Skip to content

GitLab

Unverified Commit 8e8923a7 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
Browse files

Converted AMOEBA to common platform (#3120) 

* Began converting AMOEBA to common platform

* Beginning of OpenCL platform for AMOEBA

* Converted AmoebaVdwForce to common platform

* Cleaned up reference AMOEBA tests

* Began converting AmoebaMultipoleForce to common platform

* Continue converting AmoebaMultipoleForce to common platform

* Bug fixes

* Bug fix

* Continue converting AmoebaMultipoleForce to common platform

* Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform

* Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform

* Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce

* Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce

* Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce

* Converted arrays from real3 to real

* Bug fix to OpenCL AmoebaGeneralizedKirkwoodForce

* Fixes for AMD GPUs

* Began converting HippoNonbondedForce to common platform

* Continuing to convert HippoNonbondedForce to common platform

* Continuing to convert HippoNonbondedForce to common platform

* Working on unifying PME kernels

* Fixed error on devices without 64 bit atomics

* Unified PME kernels

* Converted HippoNonbondedForce to common platform

* Creating OpenCL implementation of HippoNonbondedForce

* Continuing OpenCL implementation of HippoNonbondedForce

* Mostly finished OpenCL implementation of HippoNonbondedForce

* Eliminated three component vector types in host code

* Fix errors on CPU OpenCL

* Skip double precision tests for AMOEBA on OpenCL

* Bug fixes

* Bug fixes

* Fixed compilation error
parent 393a4dbd
Hide whitespace changes
Inline Side-by-side
Showing with 712 additions and 18938 deletions
plugins/amoeba/platforms/cuda/src/kernels/multipoleInducedField.cu
View file @ 8e8923a7
...@@ -351,16 +351,16 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, real3 de ...@@ -351,16 +351,16 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, real3 de
extern "C" __global__ void computeInducedField( extern "C" __global__ void computeInducedField(
unsigned long long* __restrict__ field, unsigned long long* __restrict__ fieldPolar, const real4* __restrict__ posq, const int2* __restrict__ exclusionTiles, unsigned long long* __restrict__ field, unsigned long long* __restrict__ fieldPolar, const real4* __restrict__ posq, const int2* __restrict__ exclusionTiles,
const real3* __restrict__ inducedDipole, const real3* __restrict__ inducedDipolePolar, unsigned int startTileIndex, unsigned int numTileIndices, const real3* __restrict__ inducedDipole, const real3* __restrict__ inducedDipolePolar, unsigned int startTileIndex, unsigned int numTileIndices,
#ifdef EXTRAPOLATED_POLARIZATION
unsigned long long* __restrict__ fieldGradient, unsigned long long* __restrict__ fieldGradientPolar,
#endif
#ifdef USE_CUTOFF #ifdef USE_CUTOFF
const int* __restrict__ tiles, const unsigned int* __restrict__ interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, const int* __restrict__ tiles, const unsigned int* __restrict__ interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize,
real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, const real4* __restrict__ blockCenter, const unsigned int* __restrict__ interactingAtoms, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, const real4* __restrict__ blockCenter, const unsigned int* __restrict__ interactingAtoms,
#elif defined USE_GK #elif defined USE_GK
unsigned long long* __restrict__ fieldS, unsigned long long* __restrict__ fieldPolarS, const real3* __restrict__ inducedDipoleS, unsigned long long* __restrict__ fieldS, unsigned long long* __restrict__ fieldPolarS, const real3* __restrict__ inducedDipoleS,
const real3* __restrict__ inducedDipolePolarS, const real* __restrict__ bornRadii, const real3* __restrict__ inducedDipolePolarS, const real* __restrict__ bornRadii,
#ifdef EXTRAPOLATED_POLARIZATION #endif
#ifdef EXTRAPOLATED_POLARIZATION
unsigned long long* __restrict__ fieldGradient, unsigned long long* __restrict__ fieldGradientPolar,
#ifdef USE_GK
unsigned long long* __restrict__ fieldGradientS, unsigned long long* __restrict__ fieldGradientPolarS, unsigned long long* __restrict__ fieldGradientS, unsigned long long* __restrict__ fieldGradientPolarS,
#endif #endif
#endif #endif
...@@ -549,10 +549,11 @@ extern "C" __global__ void computeInducedField( ...@@ -549,10 +549,11 @@ extern "C" __global__ void computeInducedField(
} }
extern "C" __global__ void recordInducedDipolesForDIIS(const long long* __restrict__ fixedField, const long long* __restrict__ fixedFieldPolar, extern "C" __global__ void recordInducedDipolesForDIIS(const long long* __restrict__ fixedField, const long long* __restrict__ fixedFieldPolar,
const float* __restrict__ polarizability, float2* __restrict__ errors, real* __restrict__ prevErrors, real* __restrict__ matrix,
const long long* __restrict__ fixedFieldS, const long long* __restrict__ inducedField, const long long* __restrict__ inducedFieldPolar, const long long* __restrict__ fixedFieldS, const long long* __restrict__ inducedField, const long long* __restrict__ inducedFieldPolar,
const real* __restrict__ inducedDipole, const real* __restrict__ inducedDipolePolar, const float* __restrict__ polarizability, float2* __restrict__ errors, const real* __restrict__ inducedDipole, const real* __restrict__ inducedDipolePolar,
real* __restrict__ prevDipoles, real* __restrict__ prevDipolesPolar, real* __restrict__ prevErrors, int iteration, bool recordPrevErrors, real* __restrict__ matrix) { real* __restrict__ prevDipoles, real* __restrict__ prevDipolesPolar, int iteration, bool recordPrevErrors) {
extern __shared__ real2 buffer[]; __shared__ real2 buffer[64];
const real fieldScale = 1/(real) 0x100000000; const real fieldScale = 1/(real) 0x100000000;
real sumErrors = 0; real sumErrors = 0;
real sumPolarErrors = 0; real sumPolarErrors = 0;
...@@ -617,7 +618,7 @@ extern "C" __global__ void recordInducedDipolesForDIIS(const long long* __restri ...@@ -617,7 +618,7 @@ extern "C" __global__ void recordInducedDipolesForDIIS(const long long* __restri
} }
extern "C" __global__ void computeDIISMatrix(real* __restrict__ prevErrors, int iteration, real* __restrict__ matrix) { extern "C" __global__ void computeDIISMatrix(real* __restrict__ prevErrors, int iteration, real* __restrict__ matrix) {
extern __shared__ real sumBuffer[]; __shared__ real sumBuffer[512];
int j = min(iteration, MAX_PREV_DIIS_DIPOLES-1); int j = min(iteration, MAX_PREV_DIIS_DIPOLES-1);
for (int i = blockIdx.x; i <= j; i += gridDim.x) { for (int i = blockIdx.x; i <= j; i += gridDim.x) {
// All the threads in this thread block work together to compute a single matrix element. // All the threads in this thread block work together to compute a single matrix element.
......
plugins/amoeba/platforms/cuda/src/kernels/multipolePme.cu
View file @ 8e8923a7
...@@ -1271,10 +1271,11 @@ extern "C" __global__ void calculateSelfEnergyAndTorque(long long* __restrict__ ...@@ -1271,10 +1271,11 @@ extern "C" __global__ void calculateSelfEnergyAndTorque(long long* __restrict__
#else #else
extern "C" __global__ void recordInducedFieldDipoles(const real* __restrict__ phid, real* const __restrict__ phip, long long* __restrict__ inducedField, extern "C" __global__ void recordInducedFieldDipoles(const real* __restrict__ phid, real* const __restrict__ phip, long long* __restrict__ inducedField,
long long* __restrict__ inducedFieldPolar, const real3* __restrict__ inducedDipole, const real3* __restrict__ inducedDipolePolar, long long* __restrict__ inducedFieldPolar, const real3* __restrict__ inducedDipole, const real3* __restrict__ inducedDipolePolar,
real3 recipBoxVecX, real3 recipBoxVecY, real3 recipBoxVecZ
#ifdef EXTRAPOLATED_POLARIZATION #ifdef EXTRAPOLATED_POLARIZATION
unsigned long long* __restrict__ fieldGradient, unsigned long long* __restrict__ fieldGradientPolar, , unsigned long long* __restrict__ fieldGradient, unsigned long long* __restrict__ fieldGradientPolar
#endif #endif
real3 recipBoxVecX, real3 recipBoxVecY, real3 recipBoxVecZ) { ) {
__shared__ real fracToCart[3][3]; __shared__ real fracToCart[3][3];
if (threadIdx.x == 0) { if (threadIdx.x == 0) {
fracToCart[0][0] = GRID_SIZE_X*recipBoxVecX.x; fracToCart[0][0] = GRID_SIZE_X*recipBoxVecX.x;
......
plugins/amoeba/platforms/cuda/tests/CMakeLists.txt
View file @ 8e8923a7
...@@ -5,6 +5,8 @@ ...@@ -5,6 +5,8 @@
ENABLE_TESTING() ENABLE_TESTING()
INCLUDE_DIRECTORIES(${CUDA_INCLUDE_DIR}) INCLUDE_DIRECTORIES(${CUDA_INCLUDE_DIR})
INCLUDE_DIRECTORIES(${OPENMM_DIR}/plugins/amoeba/tests)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/cuda/tests)
# Automatically create tests using files named "Test*.cpp" # Automatically create tests using files named "Test*.cpp"
FILE(GLOB TEST_PROGS "*Test*.cpp") FILE(GLOB TEST_PROGS "*Test*.cpp")
......
plugins/amoeba/platforms/cuda/tests/CudaAmoebaTests.h 0 → 100644
View file @ 8e8923a7
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "CudaTests.h"
extern "C" void registerAmoebaCudaKernelFactories();
using namespace OpenMM;
void setupKernels (int argc, char* argv[]) {
registerAmoebaCudaKernelFactories();
platform = dynamic_cast<CudaPlatform&>(Platform::getPlatformByName("CUDA"));
initializeTests(argc, argv);
}
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaExtrapolatedPolarization.cpp
View file @ 8e8923a7
/* -------------------------------------------------------------------------- * /* -------------------------------------------------------------------------- *
* OpenMMAmoeba * * OpenMM *
* -------------------------------------------------------------------------- * * -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from * * This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of * * Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2008-2015 Stanford University and the Authors. * * Portions copyright (c) 2021 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
* Permission is hereby granted, free of charge, to any person obtaining a * * Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), * * copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation * * to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, * * the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the * * and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: * * Software is furnished to do so, subject to the following conditions: *
* * * *
...@@ -29,498 +29,7 @@ ...@@ -29,498 +29,7 @@
* USE OR OTHER DEALINGS IN THE SOFTWARE. * * USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
/** #include "CudaAmoebaTests.h"
* This tests the CUDA implementation of the extrapolated polarization algorithms in AmoebaMultipoleForce. #include "TestAmoebaExtrapolatedPolarization.h"
*/
#include "openmm/internal/AssertionUtilities.h" void runPlatformTests() {}
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/AmoebaMultipoleForce.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/Vec3.h"
#include "openmm/Units.h"
#include <iostream>
#include <iomanip>
#include <vector>
#include <stdlib.h>
#include <stdio.h>
#define ASSERT_EQUAL_TOL_MOD(expected, found, tol, testname) {double _scale_ = std::abs(expected) > 1.0 ? std::abs(expected) : 1.0; if (!(std::abs((expected)-(found))/_scale_ <= (tol))) {std::stringstream details; details << testname << " Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_EQUAL_VEC_MOD(expected, found, tol, testname) {double _norm_ = std::sqrt(expected.dot(expected)); double _scale_ = _norm_ > 1.0 ? _norm_ : 1.0; if ((std::abs((expected[0])-(found[0]))/_scale_ > (tol)) || (std::abs((expected[1])-(found[1]))/_scale_ > (tol)) || (std::abs((expected[2])-(found[2]))/_scale_ > (tol))) {std::stringstream details; details << testname << " Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
using namespace OpenMM;
using namespace std;
extern "C" void registerAmoebaCudaKernelFactories();
const double TOL = 1e-4;
// print the energy and forces out, in AKMA units, to allow comparison with TINKER
static void printEnergyAndForces(double energy, vector<Vec3> &forces){
size_t natoms = forces.size();
double sf = 1.0;
std::cout << "Energy (SI):" << std::setw(20) << std::setprecision(10) << energy << std::endl;
std::cout << "Forces (SI):" << std::endl;
for(int i = 0; i < natoms; ++i){
std::cout << i+1 << "\t" << std::setw(20) << std::setprecision(10) << forces[i][0]*sf <<
std::setw(20) << std::setprecision(10) << forces[i][1]*sf <<
std::setw(20) << std::setprecision(10) << forces[i][2]*sf << std::endl;
}
sf = -OpenMM::KcalPerKJ/10.0;
std::cout << "Energy (AKMA):" << std::setw(20) << std::setprecision(10) << energy*OpenMM::KcalPerKJ << std::endl;
std::cout << "Forces (AKMA):" << std::endl;
for(int i = 0; i < natoms; ++i){
std::cout << i+1 << "\t" << std::setw(20) << std::setprecision(10) << forces[i][0]*sf <<
std::setw(20) << std::setprecision(10) << forces[i][1]*sf <<
std::setw(20) << std::setprecision(10) << forces[i][2]*sf << std::endl;
}
}
// compare forces and energies
static void compareForcesEnergy(std::string& testName, double expectedEnergy, double energy,
const std::vector<Vec3>& expectedForces,
const std::vector<Vec3>& forces, double tolerance) {
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC_MOD(expectedForces[ii], forces[ii], tolerance, testName);
}
ASSERT_EQUAL_TOL_MOD(expectedEnergy, energy, tolerance, testName);
}
// compare relative differences in force norms and energies
static void compareForceNormsEnergy(std::string& testName, double expectedEnergy, double energy,
std::vector<Vec3>& expectedForces,
const std::vector<Vec3>& forces, double tolerance) {
for (unsigned int ii = 0; ii < forces.size(); ii++) {
double expectedNorm = sqrt(expectedForces[ii][0]*expectedForces[ii][0] +
expectedForces[ii][1]*expectedForces[ii][1] +
expectedForces[ii][2]*expectedForces[ii][2]);
double norm = sqrt(forces[ii][0]*forces[ii][0] + forces[ii][1]*forces[ii][1] + forces[ii][2]*forces[ii][2]);
double absDiff = fabs(norm - expectedNorm);
double relDiff = 2.0*absDiff/(fabs(norm) + fabs(expectedNorm) + 1.0e-08);
if (relDiff > tolerance && absDiff > 0.001) {
std::stringstream details;
details << testName << "Relative difference in norms " << relDiff << " larger than allowed tolerance at particle=" << ii;
details << ": norms=" << norm << " expected norm=" << expectedNorm;
throwException(__FILE__, __LINE__, details.str());
}
}
double energyAbsDiff = fabs(expectedEnergy - energy);
double energyRelDiff = 2.0*energyAbsDiff/(fabs(expectedEnergy) + fabs(energy) + 1.0e-08);
if (energyRelDiff > tolerance) {
std::stringstream details;
details << testName << "Relative difference in energies " << energyRelDiff << " larger than allowed tolerance.";
details << "Energies=" << energy << " expected energy=" << expectedEnergy;
throwException(__FILE__, __LINE__, details.str());
}
}
vector<Vec3> setupWaterDimer(System& system, AmoebaMultipoleForce* amoebaMultipoleForce, bool use_pol_groups) {
const int NATOMS = 6;
const char* atom_types[NATOMS] = {"O", "H1", "H2", "O", "H1", "H2"};
const double coords[NATOMS][3] = {
{ 2.000000, 2.000000, 2.000000},
{ 2.500000, 2.000000, 3.000000},
{ 1.500000, 2.000000, 3.000000},
{ 0.000000, 0.000000, 0.000000},
{ 0.500000, 0.000000, 1.000000},
{ -0.500000, 0.000000, 1.000000}
};
std::map < std::string, double > tholemap;
std::map < std::string, double > polarmap;
std::map < std::string, double > chargemap;
std::map < std::string, std::vector<double> > dipolemap;
std::map < std::string, std::vector<double> > quadrupolemap;
std::map < std::string, AmoebaMultipoleForce::MultipoleAxisTypes > axesmap;
std::map < std::string, std::vector<int> > anchormap;
std::map < std::string, double > massmap;
std::map < std::string, std::vector<int> > polgrpmap;
std::map < std::string, std::vector<int> > cov12map;
std::map < std::string, std::vector<int> > cov13map;
axesmap["O"] = AmoebaMultipoleForce::Bisector;
axesmap["H1"] = AmoebaMultipoleForce::ZThenX;
axesmap["H2"] = AmoebaMultipoleForce::ZThenX;
chargemap["O"] = -0.51966;
chargemap["H1"] = 0.25983;
chargemap["H2"] = 0.25983;
int oanc[3] = {1, 2, 0};
int h1anc[3] = {-1, 1, 0};
int h2anc[3] = {-2, -1, 0};
std::vector<int> oancv(&oanc[0], &oanc[3]);
std::vector<int> h1ancv(&h1anc[0], &h1anc[3]);
std::vector<int> h2ancv(&h2anc[0], &h2anc[3]);
anchormap["O"] = oancv;
anchormap["H1"] = h1ancv;
anchormap["H2"] = h2ancv;
double od[3] = {0.0, 0.0, 0.00755612136146};
double hd[3] = {-0.00204209484795, 0.0, -0.00307875299958};
std::vector<double> odv(&od[0], &od[3]);
std::vector<double> hdv(&hd[0], &hd[3]);
dipolemap["O"] = odv;
dipolemap["H1"] = hdv;
dipolemap["H2"] = hdv;
double oq[9] = {0.000354030721139, 0.0, 0.0,
0.0, -0.000390257077096, 0.0,
0.0, 0.0, 3.62263559571e-05};
double hq[9] = {-3.42848248983e-05, 0.0, -1.89485963908e-06,
0.0, -0.000100240875193, 0.0,
-1.89485963908e-06, 0.0, 0.000134525700091};
std::vector<double> oqv(&oq[0], &oq[9]);
std::vector<double> hqv(&hq[0], &hq[9]);
quadrupolemap["O"] = oqv;
quadrupolemap["H1"] = hqv;
quadrupolemap["H2"] = hqv;
polarmap["O"] = 0.3069876538;
polarmap["H1"] = 0.2813500172;
polarmap["H2"] = 0.2813500172;
polarmap["O"] = 0.000837;
polarmap["H1"] = 0.000496;
polarmap["H2"] = 0.000496;
tholemap["O"] = 0.3900;
tholemap["H1"] = 0.3900;
tholemap["H2"] = 0.3900;
massmap["O"] = 15.999;
massmap["H1"] = 1.0080000;
massmap["H2"] = 1.0080000;
int opg[3] = {0,1,2};
int h1pg[3] = {-1,0,1};
int h2pg[3] = {-2,-1,0};
std::vector<int> opgv(&opg[0], &opg[3]);
std::vector<int> h1pgv(&h1pg[0], &h1pg[3]);
std::vector<int> h2pgv(&h2pg[0], &h2pg[3]);
if(!use_pol_groups){
opgv.clear();
h1pgv.clear();
h2pgv.clear();
}
polgrpmap["O"] = opgv;
polgrpmap["H1"] = h1pgv;
polgrpmap["H2"] = h2pgv;
int cov12o[2] = {1,2};
int cov12h1[1] = {-1};
int cov12h2[1] = {-2};
std::vector<int> cov12ov(&cov12o[0], &cov12o[2]);
std::vector<int> cov12h1v(&cov12h1[0], &cov12h1[1]);
std::vector<int> cov12h2v(&cov12h2[0], &cov12h2[1]);
cov12map["O"] = cov12ov;
cov12map["H1"] = cov12h1v;
cov12map["H2"] = cov12h2v;
int cov13h1[1] = {1};
int cov13h2[1] = {-1};
std::vector<int> cov13h1v(&cov13h1[0], &cov13h1[1]);
std::vector<int> cov13h2v(&cov13h2[0], &cov13h2[1]);
cov13map["O"] = std::vector<int>();
cov13map["H1"] = cov13h1v;
cov13map["H2"] = cov13h2v;
std::vector<Vec3> positions(NATOMS);
for(int atom = 0; atom < NATOMS; ++atom){
const char* element = atom_types[atom];
double damp = polarmap[element];
double alpha = pow(damp, 1.0/6.0);
int atomz = atom + anchormap[element][0];
int atomx = atom + anchormap[element][1];
int atomy = anchormap[element][2]==0 ? -1 : atom + anchormap[element][2];
amoebaMultipoleForce->addMultipole(chargemap[element], dipolemap[element], quadrupolemap[element],
axesmap[element], atomz, atomx, atomy, tholemap[element], alpha, damp);
system.addParticle(massmap[element]);
double offset =0.0;
positions[atom] = Vec3(coords[atom][0]+offset, coords[atom][1]+offset, coords[atom][2]+offset)*OpenMM::NmPerAngstrom;
// Polarization groups
std::vector<int> tmppol;
std::vector<int>& polgrps = polgrpmap[element];
for(int i=0; i < polgrps.size(); ++i)
tmppol.push_back(polgrps[i]+atom);
if(!tmppol.empty())
amoebaMultipoleForce->setCovalentMap(atom, AmoebaMultipoleForce::PolarizationCovalent11, tmppol);
// 1-2 covalent groups
std::vector<int> tmp12;
std::vector<int>& cov12s = cov12map[element];
for(int i=0; i < cov12s.size(); ++i)
tmp12.push_back(cov12s[i]+atom);
if(!tmp12.empty())
amoebaMultipoleForce->setCovalentMap(atom, AmoebaMultipoleForce::Covalent12, tmp12);
// 1-3 covalent groups
std::vector<int> tmp13;
std::vector<int>& cov13s = cov13map[element];
for(int i=0; i < cov13s.size(); ++i)
tmp13.push_back(cov13s[i]+atom);
if(!tmp13.empty())
amoebaMultipoleForce->setCovalentMap(atom, AmoebaMultipoleForce::Covalent13, tmp13);
}
system.addForce(amoebaMultipoleForce);
return positions;
}
static void check_finite_differences(vector<Vec3> analytic_forces, Context &context, vector<Vec3> positions)
{
double tol = 1e-5;
// We allow more permissive testing for single precision.
if(Platform::getPlatformByName("CUDA").getPropertyValue(context, "Precision") != "double") tol = 5e-4;
// Take a small step in the direction of the energy gradient and see whether the potential energy changes by the expected amount.
double norm = 0.0;
for (auto& f : analytic_forces)
norm += f.dot(f);
norm = std::sqrt(norm);
const double stepSize = 1e-3;
double step = 0.5*stepSize/norm;
vector<Vec3> positions2(analytic_forces.size()), positions3(analytic_forces.size());
for (int i = 0; i < (int) positions.size(); ++i) {
Vec3 p = positions[i];
Vec3 f = analytic_forces[i];
positions2[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
positions3[i] = Vec3(p[0]+f[0]*step, p[1]+f[1]*step, p[2]+f[2]*step);
}
context.setPositions(positions2);
State state2 = context.getState(State::Energy);
context.setPositions(positions3);
State state3 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state3.getPotentialEnergy())/stepSize, tol);
}
static void testWaterDimerTriclinicPME() {
std::string testName = "testWaterDimerTriclinicPME";
System system;
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
vector<Vec3> coords = setupWaterDimer(system, amoebaMultipoleForce, true);
system.setDefaultPeriodicBoxVectors(Vec3(2.0, 0.0, 0.0),
Vec3(0.2, 2.0, 0.0),
Vec3(0.1, 0.5, 2.0));
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::PME);
amoebaMultipoleForce->setPolarizationType(AmoebaMultipoleForce::Extrapolated);
std::vector<double> coefs;
coefs.push_back(0.0); // The mu_0 coefficient
coefs.push_back(-0.3); // The mu_1 coefficient
coefs.push_back(0.0); // The mu_2 coefficient
coefs.push_back(1.3); // The mu_3 coefficient
amoebaMultipoleForce->setExtrapolationCoefficients(coefs);
amoebaMultipoleForce->setCutoffDistance(9.0*OpenMM::NmPerAngstrom);
amoebaMultipoleForce->setAEwald(4);
amoebaMultipoleForce->setEwaldErrorTolerance(1.0e-06);
std::vector<int> pmeGridDimension(3);
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2] = 64;
amoebaMultipoleForce->setPmeGridDimensions(pmeGridDimension);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
context.setPositions(coords);
OpenMM::State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
double energy = state.getPotentialEnergy();
// printEnergyAndForces(energy, forces);
double expectedEnergy = -1.945797427;
std::vector<Vec3> expectedForces(forces.size());
expectedForces[0] = Vec3( -131.1099603, -187.2725558, 36.94657685);
expectedForces[1] = Vec3( 38.6397841, 2.410997985, 8.008437937);
expectedForces[2] = Vec3( 38.69034185, 117.5018257, 32.43097836);
expectedForces[3] = Vec3( -117.3212339, -102.3366145, -30.50621066);
expectedForces[4] = Vec3( 124.8343077, 169.7729804, -24.10742414);
expectedForces[5] = Vec3( 46.26244074, -0.07194110719, -22.77727325);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
check_finite_differences(forces, context, coords);
}
static void testWaterDimerTriclinicPMENoPolGroups() {
std::string testName = "testWaterDimerTriclinicPMENoPolGroups";
System system;
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
vector<Vec3> coords = setupWaterDimer(system, amoebaMultipoleForce, false);
system.setDefaultPeriodicBoxVectors(Vec3(2.0, 0.0, 0.0),
Vec3(0.2, 2.0, 0.0),
Vec3(0.1, 0.5, 2.0));
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::PME);
amoebaMultipoleForce->setPolarizationType(AmoebaMultipoleForce::Extrapolated);
std::vector<double> coefs;
coefs.push_back(0.0); // The mu_0 coefficient
coefs.push_back(-0.3); // The mu_1 coefficient
coefs.push_back(0.0); // The mu_2 coefficient
coefs.push_back(1.3); // The mu_3 coefficient
amoebaMultipoleForce->setExtrapolationCoefficients(coefs);
amoebaMultipoleForce->setCutoffDistance(9.0*OpenMM::NmPerAngstrom);
amoebaMultipoleForce->setAEwald(4);
amoebaMultipoleForce->setEwaldErrorTolerance(1.0e-06);
std::vector<int> pmeGridDimension(3);
pmeGridDimension[0] = pmeGridDimension[1] = pmeGridDimension[2] = 64;
amoebaMultipoleForce->setPmeGridDimensions(pmeGridDimension);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
context.setPositions(coords);
OpenMM::State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
double energy = state.getPotentialEnergy();
// printEnergyAndForces(energy, forces);
double expectedEnergy = -1.840068409;
std::vector<Vec3> expectedForces(forces.size());
expectedForces[0] = Vec3( -69.85154559, -104.2092334, 3.586495334);
expectedForces[1] = Vec3( 19.50350452, -14.5844519, 9.400418341);
expectedForces[2] = Vec3( 16.75641493, 75.15006506, 19.14553199);
expectedForces[3] = Vec3( -67.24268213, -47.39994175, -18.81277222);
expectedForces[4] = Vec3( 75.15808251, 110.6109313, 4.355432435);
expectedForces[5] = Vec3( 25.67255306, -19.56378113, -17.68217953);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
check_finite_differences(forces, context, coords);
}
static void testWaterDimerNoCutoff() {
std::string testName = "testWaterDimerNoCutoff";
System system;
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
vector<Vec3> coords = setupWaterDimer(system, amoebaMultipoleForce, true);
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::NoCutoff);
amoebaMultipoleForce->setPolarizationType(AmoebaMultipoleForce::Extrapolated);
std::vector<double> coefs;
coefs.push_back(0.0); // The mu_0 coefficient
coefs.push_back(-0.3); // The mu_1 coefficient
coefs.push_back(0.0); // The mu_2 coefficient
coefs.push_back(1.3); // The mu_3 coefficient
amoebaMultipoleForce->setExtrapolationCoefficients(coefs);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
context.setPositions(coords);
OpenMM::State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
double energy = state.getPotentialEnergy();
// printEnergyAndForces(energy, forces);
double expectedEnergy = -1.399194432;
std::vector<Vec3> expectedForces(forces.size());
expectedForces[0] = Vec3( -130.7294487, -186.3287444, 41.40628056);
expectedForces[1] = Vec3( 38.90143386, 2.140957908, 5.564712102);
expectedForces[2] = Vec3( 38.32881448, 117.0462626, 29.90093041);
expectedForces[3] = Vec3( -117.1147396, -101.6981494, -25.55733439);
expectedForces[4] = Vec3( 124.7421318, 169.1571359, -26.38724373);
expectedForces[5] = Vec3( 45.87180816, -0.3174626947, -24.92734495);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
check_finite_differences(forces, context, coords);
}
static void testWaterDimerNoCutoffNoPolGroups() {
std::string testName = "testWaterDimerNoCutoffNoPolGroups";
System system;
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
vector<Vec3> coords = setupWaterDimer(system, amoebaMultipoleForce, false);
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::NoCutoff);
amoebaMultipoleForce->setPolarizationType(AmoebaMultipoleForce::Extrapolated);
std::vector<double> coefs;
coefs.push_back(0.0); // The mu_0 coefficient
coefs.push_back(-0.3); // The mu_1 coefficient
coefs.push_back(0.0); // The mu_2 coefficient
coefs.push_back(1.3); // The mu_3 coefficient
amoebaMultipoleForce->setExtrapolationCoefficients(coefs);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
context.setPositions(coords);
OpenMM::State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
double energy = state.getPotentialEnergy();
// printEnergyAndForces(energy, forces);
double expectedEnergy = -1.56926564;
std::vector<Vec3> expectedForces(forces.size());
expectedForces[0] = Vec3( -69.623843, -103.7006124, 6.162774255);
expectedForces[1] = Vec3( 19.54326912, -14.69441322, 8.014369439);
expectedForces[2] = Vec3( 16.65441143, 74.88100242, 17.70364405);
expectedForces[3] = Vec3( -67.10049929, -47.08900953, -16.01092086);
expectedForces[4] = Vec3( 74.98800293, 110.2649458, 3.020145768);
expectedForces[5] = Vec3( 25.53865881, -19.66191302, -18.89001266);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
check_finite_differences(forces, context, coords);
}
int main(int numberOfArguments, char* argv[]) {
try {
registerAmoebaCudaKernelFactories();
if (numberOfArguments > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", std::string(argv[1]));
/*
* Water dimer energy / force tests under various conditions.
*/
// PME, triclinic
testWaterDimerTriclinicPME();
// PME, triclinic, no polarization groups
testWaterDimerTriclinicPMENoPolGroups();
// No cutoff
testWaterDimerNoCutoff();
// No cutoff, no polarization groups
testWaterDimerNoCutoffNoPolGroups();
}
catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaGeneralizedKirkwoodForce.cpp
View file @ 8e8923a7
This source diff could not be displayed because it is too large. You can view the blob instead.
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaMultipoleForce.cpp
View file @ 8e8923a7
This source diff could not be displayed because it is too large. You can view the blob instead.
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaTorsionTorsionForce.cpp
View file @ 8e8923a7
This source diff could not be displayed because it is too large. You can view the blob instead.
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaVdwForce.cpp
View file @ 8e8923a7
/* -------------------------------------------------------------------------- * /* -------------------------------------------------------------------------- *
* OpenMMAmoeba * * OpenMM *
* -------------------------------------------------------------------------- * * -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from * * This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of * * Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2008-2020 Stanford University and the Authors. * * Portions copyright (c) 2021 Stanford University and the Authors. *
* Authors: Mark Friedrichs * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
* Permission is hereby granted, free of charge, to any person obtaining a * * Permission is hereby granted, free of charge, to any person obtaining a *
...@@ -29,2261 +29,7 @@ ...@@ -29,2261 +29,7 @@
* USE OR OTHER DEALINGS IN THE SOFTWARE. * * USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
/** #include "CudaAmoebaTests.h"
* This tests the CUDA implementation of CudaAmoebaVdwForce. #include "TestAmoebaVdwForce.h"
*/
#include "openmm/internal/AssertionUtilities.h" void runPlatformTests() {}
#include "openmm/Context.h"
#include "openmm/CustomNonbondedForce.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/AmoebaVdwForce.h"
#include "openmm/LangevinIntegrator.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
#include <stdlib.h>
#include <stdio.h>
#define ASSERT_EQUAL_TOL_MOD(expected, found, tol, testname) {double _scale_ = std::abs(expected) > 1.0 ? std::abs(expected) : 1.0; if (!(std::abs((expected)-(found))/_scale_ <= (tol))) {std::stringstream details; details << testname << " Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_EQUAL_VEC_MOD(expected, found, tol,testname) {ASSERT_EQUAL_TOL_MOD((expected)[0], (found)[0], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[1], (found)[1], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[2], (found)[2], (tol),(testname));};
using namespace OpenMM;
using namespace std;
extern "C" void registerAmoebaCudaKernelFactories();
const double TOL = 1e-4;
void testVdw() {
System system;
int numberOfParticles = 6;
AmoebaVdwForce* amoebaVdwForce = new AmoebaVdwForce();
std::string sigmaCombiningRule = std::string("CUBIC-MEAN");
amoebaVdwForce->setSigmaCombiningRule(sigmaCombiningRule);
std::string epsilonCombiningRule = std::string("HHG");
amoebaVdwForce->setEpsilonCombiningRule(epsilonCombiningRule);
for (int ii = 0; ii < numberOfParticles; ii++) {
int indexIV;
double mass, sigma, epsilon, reduction;
std::vector< int > exclusions;
if (ii == 0 || ii == 3) {
mass = 16.0;
indexIV = ii;
sigma = 1.70250E+00;
epsilon = 1.10000E-01;
reduction = 0.0;
} else {
mass = 1.0;
indexIV = ii < 3 ? 0 : 3;
sigma = 1.32750E+00;
epsilon = 1.35000E-02;
reduction = 0.91;
}
// exclusions
if (ii < 3) {
exclusions.push_back (0);
exclusions.push_back (1);
exclusions.push_back (2);
} else {
exclusions.push_back (3);
exclusions.push_back (4);
exclusions.push_back (5);
}
system.addParticle(mass);
amoebaVdwForce->addParticle(indexIV, sigma, epsilon, reduction);
amoebaVdwForce->setParticleExclusions(ii, exclusions);
}
LangevinIntegrator integrator(0.0, 0.1, 0.01);
std::vector<Vec3> positions(numberOfParticles);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy;
positions[0] = Vec3(-0.254893450E+02, -0.876646600E+01, 0.174761600E+01);
positions[1] = Vec3(-0.263489690E+02, -0.907798000E+01, 0.205385100E+01);
positions[2] = Vec3(-0.252491680E+02, -0.949411200E+01, 0.115017600E+01);
positions[3] = Vec3( 0.172827200E+01, 0.195873090E+02, 0.100059800E+01);
positions[4] = Vec3( 0.129370700E+01, 0.190112810E+02, 0.169576300E+01);
positions[5] = Vec3( 0.256122300E+01, 0.191601930E+02, 0.854382000E+00);
double offset = 27.0;
for (int ii = 0; ii < 3; ii++) {
positions[ii][0] += offset;
positions[ii][1] += offset;
}
expectedForces[0] = Vec3( -0.729561040E+03, 0.425828484E+04, -0.769114213E+03);
expectedForces[1] = Vec3( 0.181000041E+02, 0.328216639E+02, -0.126210511E+02);
expectedForces[2] = Vec3( -0.943743014E+00, 0.199728310E+02, 0.884567842E+00);
expectedForces[3] = Vec3( 0.615734500E+01, -0.747350431E+03, 0.264726489E+03);
expectedForces[4] = Vec3( 0.735772031E+03, -0.353310112E+04, 0.490066356E+03);
expectedForces[5] = Vec3( -0.295245970E+02, -0.306277797E+02, 0.260578506E+02);
expectedEnergy = 0.740688488E+03;
system.addForce(amoebaVdwForce);
std::string platformName;
#define AngstromToNm 0.1
#define CalToJoule 4.184
for (int ii = 0; ii < numberOfParticles; ii++) {
positions[ii][0] *= AngstromToNm;
positions[ii][1] *= AngstromToNm;
positions[ii][2] *= AngstromToNm;
}
for (int ii = 0; ii < amoebaVdwForce->getNumParticles(); ii++) {
int indexIV, type;
double sigma, epsilon, reduction;
bool isAlchemical;
amoebaVdwForce->getParticleParameters(ii, indexIV, sigma, epsilon, reduction, isAlchemical, type);
sigma *= AngstromToNm;
epsilon *= CalToJoule;
amoebaVdwForce->setParticleParameters(ii, indexIV, sigma, epsilon, reduction, isAlchemical, type);
}
platformName = "CUDA";
Context context(system, integrator, Platform::getPlatformByName(platformName));
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
const double conversion = -AngstromToNm/CalToJoule;
for (unsigned int ii = 0; ii < forces.size(); ii++) {
forces[ii][0] *= conversion;
forces[ii][1] *= conversion;
forces[ii][2] *= conversion;
}
expectedEnergy *= CalToJoule;
double tolerance = 1.0e-03;
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC(expectedForces[ii], forces[ii], tolerance);
}
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), tolerance);
// Try changing the particle parameters and make sure it's still correct.
for (int i = 0; i < numberOfParticles; i++) {
int indexIV, type;
double mass, sigma, epsilon, reduction;
bool isAlchemical;
amoebaVdwForce->getParticleParameters(i, indexIV, sigma, epsilon, reduction, isAlchemical, type);
amoebaVdwForce->setParticleParameters(i, indexIV, 0.9*sigma, 2.0*epsilon, 0.95*reduction, isAlchemical, type);
}
LangevinIntegrator integrator2(0.0, 0.1, 0.01);
Context context2(system, integrator2, Platform::getPlatformByName(platformName));
context2.setPositions(positions);
State state1 = context.getState(State::Forces | State::Energy);
State state2 = context2.getState(State::Forces | State::Energy);
bool exceptionThrown = false;
try {
// This should throw an exception.
for (int i = 0; i < numberOfParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], tolerance);
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaVdwForce->updateParametersInContext(context);
state1 = context.getState(State::Forces | State::Energy);
for (int i = 0; i < numberOfParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], tolerance);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), tolerance);
}
void setupAndGetForcesEnergyVdwAmmonia2(const std::string& sigmaCombiningRule, const std::string& epsilonCombiningRule, double cutoff,
double boxDimension, std::vector<Vec3>& forces, double& energy,
AmoebaVdwForce::AlchemicalMethod alchemicalMethod, int softcorePower, double softcoreAlpha, double vdwLambda){
// beginning of Vdw setup
System system;
AmoebaVdwForce* amoebaVdwForce = new AmoebaVdwForce();
int numberOfParticles = 8;
amoebaVdwForce->setSigmaCombiningRule(sigmaCombiningRule);
amoebaVdwForce->setEpsilonCombiningRule(epsilonCombiningRule);
amoebaVdwForce->setCutoff(cutoff);
bool alchemical = false;
if (alchemicalMethod != AmoebaVdwForce::None) {
amoebaVdwForce->setAlchemicalMethod(alchemicalMethod);
amoebaVdwForce->setSoftcorePower(softcorePower);
amoebaVdwForce->setSoftcoreAlpha(softcoreAlpha);
alchemical = true;
}
if (boxDimension > 0.0) {
Vec3 a(boxDimension, 0.0, 0.0);
Vec3 b(0.0, boxDimension, 0.0);
Vec3 c(0.0, 0.0, boxDimension);
system.setDefaultPeriodicBoxVectors(a, b, c);
amoebaVdwForce->setNonbondedMethod(AmoebaVdwForce::CutoffPeriodic);
amoebaVdwForce->setUseDispersionCorrection(1);
}
else {
amoebaVdwForce->setNonbondedMethod(AmoebaVdwForce::NoCutoff);
amoebaVdwForce->setUseDispersionCorrection(0);
}
// addParticle: ivIndex, radius, epsilon, reductionFactor
system.addParticle( 1.4007000e+01);
amoebaVdwForce->addParticle(0, 1.8550000e-01, 4.3932000e-01, 0.0000000e+00);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(0, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(0, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(0, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01);
system.addParticle( 1.4007000e+01);
amoebaVdwForce->addParticle(4, 1.8550000e-01, 4.3932000e-01, 0.0000000e+00, alchemical);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(4, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01, alchemical);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(4, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01, alchemical);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(4, 1.3500000e-01, 8.3680000e-02, 9.1000000e-01, alchemical);
// ParticleExclusions
std::vector< int > exclusions;
exclusions.resize(0);
exclusions.push_back(0);
exclusions.push_back(1);
exclusions.push_back(2);
exclusions.push_back(3);
amoebaVdwForce->setParticleExclusions(0, exclusions);
exclusions.resize(0);
exclusions.push_back(1);
exclusions.push_back(0);
exclusions.push_back(2);
exclusions.push_back(3);
amoebaVdwForce->setParticleExclusions(1, exclusions);
exclusions.resize(0);
exclusions.push_back(2);
exclusions.push_back(0);
exclusions.push_back(1);
exclusions.push_back(3);
amoebaVdwForce->setParticleExclusions(2, exclusions);
exclusions.resize(0);
exclusions.push_back(3);
exclusions.push_back(0);
exclusions.push_back(1);
exclusions.push_back(2);
amoebaVdwForce->setParticleExclusions(3, exclusions);
exclusions.resize(0);
exclusions.push_back(4);
exclusions.push_back(5);
exclusions.push_back(6);
exclusions.push_back(7);
amoebaVdwForce->setParticleExclusions(4, exclusions);
exclusions.resize(0);
exclusions.push_back(5);
exclusions.push_back(4);
exclusions.push_back(6);
exclusions.push_back(7);
amoebaVdwForce->setParticleExclusions(5, exclusions);
exclusions.resize(0);
exclusions.push_back(6);
exclusions.push_back(4);
exclusions.push_back(5);
exclusions.push_back(7);
amoebaVdwForce->setParticleExclusions(6, exclusions);
exclusions.resize(0);
exclusions.push_back(7);
exclusions.push_back(4);
exclusions.push_back(5);
exclusions.push_back(6);
amoebaVdwForce->setParticleExclusions(7, exclusions);
// end of Vdw setup
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 1.5927280e-01, 1.7000000e-06, 1.6491000e-03);
positions[1] = Vec3( 2.0805540e-01, -8.1258800e-02, 3.7282500e-02);
positions[2] = Vec3( 2.0843610e-01, 8.0953200e-02, 3.7462200e-02);
positions[3] = Vec3( 1.7280780e-01, 2.0730000e-04, -9.8741700e-02);
positions[4] = Vec3( -1.6743680e-01, 1.5900000e-05, -6.6149000e-03);
positions[5] = Vec3( -2.0428260e-01, 8.1071500e-02, 4.1343900e-02);
positions[6] = Vec3( -6.7308300e-02, 1.2800000e-05, 1.0623300e-02);
positions[7] = Vec3( -2.0426290e-01, -8.1231400e-02, 4.1033500e-02);
system.addForce(amoebaVdwForce);
std::string platformName;
platformName = "CUDA";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName(platformName));
// Load the vdw lambda value into the context.
if (alchemicalMethod != AmoebaVdwForce::None) {
context.setParameter(AmoebaVdwForce::Lambda(), vdwLambda);
}
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
forces = state.getForces();
energy = state.getPotentialEnergy();
}
void setupAndGetForcesEnergyVdwAmmonia(const std::string& sigmaCombiningRule, const std::string& epsilonCombiningRule, double cutoff,
double boxDimension, std::vector<Vec3>& forces, double& energy) {
AmoebaVdwForce::AlchemicalMethod alchemicalMethod = AmoebaVdwForce::None;
int softcorePower = 5;
double softcoreAlpha = 0.7;
double vdwLambda = 1.0;
setupAndGetForcesEnergyVdwAmmonia2(sigmaCombiningRule, epsilonCombiningRule, cutoff, boxDimension, forces, energy,
alchemicalMethod, softcorePower, softcoreAlpha, vdwLambda);
}
void compareForcesEnergy(std::string& testName, double expectedEnergy, double energy,
std::vector<Vec3>& expectedForces,
std::vector<Vec3>& forces, double tolerance) {
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC_MOD(expectedForces[ii], forces[ii], tolerance, testName);
}
ASSERT_EQUAL_TOL_MOD(expectedEnergy, energy, tolerance, testName);
}
// test VDW w/ sigmaRule=CubicMean and epsilonRule=HHG
void testVdwAmmoniaCubicMeanHhg() {
std::string testName = "testVdwAmmoniaCubicMeanHhg";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia("CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 4.8012258e+00;
expectedForces[0] = Vec3( 2.9265247e+02, -1.4507808e-02, -6.9562123e+00);
expectedForces[1] = Vec3( -2.2451693e+00, 4.8143073e-01, -2.0041494e-01);
expectedForces[2] = Vec3( -2.2440698e+00, -4.7905450e-01, -2.0125284e-01);
expectedForces[3] = Vec3( -1.0840394e+00, -5.8531253e-04, 2.6934135e-01);
expectedForces[4] = Vec3( -5.6305662e+01, 1.4733908e-03, -1.8083306e-01);
expectedForces[5] = Vec3( 1.6750145e+00, -3.2448374e-01, -1.8030914e-01);
expectedForces[6] = Vec3( -2.3412420e+02, 1.0754069e-02, 7.6287492e+00);
expectedForces[7] = Vec3( 1.6756544e+00, 3.2497316e-01, -1.7906832e-01);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
// test VDW w/ sigmaRule=CubicMean and epsilonRule=W-H
void testVdwAmmoniaCubicMeanWH() {
std::string testName = "testVdwAmmoniaCubicMeanWH";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia("CUBIC-MEAN", "W-H", cutoff, boxDimension, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 3.771794e+00;
expectedForces[0] = Vec3( 2.3979839e+02, -1.1829842e-02, -5.3258772e+00);
expectedForces[1] = Vec3(-1.9942459e+00, 4.3142144e-01, -1.7290171e-01);
expectedForces[2] = Vec3(-1.9935442e+00, -4.2937965e-01, -1.7369876e-01);
expectedForces[3] = Vec3(-8.9050582e-01, -4.8659920e-04, 2.2190848e-01);
expectedForces[4] = Vec3(-5.2306326e+01, 1.4895040e-03, -3.3588483e-01);
expectedForces[5] = Vec3( 1.4153288e+00, -2.7130186e-01, -1.5480591e-01);
expectedForces[6] = Vec3(-1.8544507e+02, 8.4027272e-03, 6.0950274e+00);
expectedForces[7] = Vec3( 1.4159723e+00, 2.7168386e-01, -1.5376786e-01);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
// test alchemical VDW
void testVdwAlchemical(int power, double alpha, double lambda, AmoebaVdwForce::AlchemicalMethod method) {
std::string testName = "testVdwAlchemical";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia2("CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy,
method, power, alpha, lambda);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 4.8012258e+00;
expectedForces[0] = Vec3( 2.9265247e+02, -1.4507808e-02, -6.9562123e+00);
expectedForces[1] = Vec3(-2.2451693e+00, 4.8143073e-01, -2.0041494e-01);
expectedForces[2] = Vec3(-2.2440698e+00, -4.7905450e-01, -2.0125284e-01);
expectedForces[3] = Vec3(-1.0840394e+00, -5.8531253e-04, 2.6934135e-01);
expectedForces[4] = Vec3(-5.6305662e+01, 1.4733908e-03, -1.8083306e-01);
expectedForces[5] = Vec3( 1.6750145e+00, -3.2448374e-01, -1.8030914e-01);
expectedForces[6] = Vec3(-2.3412420e+02, 1.0754069e-02, 7.6287492e+00);
expectedForces[7] = Vec3( 1.6756544e+00, 3.2497316e-01, -1.7906832e-01);
double scale = pow(lambda, power);
expectedEnergy *= scale;
for (int i=0; i<8; i++) {
expectedForces[i] *= scale;
}
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
// test VDW w/ sigmaRule=Arithmetic and epsilonRule=Arithmetic
void testVdwAmmoniaArithmeticArithmetic() {
std::string testName = "testVdwAmmoniaArithmeticArithmetic";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia("ARITHMETIC", "ARITHMETIC", cutoff, boxDimension, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 4.2252403e+00;
expectedForces[0] = Vec3( 3.0603839e+02, -1.5550310e-02, -7.2661707e+00);
expectedForces[1] = Vec3( -2.7801357e+00, 5.8805051e-01, -2.5907269e-01);
expectedForces[2] = Vec3( -2.7753968e+00, -5.8440732e-01, -2.5969111e-01);
expectedForces[3] = Vec3( -2.2496416e+00, -1.1797440e-03, 5.5501757e-01);
expectedForces[4] = Vec3( -5.5077629e+01, 8.3417114e-04, -3.3668921e-01);
expectedForces[5] = Vec3( 2.3752452e+00, -4.6788669e-01, -2.4907764e-01);
expectedForces[6] = Vec3( -2.4790697e+02, 1.1419770e-02, 8.0629999e+00);
expectedForces[7] = Vec3( 2.3761408e+00, 4.6871961e-01, -2.4731607e-01);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
// test VDW w/ sigmaRule=Geometric and epsilonRule=Geometric
void testVdwAmmoniaGeometricGeometric() {
std::string testName = "testVdwAmmoniaGeometricGeometric";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia("GEOMETRIC", "GEOMETRIC", cutoff, boxDimension, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 2.5249914e+00;
expectedForces[0] = Vec3( 2.1169631e+02, -1.0710925e-02, -4.3728025e+00);
expectedForces[1] = Vec3( -2.2585621e+00, 4.8409995e-01, -2.0188344e-01);
expectedForces[2] = Vec3( -2.2551351e+00, -4.8124855e-01, -2.0246986e-01);
expectedForces[3] = Vec3( -1.7178028e+00, -9.0851787e-04, 4.2466975e-01);
expectedForces[4] = Vec3( -4.8302147e+01, 9.6603376e-04, -5.7972068e-01);
expectedForces[5] = Vec3( 1.8100634e+00, -3.5214093e-01, -1.9357207e-01);
expectedForces[6] = Vec3( -1.6078365e+02, 7.2117601e-03, 5.3180261e+00);
expectedForces[7] = Vec3( 1.8109211e+00, 3.5273117e-01, -1.9224723e-01);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
void testVdwAmmoniaCubicMeanHarmonic() {
std::string testName = "testVdwAmmoniaCubicMeanHarmonic";
int numberOfParticles = 8;
double boxDimension = -1.0;
double cutoff = 9000000.0;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia("CUBIC-MEAN", "HARMONIC", cutoff, boxDimension, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 4.1369069e+00;
expectedForces[0] = Vec3( 2.5854436e+02, -1.2779529e-02, -5.9041148e+00);
expectedForces[1] = Vec3( -2.0832419e+00, 4.4915831e-01, -1.8266000e-01);
expectedForces[2] = Vec3( -2.0823991e+00, -4.4699804e-01, -1.8347141e-01);
expectedForces[3] = Vec3( -9.5914714e-01, -5.2162026e-04, 2.3873165e-01);
expectedForces[4] = Vec3( -5.3724787e+01, 1.4838241e-03, -2.8089191e-01);
expectedForces[5] = Vec3( 1.5074325e+00, -2.9016397e-01, -1.6385118e-01);
expectedForces[6] = Vec3( -2.0271029e+02, 9.2367947e-03, 6.6389988e+00);
expectedForces[7] = Vec3( 1.5080748e+00, 2.9058422e-01, -1.6274118e-01);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
// test w/ cutoff=0.25 nm; single ixn between two particles (0 and 6); force nonzero on
// particle 4 due to reduction applied to NH
// the distance between 0 and 6 is ~ 0.235 so the ixn is in the tapered region
void testVdwTaper() {
std::string testName = "testVdwTaper";
int numberOfParticles = 8;
double boxDimension = 50.0;
double cutoff = 0.25;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia("CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 3.5478444e+00;
expectedForces[0] = Vec3( 5.6710779e+02, -2.7391004e-02, -1.7867730e+01);
expectedForces[1] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00);
expectedForces[2] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00);
expectedForces[3] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00);
expectedForces[4] = Vec3( -5.1039701e+01, 2.4651903e-03, 1.6080957e+00);
expectedForces[5] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00);
expectedForces[6] = Vec3( -5.1606809e+02, 2.4925813e-02, 1.6259634e+01);
expectedForces[7] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
// test PBC
void testVdwPBC() {
std::string testName = "testVdwPBC";
int numberOfParticles = 8;
double boxDimension = 0.6;
double cutoff = 0.25;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwAmmonia("CUBIC-MEAN", "HHG", cutoff, boxDimension, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = 1.4949141e+01;
expectedForces[0] = Vec3( 5.1453069e+02, 4.9751912e-01, -1.2759570e+01);
expectedForces[1] = Vec3( -2.5622586e+02, -4.6524265e+01, 2.4281465e+01);
expectedForces[2] = Vec3( -2.7538705e+02, 5.1831690e+01, 2.7367710e+01);
expectedForces[3] = Vec3( -0.0000000e+00, -0.0000000e+00, -0.0000000e+00);
expectedForces[4] = Vec3( 3.0883034e+02, -5.8876974e+00, -5.8286122e+01);
expectedForces[5] = Vec3( 1.1319359e+02, -3.2047069e-01, 1.6181231e+00);
expectedForces[6] = Vec3( -5.1606809e+02, 2.4925813e-02, 1.6259634e+01);
expectedForces[7] = Vec3( 1.1112638e+02, 3.7829857e-01, 1.5187587e+00);
// tolerance is higher here due to interpolation used in setting tapering coefficients;
// if tapering turned off, then absolute difference < 2.0e-05
double tolerance = 5.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
}
// create box of 216 water molecules
void setupAndGetForcesEnergyVdwWater(const std::string& sigmaCombiningRule, const std::string& epsilonCombiningRule, double cutoff,
double boxDimension, int includeVdwDispersionCorrection,
std::vector<Vec3>& forces, double& energy) {
// beginning of Vdw setup
System system;
AmoebaVdwForce* amoebaVdwForce = new AmoebaVdwForce();;
int numberOfParticles = 648;
amoebaVdwForce->setSigmaCombiningRule(sigmaCombiningRule);
amoebaVdwForce->setEpsilonCombiningRule(epsilonCombiningRule);
amoebaVdwForce->setCutoff(cutoff);
if (boxDimension > 0.0) {
Vec3 a(boxDimension, 0.0, 0.0);
Vec3 b(0.0, boxDimension, 0.0);
Vec3 c(0.0, 0.0, boxDimension);
system.setDefaultPeriodicBoxVectors(a, b, c);
amoebaVdwForce->setNonbondedMethod(AmoebaVdwForce::CutoffPeriodic);
amoebaVdwForce->setUseDispersionCorrection(includeVdwDispersionCorrection);
} else {
amoebaVdwForce->setNonbondedMethod(AmoebaVdwForce::NoCutoff);
amoebaVdwForce->setUseDispersionCorrection(0);
}
// addParticle: ivIndex, radius, epsilon, reductionFactor
int classIndex = 0;
for (unsigned int ii = 0; ii < numberOfParticles; ii += 3) {
system.addParticle( 1.5995000e+01);
amoebaVdwForce->addParticle(ii, 1.7025000e-01, 4.6024000e-01, 0.0000000e+00);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(ii, 1.3275000e-01, 5.6484000e-02, 9.1000000e-01);
system.addParticle( 1.0080000e+00);
amoebaVdwForce->addParticle(ii, 1.3275000e-01, 5.6484000e-02, 9.1000000e-01);
}
// exclusions
std::vector< int > exclusions(3);
for (unsigned int ii = 0; ii < numberOfParticles; ii += 3) {
exclusions[0] = ii;
exclusions[1] = ii+1;
exclusions[2] = ii+2;
amoebaVdwForce->setParticleExclusions(ii, exclusions);
amoebaVdwForce->setParticleExclusions(ii+1, exclusions);
amoebaVdwForce->setParticleExclusions(ii+2, exclusions);
}
// end of Vdw setup
// set positions
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 8.0394300e-01, 5.8680350e-01, 4.9277700e-02);
positions[1] = Vec3( 7.5814940e-01, 5.0226660e-01, 4.0375900e-02);
positions[2] = Vec3( 8.2870560e-01, 6.0624400e-01, -3.9707400e-02);
positions[3] = Vec3( 1.1484000e-02, -8.8765990e-01, 6.4458520e-01);
positions[4] = Vec3( 9.5892500e-02, -8.4464940e-01, 6.4052470e-01);
positions[5] = Vec3( 2.4723500e-02, -9.7944710e-01, 6.1378930e-01);
positions[6] = Vec3( -6.5763670e-01, -2.5260000e-02, 8.1046320e-01);
positions[7] = Vec3( -6.6454990e-01, 6.8992500e-02, 7.8963560e-01);
positions[8] = Vec3( -6.6845370e-01, -4.0076000e-02, 9.1037470e-01);
positions[9] = Vec3( 6.5831270e-01, 8.5501500e-02, -6.6685290e-01);
positions[10] = Vec3( 6.2600580e-01, 8.8732600e-02, -5.7651320e-01);
positions[11] = Vec3( 6.1694860e-01, 5.3229000e-03, -7.0543230e-01);
positions[12] = Vec3( 5.4954790e-01, 6.4357640e-01, 1.8420070e-01);
positions[13] = Vec3( 4.7740750e-01, 6.5609280e-01, 1.2079650e-01);
positions[14] = Vec3( 6.2544340e-01, 6.3485600e-01, 1.2346110e-01);
positions[15] = Vec3( -4.6646340e-01, -8.5021310e-01, -2.6526210e-01);
positions[16] = Vec3( -4.5053590e-01, -8.3883300e-01, -3.6069710e-01);
positions[17] = Vec3( -5.5653260e-01, -8.7510810e-01, -2.5955820e-01);
positions[18] = Vec3( -7.7550740e-01, -4.6613180e-01, 4.9045930e-01);
positions[19] = Vec3( -7.3577510e-01, -5.4400590e-01, 5.3107060e-01);
positions[20] = Vec3( -7.0755520e-01, -4.1773140e-01, 4.4037930e-01);
positions[21] = Vec3( -2.8190600e-02, 7.4872450e-01, -7.6855300e-01);
positions[22] = Vec3( -7.9443300e-02, 7.4463600e-01, -6.8256160e-01);
positions[23] = Vec3( 1.7033100e-02, 8.3813000e-01, -7.6365310e-01);
positions[24] = Vec3( -3.7112750e-01, -2.2624390e-01, -1.9170030e-01);
positions[25] = Vec3( -4.4236150e-01, -2.4258640e-01, -2.4723220e-01);
positions[26] = Vec3( -4.0233380e-01, -2.2106530e-01, -9.7227800e-02);
positions[27] = Vec3( -5.8120030e-01, -5.6157220e-01, 8.3549400e-02);
positions[28] = Vec3( -6.6764500e-01, -5.7119710e-01, 1.2970660e-01);
positions[29] = Vec3( -5.1434340e-01, -5.5317060e-01, 1.5597670e-01);
positions[30] = Vec3( 8.5281410e-01, 4.9997870e-01, 3.4439320e-01);
positions[31] = Vec3( 8.8661040e-01, 4.7595500e-01, 4.3409810e-01);
positions[32] = Vec3( 7.6829200e-01, 4.5403270e-01, 3.3783460e-01);
positions[33] = Vec3( 6.2913000e-03, 3.9622090e-01, -6.4448110e-01);
positions[34] = Vec3( -6.4546800e-02, 4.4539620e-01, -6.0008300e-01);
positions[35] = Vec3( 7.0262000e-03, 3.1229330e-01, -5.9892730e-01);
positions[36] = Vec3( 1.6883500e-02, 6.5824910e-01, 6.0982750e-01);
positions[37] = Vec3( 2.9114400e-02, 6.3714540e-01, 7.0403040e-01);
positions[38] = Vec3( -3.9569500e-02, 5.9419720e-01, 5.6714930e-01);
positions[39] = Vec3( 3.7393550e-01, 6.2909200e-01, 8.1318410e-01);
positions[40] = Vec3( 4.1500630e-01, 6.1010560e-01, 9.0110400e-01);
positions[41] = Vec3( 4.3953600e-01, 5.9208230e-01, 7.5268270e-01);
positions[42] = Vec3( 3.2500410e-01, 4.5615770e-01, -2.5643980e-01);
positions[43] = Vec3( 3.7432790e-01, 4.5313140e-01, -3.3754880e-01);
positions[44] = Vec3( 2.6987370e-01, 5.3785040e-01, -2.4860760e-01);
positions[45] = Vec3( 5.6184630e-01, 5.2015900e-01, 6.3763990e-01);
positions[46] = Vec3( 5.6189080e-01, 5.6140190e-01, 5.5312940e-01);
positions[47] = Vec3( 5.4901540e-01, 4.2688810e-01, 6.2109450e-01);
positions[48] = Vec3( -8.7750980e-01, 6.9408570e-01, -6.1784650e-01);
positions[49] = Vec3( -8.2179580e-01, 7.3187880e-01, -5.4705510e-01);
positions[50] = Vec3( -9.0362240e-01, 7.7367480e-01, -6.6488210e-01);
positions[51] = Vec3( -6.9406820e-01, 2.2491740e-01, 7.1940890e-01);
positions[52] = Vec3( -7.3674620e-01, 2.2091000e-01, 6.3486690e-01);
positions[53] = Vec3( -7.4149900e-01, 2.8970280e-01, 7.7200060e-01);
positions[54] = Vec3( 4.8285280e-01, -1.8445100e-02, 3.1521130e-01);
positions[55] = Vec3( 5.5574910e-01, 2.4338500e-02, 2.7236750e-01);
positions[56] = Vec3( 4.1347360e-01, 5.0063500e-02, 3.2371450e-01);
positions[57] = Vec3( -2.2024800e-01, -3.1071870e-01, 9.1706370e-01);
positions[58] = Vec3( -2.3195790e-01, -4.0722320e-01, 9.2465160e-01);
positions[59] = Vec3( -2.8015290e-01, -2.9349640e-01, 8.4209880e-01);
positions[60] = Vec3( 1.6893780e-01, 6.6734280e-01, -2.4352040e-01);
positions[61] = Vec3( 1.9716270e-01, 7.5186390e-01, -2.0536790e-01);
positions[62] = Vec3( 8.7430700e-02, 6.4225300e-01, -1.9539020e-01);
positions[63] = Vec3( -9.0804840e-01, -6.2437310e-01, -8.8188300e-02);
positions[64] = Vec3( -8.6732940e-01, -7.0428590e-01, -4.8030200e-02);
positions[65] = Vec3( -8.3644480e-01, -5.8139450e-01, -1.3828190e-01);
positions[66] = Vec3( -8.6567760e-01, -8.6537570e-01, 5.6295900e-02);
positions[67] = Vec3( -8.1778220e-01, -9.4654890e-01, 8.4163600e-02);
positions[68] = Vec3( -9.4534460e-01, -8.6858770e-01, 1.0560810e-01);
positions[69] = Vec3( -5.7716930e-01, -2.6316670e-01, -4.5880740e-01);
positions[70] = Vec3( -5.4569620e-01, -3.1693230e-01, -5.2720970e-01);
positions[71] = Vec3( -5.5496000e-01, -1.7071220e-01, -4.7392400e-01);
positions[72] = Vec3( 7.2367810e-01, -8.4678300e-01, -6.9502250e-01);
positions[73] = Vec3( 7.9899670e-01, -8.9648580e-01, -7.2759260e-01);
positions[74] = Vec3( 7.5075030e-01, -8.1725850e-01, -6.0600380e-01);
positions[75] = Vec3( -2.3769060e-01, -6.2523350e-01, 1.2921080e-01);
positions[76] = Vec3( -1.8309420e-01, -6.2163180e-01, 4.8693900e-02);
positions[77] = Vec3( -2.3929030e-01, -5.3708810e-01, 1.6453540e-01);
positions[78] = Vec3( 8.3347800e-02, -5.0189060e-01, 5.4317800e-01);
positions[79] = Vec3( 1.0917180e-01, -5.7641330e-01, 4.8632230e-01);
positions[80] = Vec3( 1.4837200e-02, -5.5084220e-01, 5.9546910e-01);
positions[81] = Vec3( 7.4250070e-01, -2.7418580e-01, 8.3795900e-02);
positions[82] = Vec3( 6.8666720e-01, -2.4554090e-01, 1.6206940e-01);
positions[83] = Vec3( 7.1516850e-01, -3.6419530e-01, 7.2493400e-02);
positions[84] = Vec3( -2.5059100e-02, 8.6314620e-01, 2.2861410e-01);
positions[85] = Vec3( 9.6445000e-03, 9.0720400e-01, 1.4964290e-01);
positions[86] = Vec3( 4.5097900e-02, 8.7155360e-01, 2.9051950e-01);
positions[87] = Vec3( 4.7779490e-01, 9.0242640e-01, 8.2515620e-01);
positions[88] = Vec3( 4.3957480e-01, 8.0786830e-01, 8.2489220e-01);
positions[89] = Vec3( 4.6833310e-01, 9.2867710e-01, 9.1788160e-01);
positions[90] = Vec3( 8.2204140e-01, 9.0145630e-01, -2.5081510e-01);
positions[91] = Vec3( 8.5191840e-01, 8.1397830e-01, -2.2168590e-01);
positions[92] = Vec3( 7.6397810e-01, 9.2011290e-01, -1.8137750e-01);
positions[93] = Vec3( -7.9443650e-01, 1.7601300e-01, 4.6436790e-01);
positions[94] = Vec3( -7.9212150e-01, 2.3533020e-01, 3.8657500e-01);
positions[95] = Vec3( -8.7057070e-01, 1.1288830e-01, 4.4595260e-01);
positions[96] = Vec3( 3.2425690e-01, 3.8214720e-01, -8.2471120e-01);
positions[97] = Vec3( 2.8321830e-01, 4.2912450e-01, -7.4875880e-01);
positions[98] = Vec3( 2.7681870e-01, 2.9837230e-01, -8.2620080e-01);
positions[99] = Vec3( 7.5575820e-01, -8.9620900e-01, 2.3680670e-01);
positions[100] = Vec3( 6.6600420e-01, -8.7027760e-01, 2.7104280e-01);
positions[101] = Vec3( 8.1544110e-01, -9.1190240e-01, 3.1149610e-01);
positions[102] = Vec3( -8.4248740e-01, 3.5007110e-01, -4.4389740e-01);
positions[103] = Vec3( -7.5693800e-01, 3.9510690e-01, -4.4710480e-01);
positions[104] = Vec3( -8.6984880e-01, 3.5457480e-01, -5.3702920e-01);
positions[105] = Vec3( 3.8837250e-01, -4.8496240e-01, 6.5322550e-01);
positions[106] = Vec3( 4.1237110e-01, -4.0401080e-01, 7.0255980e-01);
positions[107] = Vec3( 3.0065040e-01, -4.6399160e-01, 6.0513040e-01);
positions[108] = Vec3( 6.2063930e-01, -5.0831230e-01, 4.9540430e-01);
positions[109] = Vec3( 6.8959700e-01, -5.3506820e-01, 5.6328860e-01);
positions[110] = Vec3( 5.3663630e-01, -5.1121830e-01, 5.4640900e-01);
positions[111] = Vec3( 7.0354670e-01, -5.1748580e-01, -7.3878700e-02);
positions[112] = Vec3( 7.8529450e-01, -5.6535940e-01, -9.5943500e-02);
positions[113] = Vec3( 6.7807440e-01, -4.7921810e-01, -1.6187590e-01);
positions[114] = Vec3( -4.4116790e-01, -4.7749880e-01, 3.0876830e-01);
positions[115] = Vec3( -5.0645290e-01, -4.1075220e-01, 3.1159470e-01);
positions[116] = Vec3( -4.6594720e-01, -5.2568230e-01, 3.8755370e-01);
positions[117] = Vec3( -9.1937480e-01, -5.8400000e-05, -2.5359570e-01);
positions[118] = Vec3( -8.5894750e-01, -7.0402500e-02, -2.2230370e-01);
positions[119] = Vec3( -8.7441760e-01, 8.3170500e-02, -2.3447490e-01);
positions[120] = Vec3( 5.0867290e-01, 2.3568780e-01, 5.5935510e-01);
positions[121] = Vec3( 4.1446460e-01, 2.6088930e-01, 5.8683440e-01);
positions[122] = Vec3( 5.1853820e-01, 1.4937830e-01, 5.8561390e-01);
positions[123] = Vec3( -4.6831090e-01, -6.1465890e-01, -1.6794620e-01);
positions[124] = Vec3( -4.8688540e-01, -5.9611250e-01, -7.4636500e-02);
positions[125] = Vec3( -4.9162010e-01, -7.0497770e-01, -1.8127910e-01);
positions[126] = Vec3( -3.1791800e-01, -5.4450000e-03, -3.6397680e-01);
positions[127] = Vec3( -2.2253910e-01, -2.4457600e-02, -3.5240990e-01);
positions[128] = Vec3( -3.6044390e-01, -3.5065000e-02, -2.8414310e-01);
positions[129] = Vec3( 1.0461140e-01, 2.6758700e-01, -2.2684050e-01);
positions[130] = Vec3( 1.8426490e-01, 3.2453330e-01, -2.3574350e-01);
positions[131] = Vec3( 1.0569370e-01, 2.3628020e-01, -1.3834830e-01);
positions[132] = Vec3( -1.4119340e-01, 4.1653970e-01, -2.7320250e-01);
positions[133] = Vec3( -5.2065100e-02, 3.6979030e-01, -2.6662970e-01);
positions[134] = Vec3( -1.3834110e-01, 4.7690560e-01, -1.9435870e-01);
positions[135] = Vec3( -7.6602450e-01, -2.1216400e-01, -1.9516640e-01);
positions[136] = Vec3( -8.0191290e-01, -2.8391260e-01, -1.3557910e-01);
positions[137] = Vec3( -7.4415500e-01, -2.6044280e-01, -2.8169590e-01);
positions[138] = Vec3( -1.3600310e-01, 1.9674000e-01, 2.0349610e-01);
positions[139] = Vec3( -1.6201050e-01, 2.8693750e-01, 2.3123820e-01);
positions[140] = Vec3( -2.1785650e-01, 1.4514420e-01, 1.9201990e-01);
positions[141] = Vec3( 6.2897820e-01, -4.2302590e-01, -7.6557210e-01);
positions[142] = Vec3( 6.2334100e-01, -4.4471660e-01, -6.7174140e-01);
positions[143] = Vec3( 6.3346670e-01, -5.0696850e-01, -8.0495300e-01);
positions[144] = Vec3( 9.1588260e-01, -3.9845200e-02, 3.5189180e-01);
positions[145] = Vec3( 9.8891550e-01, -4.4673900e-02, 2.9156120e-01);
positions[146] = Vec3( 8.4126090e-01, -2.2841000e-03, 2.9707980e-01);
positions[147] = Vec3( 4.8470900e-01, -8.2561400e-02, 6.0082980e-01);
positions[148] = Vec3( 3.9021850e-01, -6.2932500e-02, 6.0195610e-01);
positions[149] = Vec3( 5.0563070e-01, -7.9866200e-02, 5.0777230e-01);
positions[150] = Vec3( -7.2845180e-01, -3.4650580e-01, 7.5973620e-01);
positions[151] = Vec3( -7.6073760e-01, -3.6974690e-01, 6.7323450e-01);
positions[152] = Vec3( -7.1326740e-01, -2.4916760e-01, 7.5651020e-01);
positions[153] = Vec3( -3.0896820e-01, -3.8029640e-01, 6.5520670e-01);
positions[154] = Vec3( -3.5019560e-01, -4.5571260e-01, 6.1040330e-01);
positions[155] = Vec3( -2.8479430e-01, -3.2175460e-01, 5.7933340e-01);
positions[156] = Vec3( -6.2826700e-02, -6.4315900e-02, -6.8812300e-02);
positions[157] = Vec3( -7.4971500e-02, 1.9900000e-02, -1.8191100e-02);
positions[158] = Vec3( 3.2478400e-02, -8.8932300e-02, -5.6413600e-02);
positions[159] = Vec3( 1.1667520e-01, -6.6784990e-01, 1.1452860e-01);
positions[160] = Vec3( 6.5194200e-02, -7.3080350e-01, 6.5294000e-02);
positions[161] = Vec3( 1.6133150e-01, -6.1778770e-01, 4.7196600e-02);
positions[162] = Vec3( 8.8627400e-02, -7.1850240e-01, 3.7581390e-01);
positions[163] = Vec3( 1.2356120e-01, -8.0690930e-01, 3.7094210e-01);
positions[164] = Vec3( 9.2028600e-02, -6.8313750e-01, 2.8412340e-01);
positions[165] = Vec3( 2.1347270e-01, 8.4107000e-03, 6.0413030e-01);
positions[166] = Vec3( 1.8845570e-01, 4.3251500e-02, 5.1600410e-01);
positions[167] = Vec3( 1.6789670e-01, -7.6656800e-02, 6.0793520e-01);
positions[168] = Vec3( 1.8425700e-02, 3.0164400e-02, 8.4213210e-01);
positions[169] = Vec3( -7.1641800e-02, 4.1848500e-02, 8.7065260e-01);
positions[170] = Vec3( 4.4510400e-02, -6.2982500e-02, 8.6373290e-01);
positions[171] = Vec3( -3.1486750e-01, -1.9966860e-01, -5.7954700e-01);
positions[172] = Vec3( -3.2321140e-01, -1.4613590e-01, -5.0133480e-01);
positions[173] = Vec3( -3.4769180e-01, -1.4810900e-01, -6.5567720e-01);
positions[174] = Vec3( 2.2013690e-01, -4.8207100e-02, -6.6169910e-01);
positions[175] = Vec3( 1.3676160e-01, -9.4600100e-02, -6.4525960e-01);
positions[176] = Vec3( 2.7051720e-01, -1.2158460e-01, -6.9535940e-01);
positions[177] = Vec3( -1.5721060e-01, -2.0015580e-01, 4.8442010e-01);
positions[178] = Vec3( -7.4675400e-02, -2.0952300e-01, 5.3560160e-01);
positions[179] = Vec3( -1.8522760e-01, -1.0781560e-01, 5.0024110e-01);
positions[180] = Vec3( 5.4002730e-01, 6.3800500e-01, -8.0040500e-01);
positions[181] = Vec3( 5.0366070e-01, 7.1545920e-01, -7.5257350e-01);
positions[182] = Vec3( 5.1480770e-01, 5.5941670e-01, -7.4903220e-01);
positions[183] = Vec3( -6.3383580e-01, 5.7282910e-01, -1.7429980e-01);
positions[184] = Vec3( -6.0668100e-01, 4.7712900e-01, -1.7677570e-01);
positions[185] = Vec3( -5.6638740e-01, 6.1288510e-01, -2.2951390e-01);
positions[186] = Vec3( -2.0998170e-01, -2.7747820e-01, 7.0579400e-02);
positions[187] = Vec3( -1.4055440e-01, -3.0201380e-01, 1.3644740e-01);
positions[188] = Vec3( -1.6881700e-01, -2.1818660e-01, 6.9733000e-03);
positions[189] = Vec3( -7.6400000e-04, 5.6326380e-01, 1.4175360e-01);
positions[190] = Vec3( -7.3688000e-02, 5.0031150e-01, 1.5514670e-01);
positions[191] = Vec3( -2.5553000e-02, 6.4733770e-01, 1.7711800e-01);
positions[192] = Vec3( 3.9595890e-01, -1.9078420e-01, -1.9708050e-01);
positions[193] = Vec3( 4.3887020e-01, -1.5694200e-01, -1.1582060e-01);
positions[194] = Vec3( 3.7635540e-01, -1.1834040e-01, -2.5323660e-01);
positions[195] = Vec3( 3.9638900e-02, -2.4093090e-01, 8.9424300e-01);
positions[196] = Vec3( -4.9643600e-02, -2.7156660e-01, 8.9962920e-01);
positions[197] = Vec3( 8.4318200e-02, -2.7149840e-01, 9.7721820e-01);
positions[198] = Vec3( -5.9039370e-01, -3.5975630e-01, -7.1984370e-01);
positions[199] = Vec3( -5.3914870e-01, -4.0214860e-01, -7.8361060e-01);
positions[200] = Vec3( -6.8562580e-01, -3.9051900e-01, -7.4071320e-01);
positions[201] = Vec3( 4.7759800e-01, 3.2863960e-01, -5.4274200e-02);
positions[202] = Vec3( 4.5034450e-01, 3.6680450e-01, -1.4201230e-01);
positions[203] = Vec3( 4.3083410e-01, 3.8043410e-01, 1.5118500e-02);
positions[204] = Vec3( 1.8100450e-01, 1.6674000e-01, -8.4907090e-01);
positions[205] = Vec3( 1.0479500e-01, 1.5721720e-01, -9.0737790e-01);
positions[206] = Vec3( 1.7365410e-01, 9.7140100e-02, -7.7842430e-01);
positions[207] = Vec3( -6.9841710e-01, 8.5211760e-01, 4.9956020e-01);
positions[208] = Vec3( -6.3194850e-01, 9.0336360e-01, 4.5467020e-01);
positions[209] = Vec3( -6.7863830e-01, 7.5666570e-01, 5.1268950e-01);
positions[210] = Vec3( 8.0356880e-01, -7.6669620e-01, 5.6240980e-01);
positions[211] = Vec3( 8.9444390e-01, -7.9421520e-01, 5.4379860e-01);
positions[212] = Vec3( 8.0061200e-01, -7.1151420e-01, 6.3743510e-01);
positions[213] = Vec3( -2.3686380e-01, 4.4018650e-01, 2.7494630e-01);
positions[214] = Vec3( -2.1006750e-01, 4.1932880e-01, 3.6593160e-01);
positions[215] = Vec3( -3.2910900e-01, 4.6299420e-01, 2.7725190e-01);
positions[216] = Vec3( 7.3324180e-01, 9.1021100e-02, 8.6347740e-01);
positions[217] = Vec3( 6.4934460e-01, 5.3444800e-02, 8.7843600e-01);
positions[218] = Vec3( 7.1407590e-01, 1.8691830e-01, 8.6323690e-01);
positions[219] = Vec3( 3.6906600e-02, 1.4742360e-01, 4.0082880e-01);
positions[220] = Vec3( -1.0515300e-02, 1.4450010e-01, 4.8531790e-01);
positions[221] = Vec3( -3.6861400e-02, 1.5333190e-01, 3.3364650e-01);
positions[222] = Vec3( 5.7666790e-01, -9.2075640e-01, 5.7305300e-01);
positions[223] = Vec3( 5.4452540e-01, -9.3954290e-01, 6.5798160e-01);
positions[224] = Vec3( 6.7020160e-01, -8.8052280e-01, 5.6852240e-01);
positions[225] = Vec3( 4.1616300e-01, -2.3723450e-01, 7.8105700e-02);
positions[226] = Vec3( 4.4947640e-01, -2.2465620e-01, 1.6469280e-01);
positions[227] = Vec3( 3.6093380e-01, -3.1332780e-01, 7.1125100e-02);
positions[228] = Vec3( -1.9830990e-01, -6.8678560e-01, -7.6648560e-01);
positions[229] = Vec3( -1.1489950e-01, -6.8356660e-01, -8.2028210e-01);
positions[230] = Vec3( -2.0935090e-01, -5.9618710e-01, -7.3178710e-01);
positions[231] = Vec3( -4.3741650e-01, -7.8889500e-01, 1.7785560e-01);
positions[232] = Vec3( -3.6424030e-01, -7.2995610e-01, 1.5380490e-01);
positions[233] = Vec3( -5.0710310e-01, -7.4066850e-01, 1.3917790e-01);
positions[234] = Vec3( 5.1605280e-01, 6.8521860e-01, 4.5545030e-01);
positions[235] = Vec3( 5.3920960e-01, 7.6750670e-01, 4.8965960e-01);
positions[236] = Vec3( 5.4441350e-01, 6.8153880e-01, 3.6305340e-01);
positions[237] = Vec3( -9.1377180e-01, 9.0412110e-01, -8.0577110e-01);
positions[238] = Vec3( -8.6299150e-01, 9.8552780e-01, -7.9463610e-01);
positions[239] = Vec3( -9.1270510e-01, 8.7715830e-01, -9.0107170e-01);
positions[240] = Vec3( -5.6874630e-01, -3.9330600e-02, 5.3540210e-01);
positions[241] = Vec3( -6.0667690e-01, 3.6619200e-02, 4.9922460e-01);
positions[242] = Vec3( -5.8307630e-01, -4.4694300e-02, 6.3380260e-01);
positions[243] = Vec3( 1.0312020e-01, 2.2809180e-01, 5.7525600e-02);
positions[244] = Vec3( 1.8161800e-02, 2.2164820e-01, 1.0293620e-01);
positions[245] = Vec3( 1.4691520e-01, 3.0734480e-01, 9.4432600e-02);
positions[246] = Vec3( -5.3437690e-01, -9.0689060e-01, -7.7012560e-01);
positions[247] = Vec3( -6.0761130e-01, -8.5593580e-01, -8.0463440e-01);
positions[248] = Vec3( -5.5313680e-01, -9.9745020e-01, -8.0224750e-01);
positions[249] = Vec3( 1.7436730e-01, -4.6935620e-01, -7.7408150e-01);
positions[250] = Vec3( 1.3315640e-01, -4.6856170e-01, -6.8363440e-01);
positions[251] = Vec3( 2.3486700e-01, -3.9970620e-01, -7.7872930e-01);
positions[252] = Vec3( 5.0382310e-01, 8.6391330e-01, -6.1751380e-01);
positions[253] = Vec3( 5.7851670e-01, 9.1774780e-01, -6.3741940e-01);
positions[254] = Vec3( 5.2100060e-01, 8.2278060e-01, -5.3449130e-01);
positions[255] = Vec3( -2.3461000e-03, 8.8439120e-01, -3.5703750e-01);
positions[256] = Vec3( -4.5869800e-02, 9.2025060e-01, -4.4264850e-01);
positions[257] = Vec3( 7.7568300e-02, 8.3812640e-01, -3.7824790e-01);
positions[258] = Vec3( -1.6677150e-01, -9.0353490e-01, -5.6323410e-01);
positions[259] = Vec3( -1.5077930e-01, -8.7448310e-01, -6.5150250e-01);
positions[260] = Vec3( -2.5054260e-01, -8.5746520e-01, -5.4471400e-01);
positions[261] = Vec3( -1.0245710e-01, -4.1390500e-01, 2.9240710e-01);
positions[262] = Vec3( -1.6375100e-01, -3.5806090e-01, 3.3803800e-01);
positions[263] = Vec3( -3.4371600e-02, -4.4188880e-01, 3.6032470e-01);
positions[264] = Vec3( 6.7721230e-01, -9.2755000e-01, -6.1695000e-03);
positions[265] = Vec3( 6.3209610e-01, -8.4066740e-01, 1.5854000e-03);
positions[266] = Vec3( 7.2195780e-01, -9.3506790e-01, 7.6821700e-02);
positions[267] = Vec3( -5.2597410e-01, 5.0741940e-01, 2.8142130e-01);
positions[268] = Vec3( -5.3172740e-01, 5.6506650e-01, 2.0013640e-01);
positions[269] = Vec3( -5.9533220e-01, 4.4193270e-01, 2.6673520e-01);
positions[270] = Vec3( 4.3852700e-02, -7.1092730e-01, -3.0056810e-01);
positions[271] = Vec3( 1.2232900e-02, -6.7601300e-01, -2.1679320e-01);
positions[272] = Vec3( 3.0039200e-02, -8.0474130e-01, -3.0050550e-01);
positions[273] = Vec3( 4.7537430e-01, 6.7956000e-03, -8.8926760e-01);
positions[274] = Vec3( 4.4972180e-01, -8.1937800e-02, -8.5037740e-01);
positions[275] = Vec3( 3.9238110e-01, 5.4650000e-02, -9.0978500e-01);
positions[276] = Vec3( 8.4526190e-01, -3.2384610e-01, 4.4702430e-01);
positions[277] = Vec3( 8.5335920e-01, -2.3860050e-01, 4.1507690e-01);
positions[278] = Vec3( 9.3799800e-01, -3.6222940e-01, 4.5249690e-01);
positions[279] = Vec3( -8.5624140e-01, -3.3540460e-01, -5.3955060e-01);
positions[280] = Vec3( -8.9833150e-01, -3.2177130e-01, -6.2636700e-01);
positions[281] = Vec3( -7.6568080e-01, -3.0076830e-01, -5.3672910e-01);
positions[282] = Vec3( -4.0866080e-01, -7.0070860e-01, 9.2586930e-01);
positions[283] = Vec3( -4.5043520e-01, -7.7640050e-01, 9.7012510e-01);
positions[284] = Vec3( -3.2086210e-01, -6.9414110e-01, 9.6526100e-01);
positions[285] = Vec3( -2.9612090e-01, 2.9021400e-01, -4.6137730e-01);
positions[286] = Vec3( -3.0085180e-01, 1.9752840e-01, -4.3159520e-01);
positions[287] = Vec3( -2.4502340e-01, 3.3756140e-01, -3.9070450e-01);
positions[288] = Vec3( -8.4956240e-01, -3.3051010e-01, 4.2215900e-02);
positions[289] = Vec3( -8.2077940e-01, -3.9086690e-01, 1.1548590e-01);
positions[290] = Vec3( -9.3822180e-01, -3.1618550e-01, 5.2894000e-02);
positions[291] = Vec3( -8.6464030e-01, 7.5345250e-01, 1.9545370e-01);
positions[292] = Vec3( -9.2073720e-01, 6.7584430e-01, 1.8998460e-01);
positions[293] = Vec3( -8.9310500e-01, 7.8515510e-01, 2.8077440e-01);
positions[294] = Vec3( 5.3248170e-01, 6.8435100e-02, -1.1431070e-01);
positions[295] = Vec3( 6.1630600e-01, 5.7417300e-02, -6.9794300e-02);
positions[296] = Vec3( 4.9275030e-01, 1.5234490e-01, -7.9235100e-02);
positions[297] = Vec3( -3.0166400e-02, 3.6028840e-01, -9.2023940e-01);
positions[298] = Vec3( 2.5390700e-02, 4.3355180e-01, -9.4581010e-01);
positions[299] = Vec3( -1.2837900e-02, 3.5198820e-01, -8.2331230e-01);
positions[300] = Vec3( -7.6094250e-01, -7.4142570e-01, -7.6415170e-01);
positions[301] = Vec3( -7.5826150e-01, -6.8315050e-01, -8.4024930e-01);
positions[302] = Vec3( -7.8169550e-01, -6.8557300e-01, -6.8728990e-01);
positions[303] = Vec3( -7.1618050e-01, -8.6617600e-02, -7.8297100e-01);
positions[304] = Vec3( -6.9164460e-01, -1.6643810e-01, -7.3660090e-01);
positions[305] = Vec3( -8.1169890e-01, -8.6541300e-02, -7.7380060e-01);
positions[306] = Vec3( 8.6280550e-01, -2.8731190e-01, -7.5013210e-01);
positions[307] = Vec3( 8.4297110e-01, -2.0142080e-01, -7.9688520e-01);
positions[308] = Vec3( 7.7553640e-01, -3.3421630e-01, -7.5754400e-01);
positions[309] = Vec3( 2.9607200e-02, -6.7251560e-01, -9.1368960e-01);
positions[310] = Vec3( 1.0909000e-03, -6.2708430e-01, -9.9528360e-01);
positions[311] = Vec3( 8.0161300e-02, -5.9814710e-01, -8.7106130e-01);
positions[312] = Vec3( -2.2829370e-01, 4.6661410e-01, 7.7985190e-01);
positions[313] = Vec3( -2.4730820e-01, 5.6404020e-01, 7.8763210e-01);
positions[314] = Vec3( -1.7899690e-01, 4.3324110e-01, 8.5622400e-01);
positions[315] = Vec3( -5.1323270e-01, -2.6480150e-01, 7.2113100e-02);
positions[316] = Vec3( -4.4180310e-01, -2.8480730e-01, 1.4166490e-01);
positions[317] = Vec3( -5.5826690e-01, -3.4508980e-01, 5.6782300e-02);
positions[318] = Vec3( 3.5970320e-01, -7.1101700e-01, -8.5706800e-01);
positions[319] = Vec3( 3.5573750e-01, -6.6123030e-01, -7.7069560e-01);
positions[320] = Vec3( 2.9308100e-01, -6.7738800e-01, -9.1162920e-01);
positions[321] = Vec3( -8.6077820e-01, -8.3187420e-01, 3.5264550e-01);
positions[322] = Vec3( -7.9919290e-01, -8.9965630e-01, 3.8875110e-01);
positions[323] = Vec3( -8.4377450e-01, -8.2428940e-01, 2.5657630e-01);
positions[324] = Vec3( -6.9407750e-01, 8.5240530e-01, -4.8975260e-01);
positions[325] = Vec3( -6.0369970e-01, 8.2005830e-01, -4.7948010e-01);
positions[326] = Vec3( -6.8257340e-01, 9.0158170e-01, -5.7057020e-01);
positions[327] = Vec3( -8.6181560e-01, 2.1174420e-01, 3.2775000e-02);
positions[328] = Vec3( -9.5070390e-01, 2.5868190e-01, 2.6787700e-02);
positions[329] = Vec3( -8.8015990e-01, 1.3696510e-01, 9.1486900e-02);
positions[330] = Vec3( -6.7034530e-01, -7.0959980e-01, 5.7197940e-01);
positions[331] = Vec3( -6.3447070e-01, -7.7970770e-01, 5.1435410e-01);
positions[332] = Vec3( -7.1147280e-01, -7.6230200e-01, 6.4084900e-01);
positions[333] = Vec3( -4.2433970e-01, 1.6353470e-01, -7.5364040e-01);
positions[334] = Vec3( -3.3715920e-01, 1.3734360e-01, -7.8660110e-01);
positions[335] = Vec3( -4.5203330e-01, 2.3873860e-01, -8.1607320e-01);
positions[336] = Vec3( -4.2091960e-01, -8.1633330e-01, -5.3063920e-01);
positions[337] = Vec3( -4.2728590e-01, -7.1806470e-01, -5.4109270e-01);
positions[338] = Vec3( -4.5013260e-01, -8.3810340e-01, -6.1998700e-01);
positions[339] = Vec3( 6.0367930e-01, 3.3084920e-01, -8.4465460e-01);
positions[340] = Vec3( 5.0455880e-01, 3.3698360e-01, -8.4011240e-01);
positions[341] = Vec3( 6.2487550e-01, 2.4834360e-01, -8.0607210e-01);
positions[342] = Vec3( 1.8546120e-01, -6.3282200e-02, 5.1304500e-02);
positions[343] = Vec3( 2.8101390e-01, -7.7771500e-02, 5.1163200e-02);
positions[344] = Vec3( 1.7127760e-01, 2.0996700e-02, 9.0574100e-02);
positions[345] = Vec3( -3.5029200e-02, -7.9917400e-02, -3.4468400e-01);
positions[346] = Vec3( -6.3903800e-02, -6.0213300e-02, -2.5206780e-01);
positions[347] = Vec3( -4.6785200e-02, -1.7349570e-01, -3.5772680e-01);
positions[348] = Vec3( 2.5567190e-01, 6.2355480e-01, 4.2852620e-01);
positions[349] = Vec3( 1.9093710e-01, 6.4505930e-01, 4.9102940e-01);
positions[350] = Vec3( 3.4540670e-01, 6.4937420e-01, 4.5902510e-01);
positions[351] = Vec3( -7.3742490e-01, -8.7628820e-01, -2.6411710e-01);
positions[352] = Vec3( -7.3220480e-01, -9.1540050e-01, -3.5104230e-01);
positions[353] = Vec3( -7.9968040e-01, -9.2863850e-01, -2.1682500e-01);
positions[354] = Vec3( 5.1017210e-01, -2.7173980e-01, 7.9174500e-01);
positions[355] = Vec3( 5.1045830e-01, -2.0746280e-01, 7.2138780e-01);
positions[356] = Vec3( 5.9967910e-01, -3.0815350e-01, 7.9296320e-01);
positions[357] = Vec3( 6.1703300e-02, -6.0490320e-01, -5.4304490e-01);
positions[358] = Vec3( 6.5202000e-03, -6.6388800e-01, -5.9525970e-01);
positions[359] = Vec3( 6.2525700e-02, -6.3466150e-01, -4.5175130e-01);
positions[360] = Vec3( -5.0181950e-01, 6.8138390e-01, -8.8794760e-01);
positions[361] = Vec3( -4.0469720e-01, 6.5541180e-01, -8.8475300e-01);
positions[362] = Vec3( -5.4953810e-01, 6.3245150e-01, -8.1669610e-01);
positions[363] = Vec3( -3.5708340e-01, 8.1787480e-01, 1.0372050e-01);
positions[364] = Vec3( -4.3575160e-01, 7.6657380e-01, 8.8357500e-02);
positions[365] = Vec3( -3.8126100e-01, 9.1312250e-01, 1.2894930e-01);
positions[366] = Vec3( -1.0889180e-01, 6.4289110e-01, -1.1000150e-01);
positions[367] = Vec3( -9.5792300e-02, 6.5121590e-01, -1.2915400e-02);
positions[368] = Vec3( -1.4253020e-01, 7.3532640e-01, -1.2649680e-01);
positions[369] = Vec3( -8.0675190e-01, 3.8993580e-01, -9.3061890e-01);
positions[370] = Vec3( -8.4285770e-01, 4.7693320e-01, -9.5868770e-01);
positions[371] = Vec3( -7.4065520e-01, 4.1059110e-01, -8.6270860e-01);
positions[372] = Vec3( -7.3221050e-01, -8.3486000e-02, 1.8651540e-01);
positions[373] = Vec3( -6.6332990e-01, -2.5838100e-02, 1.5155080e-01);
positions[374] = Vec3( -7.5939010e-01, -1.4675440e-01, 1.1813700e-01);
positions[375] = Vec3( 6.1370510e-01, -3.7510720e-01, -2.9444790e-01);
positions[376] = Vec3( 5.3141590e-01, -3.1971250e-01, -2.8369080e-01);
positions[377] = Vec3( 6.7472620e-01, -3.0544670e-01, -3.2680390e-01);
positions[378] = Vec3( 2.8333090e-01, 7.0116700e-01, 6.3582400e-02);
positions[379] = Vec3( 2.3304950e-01, 7.8436370e-01, 8.8113000e-02);
positions[380] = Vec3( 2.1603670e-01, 6.3345680e-01, 4.3706900e-02);
positions[381] = Vec3( 3.4046290e-01, -5.8425160e-01, -5.8383960e-01);
positions[382] = Vec3( 4.2396660e-01, -5.6867730e-01, -5.4787780e-01);
positions[383] = Vec3( 2.7987870e-01, -5.6273080e-01, -5.1485370e-01);
positions[384] = Vec3( 4.8651200e-01, 3.9384650e-01, -5.0852640e-01);
positions[385] = Vec3( 4.8954070e-01, 2.9830160e-01, -5.1540010e-01);
positions[386] = Vec3( 5.7513360e-01, 4.2777280e-01, -4.8094980e-01);
positions[387] = Vec3( -4.9931530e-01, -8.6556710e-01, 4.1410020e-01);
positions[388] = Vec3( -4.0971070e-01, -9.0364250e-01, 4.1539320e-01);
positions[389] = Vec3( -5.0187830e-01, -8.1863570e-01, 3.2854240e-01);
positions[390] = Vec3( -9.2923250e-01, -9.5140200e-02, 7.7175180e-01);
positions[391] = Vec3( -1.0068535e+00, -4.9193300e-02, 8.1361050e-01);
positions[392] = Vec3( -8.5382270e-01, -3.5167000e-02, 7.7988780e-01);
positions[393] = Vec3( 5.8200510e-01, -2.7347380e-01, 3.2175080e-01);
positions[394] = Vec3( 5.9114530e-01, -2.1232990e-01, 3.9188270e-01);
positions[395] = Vec3( 6.2697690e-01, -3.5436570e-01, 3.5518080e-01);
positions[396] = Vec3( -4.3869270e-01, 7.1030180e-01, -3.4435510e-01);
positions[397] = Vec3( -3.5798370e-01, 6.6801330e-01, -3.8293170e-01);
positions[398] = Vec3( -3.9584820e-01, 7.8582280e-01, -3.0015890e-01);
positions[399] = Vec3( 3.0315060e-01, 2.0553140e-01, 3.3518590e-01);
positions[400] = Vec3( 2.0466680e-01, 2.0029920e-01, 3.3800050e-01);
positions[401] = Vec3( 3.1784090e-01, 2.6138240e-01, 4.0966770e-01);
positions[402] = Vec3( 7.3144120e-01, 1.1861840e-01, 2.1872590e-01);
positions[403] = Vec3( 6.9245610e-01, 2.0755440e-01, 2.3848660e-01);
positions[404] = Vec3( 7.4250960e-01, 1.1063670e-01, 1.1673060e-01);
positions[405] = Vec3( 3.0774670e-01, -6.7782260e-01, -6.9330000e-02);
positions[406] = Vec3( 3.0161020e-01, -7.5652530e-01, -1.2627210e-01);
positions[407] = Vec3( 3.7612340e-01, -6.9199170e-01, -2.0688000e-03);
positions[408] = Vec3( 4.8241200e-02, 1.4991530e-01, -4.8562930e-01);
positions[409] = Vec3( 7.0825700e-02, 1.7883510e-01, -4.0076820e-01);
positions[410] = Vec3( -1.4581300e-02, 7.7868400e-02, -4.8044320e-01);
positions[411] = Vec3( 2.6566210e-01, -4.7972300e-02, -3.9240060e-01);
positions[412] = Vec3( 2.5708940e-01, -2.6958700e-02, -4.8906580e-01);
positions[413] = Vec3( 1.8079360e-01, -1.7099600e-02, -3.5945650e-01);
positions[414] = Vec3( 7.3593670e-01, 3.2192010e-01, 6.3185000e-03);
positions[415] = Vec3( 7.5313070e-01, 3.1236830e-01, -9.0780600e-02);
positions[416] = Vec3( 6.4125230e-01, 3.3242850e-01, 5.3072000e-03);
positions[417] = Vec3( -7.2074000e-03, -2.1935180e-01, -6.7044710e-01);
positions[418] = Vec3( -7.9916200e-02, -2.2604130e-01, -7.3330810e-01);
positions[419] = Vec3( -3.2871000e-03, -2.9557560e-01, -6.1702790e-01);
positions[420] = Vec3( 8.0182800e-01, 3.3340310e-01, -2.5836160e-01);
positions[421] = Vec3( 8.9266890e-01, 3.1760310e-01, -2.9990300e-01);
positions[422] = Vec3( 7.7135080e-01, 4.0881250e-01, -3.1490320e-01);
positions[423] = Vec3( -3.1753700e-01, 3.7248900e-02, 5.0846140e-01);
positions[424] = Vec3( -3.3276340e-01, 1.2794660e-01, 5.4135580e-01);
positions[425] = Vec3( -4.0442920e-01, -2.1535000e-03, 5.2164500e-01);
positions[426] = Vec3( 7.7089090e-01, -1.7749490e-01, -4.1090550e-01);
positions[427] = Vec3( 8.0919970e-01, -9.9267700e-02, -3.6080690e-01);
positions[428] = Vec3( 8.4794900e-01, -2.2265030e-01, -4.4286640e-01);
positions[429] = Vec3( -5.0985980e-01, 6.5271910e-01, 5.1660950e-01);
positions[430] = Vec3( -4.1891080e-01, 6.9500010e-01, 5.0933000e-01);
positions[431] = Vec3( -5.2072650e-01, 6.0609800e-01, 4.2889530e-01);
positions[432] = Vec3( 8.8931480e-01, -1.5854900e-02, -7.9057690e-01);
positions[433] = Vec3( 8.4049130e-01, 2.2454500e-02, -7.1223150e-01);
positions[434] = Vec3( 8.6392620e-01, 4.6002000e-02, -8.5696830e-01);
positions[435] = Vec3( -4.2632820e-01, -5.4538160e-01, -5.2698140e-01);
positions[436] = Vec3( -3.4047810e-01, -5.2088280e-01, -5.5637760e-01);
positions[437] = Vec3( -4.9107950e-01, -5.2513960e-01, -5.9520410e-01);
positions[438] = Vec3( 8.8830700e-01, 7.8506050e-01, 4.7420010e-01);
positions[439] = Vec3( 9.6737760e-01, 8.0796480e-01, 5.2210120e-01);
positions[440] = Vec3( 8.3449840e-01, 7.2694370e-01, 5.2968560e-01);
positions[441] = Vec3( -3.0889500e-02, -5.4040860e-01, -7.7446500e-02);
positions[442] = Vec3( 2.4910200e-02, -4.7046460e-01, -5.3187100e-02);
positions[443] = Vec3( -1.0937030e-01, -5.1212170e-01, -1.2642620e-01);
positions[444] = Vec3( 5.0722190e-01, -8.0898340e-01, 3.3208510e-01);
positions[445] = Vec3( 5.1254280e-01, -8.4333670e-01, 4.2962250e-01);
positions[446] = Vec3( 4.8459280e-01, -7.1548850e-01, 3.3664280e-01);
positions[447] = Vec3( 7.0974400e-02, -8.6268490e-01, -7.2122900e-01);
positions[448] = Vec3( 8.8211100e-02, -8.1266230e-01, -7.9698760e-01);
positions[449] = Vec3( 1.4856180e-01, -8.7440360e-01, -6.6601020e-01);
positions[450] = Vec3( -2.7264270e-01, 8.2117820e-01, 4.0979220e-01);
positions[451] = Vec3( -1.8893860e-01, 7.8611730e-01, 4.4435560e-01);
positions[452] = Vec3( -2.7256440e-01, 8.1557060e-01, 3.0746650e-01);
positions[453] = Vec3( -2.3667600e-01, 7.0807760e-01, 9.0055470e-01);
positions[454] = Vec3( -1.7087350e-01, 7.0278860e-01, 9.7330650e-01);
positions[455] = Vec3( -2.2325560e-01, 8.0596230e-01, 8.7050690e-01);
positions[456] = Vec3( 6.0904540e-01, -5.3471490e-01, -5.1588800e-01);
positions[457] = Vec3( 6.6627390e-01, -6.1177680e-01, -4.9309950e-01);
positions[458] = Vec3( 6.1303950e-01, -4.7414890e-01, -4.3691960e-01);
positions[459] = Vec3( -6.9432470e-01, 5.5588670e-01, -7.2750070e-01);
positions[460] = Vec3( -6.8524660e-01, 5.1427650e-01, -6.4407660e-01);
positions[461] = Vec3( -7.7219850e-01, 6.0882800e-01, -7.1352640e-01);
positions[462] = Vec3( -6.5544400e-01, 5.6801890e-01, 7.6654940e-01);
positions[463] = Vec3( -5.9853210e-01, 5.8150060e-01, 6.8630620e-01);
positions[464] = Vec3( -6.0728400e-01, 6.2604000e-01, 8.2970960e-01);
positions[465] = Vec3( -1.7725100e-01, -7.5128040e-01, 4.8288320e-01);
positions[466] = Vec3( -1.1106490e-01, -7.1604590e-01, 4.2681180e-01);
positions[467] = Vec3( -1.2808000e-01, -8.2063050e-01, 5.2385060e-01);
positions[468] = Vec3( 5.0880810e-01, -1.7782370e-01, -5.5526690e-01);
positions[469] = Vec3( 4.7579150e-01, -1.6757400e-01, -4.6732050e-01);
positions[470] = Vec3( 6.0010540e-01, -1.6566020e-01, -5.4639700e-01);
positions[471] = Vec3( 7.9737120e-01, -5.3326000e-03, -2.2789800e-02);
positions[472] = Vec3( 7.5436910e-01, -9.2537600e-02, -2.7176000e-03);
positions[473] = Vec3( 8.4035540e-01, -2.5845500e-02, -1.0913300e-01);
positions[474] = Vec3( 2.4805290e-01, -4.5182680e-01, -2.5649240e-01);
positions[475] = Vec3( 2.6536400e-01, -5.1313010e-01, -1.8699050e-01);
positions[476] = Vec3( 2.8661880e-01, -3.6531040e-01, -2.2184290e-01);
positions[477] = Vec3( 8.9407190e-01, 6.4140150e-01, -2.2838520e-01);
positions[478] = Vec3( 8.6394270e-01, 5.7649930e-01, -2.9124340e-01);
positions[479] = Vec3( 9.8698980e-01, 6.3685520e-01, -2.2087390e-01);
positions[480] = Vec3( -5.0297400e-01, 3.8595440e-01, -9.1329410e-01);
positions[481] = Vec3( -4.2761710e-01, 4.4573350e-01, -8.9961960e-01);
positions[482] = Vec3( -5.7109730e-01, 4.3620760e-01, -9.6075240e-01);
positions[483] = Vec3( -5.7912630e-01, 3.1473530e-01, -1.3174480e-01);
positions[484] = Vec3( -6.4359930e-01, 2.3775370e-01, -1.3815260e-01);
positions[485] = Vec3( -5.1910350e-01, 2.9841740e-01, -5.0386200e-02);
positions[486] = Vec3( -2.3287450e-01, -4.5325250e-01, -2.6295780e-01);
positions[487] = Vec3( -3.1705790e-01, -5.0582880e-01, -2.5755610e-01);
positions[488] = Vec3( -2.4988940e-01, -3.6717760e-01, -2.2456790e-01);
positions[489] = Vec3( 7.3902040e-01, 6.0596960e-01, 8.7531410e-01);
positions[490] = Vec3( 6.8510920e-01, 5.6584400e-01, 8.0394270e-01);
positions[491] = Vec3( 6.7885220e-01, 6.2492120e-01, 9.4854880e-01);
positions[492] = Vec3( -1.7342650e-01, -4.4833620e-01, -6.2689720e-01);
positions[493] = Vec3( -1.2120170e-01, -4.7044370e-01, -5.5178260e-01);
positions[494] = Vec3( -2.1756220e-01, -3.7095040e-01, -5.9046920e-01);
positions[495] = Vec3( -9.7909800e-02, 4.1047140e-01, 5.5154950e-01);
positions[496] = Vec3( -1.5085520e-01, 4.3078300e-01, 6.2923170e-01);
positions[497] = Vec3( -2.2121000e-02, 3.5854830e-01, 5.8628920e-01);
positions[498] = Vec3( -2.9249090e-01, 4.2502460e-01, -7.0552100e-01);
positions[499] = Vec3( -2.3858950e-01, 3.8279980e-01, -7.7129020e-01);
positions[500] = Vec3( -2.8537830e-01, 3.6194940e-01, -6.3036240e-01);
positions[501] = Vec3( -4.1927200e-01, -1.0765570e-01, -8.1010100e-01);
positions[502] = Vec3( -4.5513170e-01, -1.8389200e-01, -8.5055730e-01);
positions[503] = Vec3( -4.6978720e-01, -3.2915400e-02, -8.4249770e-01);
positions[504] = Vec3( -8.3022800e-01, -5.9366610e-01, -5.2440890e-01);
positions[505] = Vec3( -8.3569020e-01, -5.0053960e-01, -5.4596070e-01);
positions[506] = Vec3( -7.7653500e-01, -5.9680800e-01, -4.4872510e-01);
positions[507] = Vec3( 4.7451900e-02, 2.4985900e-01, 7.1027380e-01);
positions[508] = Vec3( 5.2750000e-03, 2.6682820e-01, 8.0047760e-01);
positions[509] = Vec3( 9.2790500e-02, 1.6390540e-01, 7.2751450e-01);
positions[510] = Vec3( 9.8318300e-02, -2.4834430e-01, 6.2217110e-01);
positions[511] = Vec3( 7.1376800e-02, -2.3868900e-01, 7.1029050e-01);
positions[512] = Vec3( 1.0725160e-01, -3.3946690e-01, 5.9525570e-01);
positions[513] = Vec3( -1.7389390e-01, 6.3857050e-01, -4.3802350e-01);
positions[514] = Vec3( -1.0857550e-01, 7.0876020e-01, -4.2023360e-01);
positions[515] = Vec3( -1.6180390e-01, 5.6775180e-01, -3.7084920e-01);
positions[516] = Vec3( -8.3384410e-01, -7.8320210e-01, 7.9714340e-01);
positions[517] = Vec3( -8.6597850e-01, -8.7176550e-01, 7.7689410e-01);
positions[518] = Vec3( -9.1332720e-01, -7.1912210e-01, 7.9807020e-01);
positions[519] = Vec3( 3.0122650e-01, 4.4099240e-01, 1.7747380e-01);
positions[520] = Vec3( 3.0879580e-01, 3.5962220e-01, 2.2668340e-01);
positions[521] = Vec3( 2.9198270e-01, 5.0655710e-01, 2.4655760e-01);
positions[522] = Vec3( 3.8346200e-01, -2.8443150e-01, -8.3961770e-01);
positions[523] = Vec3( 4.1227770e-01, -2.9408340e-01, -9.3409110e-01);
positions[524] = Vec3( 4.5498420e-01, -3.3552520e-01, -7.8643110e-01);
positions[525] = Vec3( 5.4535540e-01, 1.2249720e-01, -4.0869350e-01);
positions[526] = Vec3( 6.0755050e-01, 1.6343320e-01, -3.4805580e-01);
positions[527] = Vec3( 4.8362230e-01, 8.8573600e-02, -3.4405000e-01);
positions[528] = Vec3( 1.3637990e-01, -3.3186850e-01, 1.0338270e-01);
positions[529] = Vec3( 1.5761460e-01, -2.5187340e-01, 1.5683210e-01);
positions[530] = Vec3( 7.8556700e-02, -3.8461200e-01, 1.6118390e-01);
positions[531] = Vec3( 8.4245020e-01, 3.8084570e-01, -6.9184990e-01);
positions[532] = Vec3( 9.0750590e-01, 3.9283710e-01, -7.7288830e-01);
positions[533] = Vec3( 7.5053500e-01, 3.8878480e-01, -7.2751780e-01);
positions[534] = Vec3( 2.7768360e-01, -8.5899240e-01, -5.3138620e-01);
positions[535] = Vec3( 2.8386750e-01, -7.7018020e-01, -5.6323660e-01);
positions[536] = Vec3( 3.4891330e-01, -9.1242960e-01, -5.6853820e-01);
positions[537] = Vec3( 2.6823810e-01, -7.8504070e-01, 6.9926380e-01);
positions[538] = Vec3( 3.3824260e-01, -8.3764610e-01, 7.3839250e-01);
positions[539] = Vec3( 3.0089590e-01, -6.9098950e-01, 7.0290360e-01);
positions[540] = Vec3( 9.5946000e-02, 5.9757730e-01, 8.8417370e-01);
positions[541] = Vec3( 1.9084960e-01, 5.8892180e-01, 8.6811780e-01);
positions[542] = Vec3( 7.0090900e-02, 6.3001980e-01, 9.7622150e-01);
positions[543] = Vec3( -3.2687830e-01, -9.5478000e-03, 2.1684540e-01);
positions[544] = Vec3( -3.2605730e-01, -1.4225700e-02, 3.1463820e-01);
positions[545] = Vec3( -2.7582100e-01, -8.4479800e-02, 1.8809180e-01);
positions[546] = Vec3( -8.3433230e-01, -5.5202940e-01, 2.1864880e-01);
positions[547] = Vec3( -8.2396710e-01, -5.4694370e-01, 3.1266070e-01);
positions[548] = Vec3( -9.3264700e-01, -5.5452020e-01, 1.9359510e-01);
positions[549] = Vec3( -3.7479050e-01, 2.2505660e-01, 7.1205330e-01);
positions[550] = Vec3( -4.7509020e-01, 2.3675960e-01, 7.1906840e-01);
positions[551] = Vec3( -3.3344270e-01, 3.0911900e-01, 7.2096390e-01);
positions[552] = Vec3( 5.4909720e-01, -6.8048160e-01, 7.2400200e-02);
positions[553] = Vec3( 6.0527360e-01, -6.6696760e-01, 1.5170900e-01);
positions[554] = Vec3( 5.8614280e-01, -6.1178520e-01, 1.7524700e-02);
positions[555] = Vec3( -2.3127640e-01, 9.0287820e-01, -1.3411380e-01);
positions[556] = Vec3( -2.8615520e-01, 9.5668910e-01, -1.9830460e-01);
positions[557] = Vec3( -2.9306830e-01, 8.7146310e-01, -6.8234400e-02);
positions[558] = Vec3( -5.4794480e-01, 6.9927600e-02, 4.9211700e-02);
positions[559] = Vec3( -4.8467110e-01, 1.3673600e-02, 9.6662900e-02);
positions[560] = Vec3( -5.5944570e-01, 3.5041600e-02, -4.0422400e-02);
positions[561] = Vec3( -4.0842490e-01, -6.1610810e-01, 5.3013490e-01);
positions[562] = Vec3( -3.5055240e-01, -6.7988460e-01, 4.9398580e-01);
positions[563] = Vec3( -4.6296070e-01, -6.7880320e-01, 5.8633470e-01);
positions[564] = Vec3( 4.6585780e-01, 7.8746100e-01, -1.2817710e-01);
positions[565] = Vec3( 5.3858490e-01, 8.3094890e-01, -7.7410200e-02);
positions[566] = Vec3( 4.0552000e-01, 7.4979180e-01, -6.1891900e-02);
positions[567] = Vec3( -1.6560700e-02, -3.7062430e-01, -3.6569060e-01);
positions[568] = Vec3( -9.0792700e-02, -4.1378610e-01, -3.2720710e-01);
positions[569] = Vec3( 5.1374900e-02, -4.3774530e-01, -3.4403280e-01);
positions[570] = Vec3( -5.9512760e-01, 1.7073000e-02, -2.2772060e-01);
positions[571] = Vec3( -5.8225940e-01, 7.1421900e-02, -3.0604790e-01);
positions[572] = Vec3( -6.2819960e-01, -6.3276600e-02, -2.6202260e-01);
positions[573] = Vec3( -4.7641750e-01, -4.2323550e-01, 8.9604240e-01);
positions[574] = Vec3( -5.4796980e-01, -4.1341290e-01, 8.3129580e-01);
positions[575] = Vec3( -4.6422920e-01, -5.2061790e-01, 8.9834640e-01);
positions[576] = Vec3( 1.4489300e-02, -8.9340740e-01, -3.4831200e-02);
positions[577] = Vec3( -6.9252500e-02, -9.1064710e-01, -8.0576000e-02);
positions[578] = Vec3( 8.8146500e-02, -9.1521790e-01, -9.6184600e-02);
positions[579] = Vec3( -6.0237270e-01, 6.8170090e-01, 6.7672100e-02);
positions[580] = Vec3( -6.3353490e-01, 6.5944010e-01, -1.4737000e-02);
positions[581] = Vec3( -6.7945440e-01, 7.0260310e-01, 1.2553510e-01);
positions[582] = Vec3( -7.9759390e-01, -4.8566970e-01, -8.8075620e-01);
positions[583] = Vec3( -7.6587590e-01, -4.4277470e-01, -9.5861500e-01);
positions[584] = Vec3( -8.8262650e-01, -4.4354590e-01, -8.6497650e-01);
positions[585] = Vec3( 6.0913180e-01, 7.5063640e-01, -3.7944500e-01);
positions[586] = Vec3( 6.8958950e-01, 8.0236210e-01, -3.5044320e-01);
positions[587] = Vec3( 5.5351750e-01, 7.5362410e-01, -2.9669720e-01);
positions[588] = Vec3( 7.4485800e-01, 5.3041050e-01, -4.4708420e-01);
positions[589] = Vec3( 7.0182180e-01, 6.1806940e-01, -4.3652910e-01);
positions[590] = Vec3( 8.0156580e-01, 5.2857300e-01, -5.2411300e-01);
positions[591] = Vec3( -6.9004280e-01, -5.9012070e-01, -2.9270410e-01);
positions[592] = Vec3( -7.1539690e-01, -6.8384200e-01, -2.8572180e-01);
positions[593] = Vec3( -5.9319910e-01, -5.8219810e-01, -2.7391860e-01);
positions[594] = Vec3( -2.0769030e-01, -9.0263320e-01, 8.2559380e-01);
positions[595] = Vec3( -1.2326710e-01, -9.0347650e-01, 7.7889800e-01);
positions[596] = Vec3( -2.4674410e-01, -8.1114260e-01, 8.1400270e-01);
positions[597] = Vec3( -5.9770390e-01, -2.5353030e-01, 3.7815410e-01);
positions[598] = Vec3( -5.7799760e-01, -1.8503970e-01, 4.3781640e-01);
positions[599] = Vec3( -6.3056510e-01, -1.9169960e-01, 3.0646360e-01);
positions[600] = Vec3( 2.5756560e-01, -9.0983610e-01, -2.2681580e-01);
positions[601] = Vec3( 3.3909840e-01, -9.6122750e-01, -2.1952540e-01);
positions[602] = Vec3( 2.5286730e-01, -8.8095350e-01, -3.1936560e-01);
positions[603] = Vec3( -5.7980030e-01, 4.5624440e-01, -4.8053250e-01);
positions[604] = Vec3( -5.0283550e-01, 4.0235700e-01, -4.7629430e-01);
positions[605] = Vec3( -5.5234760e-01, 5.5030960e-01, -4.6445780e-01);
positions[606] = Vec3( 2.6417710e-01, 3.6149920e-01, 5.5726940e-01);
positions[607] = Vec3( 1.8510390e-01, 3.4649300e-01, 6.1450570e-01);
positions[608] = Vec3( 2.5328370e-01, 4.4988030e-01, 5.1753010e-01);
positions[609] = Vec3( 8.0108540e-01, -7.3935090e-01, -4.6186460e-01);
positions[610] = Vec3( 8.1693510e-01, -7.9012220e-01, -3.8198140e-01);
positions[611] = Vec3( 8.8304810e-01, -6.9238110e-01, -4.8097940e-01);
positions[612] = Vec3( -5.8628640e-01, 1.5133800e-02, -5.2805090e-01);
positions[613] = Vec3( -5.0874980e-01, 5.8718200e-02, -5.5884230e-01);
positions[614] = Vec3( -6.4503990e-01, 1.9133400e-02, -6.0165090e-01);
positions[615] = Vec3( 7.6453220e-01, -5.9994620e-01, 2.8797170e-01);
positions[616] = Vec3( 7.0859250e-01, -5.4012040e-01, 3.3515640e-01);
positions[617] = Vec3( 7.9449730e-01, -6.7260900e-01, 3.4844210e-01);
positions[618] = Vec3( -4.1271350e-01, 6.8162960e-01, -6.2517570e-01);
positions[619] = Vec3( -3.4841290e-01, 6.1054470e-01, -6.4194430e-01);
positions[620] = Vec3( -3.5808100e-01, 7.5958210e-01, -6.0333290e-01);
positions[621] = Vec3( -2.3867290e-01, 5.9441400e-02, 9.1386800e-01);
positions[622] = Vec3( -2.9103650e-01, -1.4337800e-02, 9.5259360e-01);
positions[623] = Vec3( -2.8602000e-01, 1.0405050e-01, 8.3648420e-01);
positions[624] = Vec3( 6.2908620e-01, -6.6369160e-01, -8.8313160e-01);
positions[625] = Vec3( 5.3309000e-01, -6.6824080e-01, -8.8386380e-01);
positions[626] = Vec3( 6.6687380e-01, -7.2037270e-01, -8.1674370e-01);
positions[627] = Vec3( 2.5101170e-01, -8.8838680e-01, 2.2900940e-01);
positions[628] = Vec3( 2.4302200e-01, -8.1686710e-01, 1.6969450e-01);
positions[629] = Vec3( 3.4457660e-01, -8.9596990e-01, 2.4839760e-01);
positions[630] = Vec3( -9.1418940e-01, 8.0389630e-01, 7.8826000e-01);
positions[631] = Vec3( -8.3833600e-01, 7.4209380e-01, 7.8290720e-01);
positions[632] = Vec3( -9.9161100e-01, 7.5608500e-01, 8.2971860e-01);
positions[633] = Vec3( 7.9708930e-01, -3.2882190e-01, 7.1789600e-01);
positions[634] = Vec3( 8.5609970e-01, -2.5716920e-01, 7.4938090e-01);
positions[635] = Vec3( 7.9853320e-01, -3.2248890e-01, 6.2155040e-01);
positions[636] = Vec3( 7.9743030e-01, -6.0061740e-01, 7.6822330e-01);
positions[637] = Vec3( 8.2105340e-01, -5.0895770e-01, 7.5902860e-01);
positions[638] = Vec3( 7.2970170e-01, -6.0508550e-01, 8.3860140e-01);
positions[639] = Vec3( -1.1738970e-01, -5.9305270e-01, 7.0381050e-01);
positions[640] = Vec3( -1.5290840e-01, -6.5518590e-01, 6.3431800e-01);
positions[641] = Vec3( -1.6038250e-01, -5.0776740e-01, 6.8496070e-01);
positions[642] = Vec3( 5.8567050e-01, 3.6131160e-01, 3.0656670e-01);
positions[643] = Vec3( 5.1450330e-01, 4.2381370e-01, 2.6162660e-01);
positions[644] = Vec3( 5.3597340e-01, 3.2574600e-01, 3.8272470e-01);
positions[645] = Vec3( -7.5114680e-01, 3.5944460e-01, 2.4369600e-01);
positions[646] = Vec3( -8.1938720e-01, 4.1907000e-01, 2.7265900e-01);
positions[647] = Vec3( -7.8315770e-01, 3.2541650e-01, 1.6165560e-01);
system.addForce(amoebaVdwForce);
std::string platformName;
platformName = "CUDA";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName(platformName));
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
forces = state.getForces();
energy = state.getPotentialEnergy();
}
// test employing box of 216 water molecules w/ and w/o dispersion correction
void testVdwWater(int includeVdwDispersionCorrection) {
std::string testName;
if (includeVdwDispersionCorrection) {
testName = "testVdwWaterWithDispersionCorrection";
} else {
testName = "testVdwWater";
}
int numberOfParticles = 648;
double boxDimension = 1.8643;
double cutoff = 0.9;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyVdwWater("CUBIC-MEAN", "HHG", cutoff, boxDimension, includeVdwDispersionCorrection, forces, energy);
std::vector<Vec3> expectedForces(numberOfParticles);
// initialize expected energy and forces
double expectedEnergy;
if (includeVdwDispersionCorrection) {
expectedEnergy = 4.0108819792e+03;
} else {
expectedEnergy = 4.0349101e+03;
}
expectedForces[0] = Vec3( 2.3025909e+02, -1.0422757e+01, -2.1413965e+02);
expectedForces[1] = Vec3( 1.1261936e+02, 5.5882575e+02, 9.6539143e+01);
expectedForces[2] = Vec3( -8.8436857e+01, -4.4737313e+01, 2.5242022e+02);
expectedForces[3] = Vec3( 6.3548886e+02, -1.9582636e+02, -1.2229882e+02);
expectedForces[4] = Vec3( -3.9513809e+02, -1.3738635e+02, -1.2488717e+02);
expectedForces[5] = Vec3( 6.8771170e+00, 9.1574345e+01, -1.3865672e+00);
expectedForces[6] = Vec3( 3.6928792e+02, -7.1025648e+01, 5.2550320e+02);
expectedForces[7] = Vec3( 1.5531325e+02, -7.9256260e+02, 3.8119809e+02);
expectedForces[8] = Vec3( 1.5408049e+02, 1.4633285e+02, -5.4573735e+02);
expectedForces[9] = Vec3( -3.2549641e+02, 2.8613802e+01, 1.8082150e+02);
expectedForces[10] = Vec3( 1.9968249e+02, -7.7742415e+01, -4.2188467e+02);
expectedForces[11] = Vec3( 4.6645952e+01, 2.1362909e+01, 5.7120135e+01);
expectedForces[12] = Vec3( 4.2971265e+01, -4.2927865e+01, -7.6319121e+02);
expectedForces[13] = Vec3( 2.1889551e+02, -5.1806784e+01, 7.6637073e+01);
expectedForces[14] = Vec3( -3.0028991e+02, 9.0479382e+01, 1.3199449e+02);
expectedForces[15] = Vec3( -1.8041801e+00, -1.2176813e+03, -5.9679371e+02);
expectedForces[16] = Vec3( -1.4773339e+02, -1.2582057e+02, 8.4242040e+02);
expectedForces[17] = Vec3( 6.8633312e+02, -2.4864325e+01, 1.0675519e+01);
expectedForces[18] = Vec3( 4.8211733e+02, -2.2044742e+02, 1.8105309e+02);
expectedForces[19] = Vec3( -2.1956736e+02, 5.4786741e+02, -1.4827263e+02);
expectedForces[20] = Vec3( -1.0476100e+02, -1.6922280e+02, 8.3220473e+01);
expectedForces[21] = Vec3( 5.5455350e+01, 1.7851224e+02, 6.0598643e+02);
expectedForces[22] = Vec3( 7.1915871e+00, -1.6455057e+01, -6.3929797e+00);
expectedForces[23] = Vec3( -2.4371864e+02, -7.0765288e+02, -1.7820148e+02);
expectedForces[24] = Vec3( -4.3715367e+02, 2.8707226e+02, 2.2558361e+02);
expectedForces[25] = Vec3( 2.3735557e+00, -4.2064130e+00, 2.5933632e+01);
expectedForces[26] = Vec3( 1.0192415e+02, 5.3205842e+01, -2.0158900e+02);
expectedForces[27] = Vec3( -5.1276812e+02, 2.4860179e+02, 2.5150125e+02);
expectedForces[28] = Vec3( 3.9608987e+02, -4.0544816e+01, -2.1579831e+02);
expectedForces[29] = Vec3( -2.5926005e+02, -1.1691294e+02, -4.7278417e+02);
expectedForces[30] = Vec3( -1.1036158e+02, 3.3229287e+01, 8.8351491e+01);
expectedForces[31] = Vec3( -4.1178603e+00, 1.2957632e+00, 1.2617868e+00);
expectedForces[32] = Vec3( 1.9401524e+02, 1.0030314e+02, 3.0386141e+01);
expectedForces[33] = Vec3( 1.0870981e+02, 2.1865882e+02, 6.7672725e+02);
expectedForces[34] = Vec3( 3.6812338e+01, -2.9347382e-01, 1.2959790e+01);
expectedForces[35] = Vec3( -5.5738560e+01, 2.2268442e+02, -1.4911862e+02);
expectedForces[36] = Vec3( -1.6659719e+02, 8.1941190e+01, 7.8132996e+01);
expectedForces[37] = Vec3( -1.1985659e+02, 7.1891763e+01, -3.2559738e+02);
expectedForces[38] = Vec3( 1.4441653e+02, 4.1824194e+02, 3.4293255e+01);
expectedForces[39] = Vec3( 1.1307312e+02, -3.4981802e+02, -1.0676819e+02);
expectedForces[40] = Vec3( -1.2857487e+02, -4.0798950e+01, -1.7800009e+02);
expectedForces[41] = Vec3( -4.1244991e+02, 2.3439565e+02, 3.8546709e+02);
expectedForces[42] = Vec3( 2.1799653e+02, 2.9397348e+02, -3.8955146e+02);
expectedForces[43] = Vec3( -9.4254462e+01, 5.0157547e+01, 1.3707146e+02);
expectedForces[44] = Vec3( 8.0520929e+02, -1.0228045e+03, -4.5813594e+01);
expectedForces[45] = Vec3( 5.3451125e+02, -7.0725115e+02, -2.3828883e+02);
expectedForces[46] = Vec3( 3.6991801e+02, -1.0410466e+03, 8.4889413e+02);
expectedForces[47] = Vec3( 5.8096458e+01, 2.3859368e+02, 7.3104979e+01);
expectedForces[48] = Vec3( -1.3230378e+03, 7.1827816e+02, 9.4372946e+02);
expectedForces[49] = Vec3( -4.2398413e+02, -3.6766481e+02, -1.6666711e+02);
expectedForces[50] = Vec3( 8.6374766e+00, -2.7870227e+02, 3.0621233e+02);
expectedForces[51] = Vec3( -2.4404981e+02, 1.0510491e+03, -3.5202340e+02);
expectedForces[52] = Vec3( 1.7461155e+02, 1.3419948e+02, 5.0279733e+02);
expectedForces[53] = Vec3( 9.7089193e+01, -1.4826120e+02, -2.3426711e+02);
expectedForces[54] = Vec3( -1.0647432e+02, 2.3266543e+02, -3.5025025e+02);
expectedForces[55] = Vec3( -1.9951717e+02, -1.0804258e+02, 6.2114265e+01);
expectedForces[56] = Vec3( 2.5354284e+02, -3.5074926e+02, -2.9176946e+01);
expectedForces[57] = Vec3( -8.8328002e+02, -1.8937053e+02, 2.0772189e+02);
expectedForces[58] = Vec3( 4.5809698e+01, -1.8636513e+00, 1.6742910e+01);
expectedForces[59] = Vec3( 8.6670673e+01, 1.2653519e+02, 2.0046372e+02);
expectedForces[60] = Vec3( -9.6142275e+02, 1.1800289e+03, 1.0064471e+02);
expectedForces[61] = Vec3( -6.9751453e+01, -1.9324691e+02, 2.2638891e+01);
expectedForces[62] = Vec3( 1.3671815e+02, 1.0129231e+01, -6.1136892e+01);
expectedForces[63] = Vec3( 7.6032938e+02, -1.9779542e+02, -2.5706161e+01);
expectedForces[64] = Vec3( -9.8966607e+00, 3.6294058e+02, -2.3247376e+02);
expectedForces[65] = Vec3( -1.3142673e+02, 9.9368000e+00, 1.4225069e+02);
expectedForces[66] = Vec3( 5.2691625e+01, -4.0618331e+02, -1.0942115e+02);
expectedForces[67] = Vec3( 5.8137742e+01, 2.1942441e+02, -1.7191686e+02);
expectedForces[68] = Vec3( 1.2480778e+02, 2.4086799e+01, -1.9588545e+02);
expectedForces[69] = Vec3( 2.4577512e+02, -2.3516051e+01, 2.3764379e+02);
expectedForces[70] = Vec3( 4.2298797e+01, 8.6807583e+01, 2.9276129e+02);
expectedForces[71] = Vec3( 3.0309915e+01, -3.4686002e+02, 1.0849989e+02);
expectedForces[72] = Vec3( 5.5170999e+02, -1.5797913e+02, 9.8379834e+01);
expectedForces[73] = Vec3( -5.3706921e+02, 2.2236470e+02, 2.7548665e+02);
expectedForces[74] = Vec3( -2.7734936e+02, -4.2949693e+02, -8.2303469e+02);
expectedForces[75] = Vec3( 1.1749001e+03, 9.2734627e+02, -2.6342291e+02);
expectedForces[76] = Vec3( -1.2345216e+02, -6.6220297e+01, 1.1022778e+02);
expectedForces[77] = Vec3( -4.4861284e+01, -7.4560959e+01, -8.0791275e+01);
expectedForces[78] = Vec3( 1.7692476e+01, -9.9067626e+02, -3.3083363e+02);
expectedForces[79] = Vec3( 6.4276566e+01, 5.1865608e+02, 4.1241764e+02);
expectedForces[80] = Vec3( 6.5867999e+02, 2.0995465e+02, -5.0989840e+02);
expectedForces[81] = Vec3( -5.2826435e+02, -1.3719887e+02, 1.9730314e+02);
expectedForces[82] = Vec3( 2.3329314e+02, 5.1589944e+01, -3.3942818e+02);
expectedForces[83] = Vec3( -2.5756193e+00, 1.3788257e+02, 1.3074778e+02);
expectedForces[84] = Vec3( -2.8925811e+01, 8.8185346e+01, 1.1547804e+02);
expectedForces[85] = Vec3( -3.3582542e+01, -1.3079843e+02, 3.4774799e+02);
expectedForces[86] = Vec3( -5.9585326e+01, -3.7973755e+01, 1.0206767e+01);
expectedForces[87] = Vec3( -7.1691223e+01, -1.9547311e+02, 9.3856472e+02);
expectedForces[88] = Vec3( 1.4832977e+02, 4.2005795e+02, 2.7235044e+01);
expectedForces[89] = Vec3( 8.6221698e+00, -1.3935906e+01, -2.5473157e+00);
expectedForces[90] = Vec3( 3.0044348e+02, 3.4320406e+02, 2.5305998e+02);
expectedForces[91] = Vec3( -1.6694013e+02, 7.4645776e+02, 3.3266168e+01);
expectedForces[92] = Vec3( 1.6931562e+02, -2.3972286e+01, -3.0802865e+02);
expectedForces[93] = Vec3( -2.5931152e+02, -9.7825375e+01, -5.5598386e+02);
expectedForces[94] = Vec3( -7.8473519e+01, -2.6244561e+02, 2.9622027e+02);
expectedForces[95] = Vec3( 1.5788473e+02, 2.9806605e+02, 1.8283700e+02);
expectedForces[96] = Vec3( -4.2033208e+02, 4.8745845e+02, 9.7957219e+01);
expectedForces[97] = Vec3( 1.3261733e+00, 3.7143158e+00, -1.8329960e+00);
expectedForces[98] = Vec3( 7.4741051e+02, 1.0482696e+03, 1.7182445e+02);
expectedForces[99] = Vec3( 2.0366606e+02, 1.1586652e+02, 1.5482927e+03);
expectedForces[100] = Vec3( 5.7569884e+02, -2.2068597e+02, -1.9305186e+02);
expectedForces[101] = Vec3( -2.4259775e+02, -6.1359858e+01, -7.5753918e+01);
expectedForces[102] = Vec3( 2.4382837e+02, 1.3660693e+01, -2.8717824e+02);
expectedForces[103] = Vec3( -4.1914381e+02, -1.4506334e+02, 7.7692658e+01);
expectedForces[104] = Vec3( 9.5422158e+01, -1.4261849e+01, 1.0122453e+02);
expectedForces[105] = Vec3( -6.1222151e+02, 6.1398147e+01, 3.2961693e+02);
expectedForces[106] = Vec3( -2.7982116e+02, -3.7564793e+02, -2.4318658e+02);
expectedForces[107] = Vec3( 8.2892383e+01, 1.1992522e+01, 2.4802899e+01);
expectedForces[108] = Vec3( -3.3626753e+02, -7.8892295e+01, 8.1184535e+02);
expectedForces[109] = Vec3( -4.6396103e+01, 3.1165111e+01, -3.5184949e+01);
expectedForces[110] = Vec3( 4.6295297e+02, -8.0135823e+01, -3.2963637e+02);
expectedForces[111] = Vec3( 5.5325945e+02, 3.8213691e+02, -5.9449911e+02);
expectedForces[112] = Vec3( -6.1770559e+02, 2.2322880e+02, -2.1022934e+01);
expectedForces[113] = Vec3( 2.3716825e+02, -3.8085281e+02, 4.9618193e+02);
expectedForces[114] = Vec3( 2.9972570e+02, 3.3773759e+02, 3.4933501e+02);
expectedForces[115] = Vec3( 1.9913039e+02, -3.2035626e+02, -9.7987777e+01);
expectedForces[116] = Vec3( -2.3506456e+02, 4.0030561e+02, -6.2604809e+02);
expectedForces[117] = Vec3( 6.0408777e+02, 5.6271523e+02, -5.8742635e+02);
expectedForces[118] = Vec3( -5.0707285e+02, 7.8511351e+02, -1.7561830e+02);
expectedForces[119] = Vec3( 5.6759945e+00, 6.9735233e+00, -9.8853787e+00);
expectedForces[120] = Vec3( 1.1918531e+02, -5.6200785e+02, 3.2333502e+02);
expectedForces[121] = Vec3( 5.1801315e+02, -3.4460898e+02, 1.1488242e+02);
expectedForces[122] = Vec3( 7.5859703e+00, 6.9528951e+01, -6.2437444e+00);
expectedForces[123] = Vec3( 1.1990899e+03, -1.2507886e+01, 1.1906562e+03);
expectedForces[124] = Vec3( 2.6001536e+02, -9.5041373e+01, -4.2547252e+02);
expectedForces[125] = Vec3( -3.5601586e+01, 9.1460220e+02, 6.2306102e+02);
expectedForces[126] = Vec3( -3.8254176e+01, 2.4796243e+02, 3.0638741e+02);
expectedForces[127] = Vec3( -3.8798311e+02, 1.2532794e+02, -3.1926601e+01);
expectedForces[128] = Vec3( 5.7672682e+01, 1.7487900e+02, -1.0319581e+02);
expectedForces[129] = Vec3( 4.4276215e+02, -1.5517993e+02, 3.8122873e+02);
expectedForces[130] = Vec3( -2.8119980e+02, -2.6530936e+02, 4.3545814e+01);
expectedForces[131] = Vec3( 5.9375768e+00, 1.6335780e+01, -3.6204644e+02);
expectedForces[132] = Vec3( 5.9733834e+02, -2.9843602e+02, 1.0541092e+03);
expectedForces[133] = Vec3( -3.4568461e+02, 2.2794808e+02, -8.4675886e+01);
expectedForces[134] = Vec3( -6.7882706e+01, -4.5016799e+02, -1.9387646e+02);
expectedForces[135] = Vec3( 5.6125478e+02, -1.1741092e+03, 1.4214256e+02);
expectedForces[136] = Vec3( 1.2766648e+02, 1.2519441e+02, -4.4359129e+02);
expectedForces[137] = Vec3( -2.7235507e+01, -1.0871423e+01, 3.2406976e+01);
expectedForces[138] = Vec3( -1.2110689e+03, 1.3038667e+02, -7.5331947e+02);
expectedForces[139] = Vec3( 3.2504988e+02, -7.1577942e+02, -2.4351454e+02);
expectedForces[140] = Vec3( 2.6466925e+02, 3.6878498e+02, -6.2044711e+01);
expectedForces[141] = Vec3( -6.2647276e+02, -4.7112562e+02, -6.1885184e+01);
expectedForces[142] = Vec3( 3.0996699e+01, 3.1033732e+02, -5.7493337e+02);
expectedForces[143] = Vec3( 2.4664962e+01, 7.8306665e+02, 3.7907751e+02);
expectedForces[144] = Vec3( -1.9847551e+02, -3.0052499e+02, -6.5192951e+01);
expectedForces[145] = Vec3( -5.0686773e+02, 1.1972933e+02, 3.6202910e+02);
expectedForces[146] = Vec3( 4.0004521e+02, -4.3205645e+02, 2.8583074e+02);
expectedForces[147] = Vec3( -2.9447542e+01, 6.3434099e+02, -6.5189179e+02);
expectedForces[148] = Vec3( 4.1588516e+02, -1.5534873e+02, -1.1031323e+01);
expectedForces[149] = Vec3( 1.2761543e+01, -5.6871456e+01, 2.8032565e+02);
expectedForces[150] = Vec3( -4.7527199e+01, 6.2549647e+02, -8.5007589e+02);
expectedForces[151] = Vec3( 1.6598949e+01, 1.1210199e+02, 2.0667266e+02);
expectedForces[152] = Vec3( -2.4012423e+00, -6.1728962e+01, -1.5057977e+01);
expectedForces[153] = Vec3( -3.6934056e+02, 2.3087063e+02, -3.3268511e+02);
expectedForces[154] = Vec3( 1.2658460e+02, 4.1809355e+02, 1.9550635e+02);
expectedForces[155] = Vec3( -1.9528152e+02, -1.9035919e+02, 1.4986704e+02);
expectedForces[156] = Vec3( -5.9608803e+00, 2.7258190e+02, 5.5318395e+02);
expectedForces[157] = Vec3( -1.0545084e+01, -1.8397001e+00, -3.3615498e+00);
expectedForces[158] = Vec3( -4.0827462e+02, -6.4070993e+01, -2.6614992e+02);
expectedForces[159] = Vec3( -1.5773827e+02, 4.7708702e+02, -9.9622711e+02);
expectedForces[160] = Vec3( 8.3896122e+01, 2.5959601e+02, 1.7728081e+02);
expectedForces[161] = Vec3( -2.4859055e+02, 8.1617294e+01, 2.7905586e+02);
expectedForces[162] = Vec3( 1.3694593e+02, -6.2640483e+02, -2.5308878e+02);
expectedForces[163] = Vec3( -1.5156337e+02, 1.1567379e+02, 1.8384602e+02);
expectedForces[164] = Vec3( -1.4794785e+02, -8.0381965e+01, 9.4028021e+02);
expectedForces[165] = Vec3( -3.5851252e+02, 2.6066489e+02, -4.1225343e+01);
expectedForces[166] = Vec3( 1.0820389e+02, -8.3485138e+01, 9.5047812e+01);
expectedForces[167] = Vec3( 2.0019411e+02, 5.0864719e+02, -4.8662239e+01);
expectedForces[168] = Vec3( -3.0716707e+02, -9.8820762e+02, 1.3660536e+01);
expectedForces[169] = Vec3( 8.5788590e+02, -1.0335921e+02, -2.2197815e+02);
expectedForces[170] = Vec3( 9.8072705e+00, 6.6224870e+02, -1.1594055e+02);
expectedForces[171] = Vec3( -3.6572453e+01, 2.4062731e+02, 1.7831682e+02);
expectedForces[172] = Vec3( -2.1274187e+00, -2.5471785e+02, -2.5813525e+02);
expectedForces[173] = Vec3( 3.4763673e+02, -2.0753062e+02, 7.5125390e+02);
expectedForces[174] = Vec3( 2.9010685e+01, -4.1894498e+02, -6.3847846e+02);
expectedForces[175] = Vec3( 3.0255245e+02, 2.5945698e+02, 2.3530662e+01);
expectedForces[176] = Vec3( -2.0827676e+01, 2.2568888e+01, 1.0890440e+01);
expectedForces[177] = Vec3( 2.2415739e+02, 3.5720682e+02, -8.7208211e+01);
expectedForces[178] = Vec3( -2.9808276e+02, 7.0108444e+01, -1.5361211e+02);
expectedForces[179] = Vec3( 2.3882234e+02, -2.6764176e+02, -1.7847229e+01);
expectedForces[180] = Vec3( -4.7380966e+02, 5.2547306e+01, 7.4446526e+02);
expectedForces[181] = Vec3( 4.2804072e+00, -2.2456284e+02, -2.0288206e+02);
expectedForces[182] = Vec3( 2.5474630e+00, 2.5211778e+01, 1.2675317e+01);
expectedForces[183] = Vec3( -1.4519676e+02, -1.7268277e+02, -8.4750014e+02);
expectedForces[184] = Vec3( -1.6850633e+02, 9.5223081e+02, -2.5415253e+02);
expectedForces[185] = Vec3( -2.1600185e+02, -1.6313340e+02, 1.8746411e+02);
expectedForces[186] = Vec3( 4.5719348e+01, -5.8877840e+01, -1.1199622e+02);
expectedForces[187] = Vec3( -9.0377199e+01, 2.2045926e+02, -3.2532356e+02);
expectedForces[188] = Vec3( -1.4523032e+02, -2.2127499e+02, 1.1526636e+02);
expectedForces[189] = Vec3( 1.9857975e+02, -1.8170037e+02, 3.2016150e+02);
expectedForces[190] = Vec3( 1.5659789e+02, 5.2984420e+01, -1.0121553e+02);
expectedForces[191] = Vec3( 1.3925504e+01, -1.1627739e+02, 1.7106106e+00);
expectedForces[192] = Vec3( 1.7560737e+01, 3.1275548e+02, 1.4568181e+02);
expectedForces[193] = Vec3( 8.5129168e-01, 3.2688468e+01, -2.0471785e+02);
expectedForces[194] = Vec3( 2.5640904e+02, -1.8345358e+02, 3.3082812e+02);
expectedForces[195] = Vec3( 1.5159266e+02, -7.9091822e+02, 7.6475475e+02);
expectedForces[196] = Vec3( 7.8546101e+02, 1.7887845e+02, -7.4508377e+01);
expectedForces[197] = Vec3( 6.9010029e+00, 2.1336674e+01, -7.8256484e+01);
expectedForces[198] = Vec3( -3.4033432e+01, -1.6471994e+02, -2.8721884e+02);
expectedForces[199] = Vec3( -1.2248359e+02, 5.3002993e+01, 3.5296174e+02);
expectedForces[200] = Vec3( 1.7497881e+02, 1.1744848e+02, 1.8127502e+02);
expectedForces[201] = Vec3( -1.1710882e+03, 8.7114752e+02, -1.3353036e+02);
expectedForces[202] = Vec3( 2.7510368e+02, -1.9393814e+02, 2.6671453e+02);
expectedForces[203] = Vec3( 7.3421287e+01, -3.8409917e+01, -1.0910368e+02);
expectedForces[204] = Vec3( -8.7394869e+02, -1.2323430e+03, -1.3693068e+02);
expectedForces[205] = Vec3( 2.5439149e+02, 2.4002077e+02, 3.0231859e+02);
expectedForces[206] = Vec3( -9.8167431e+01, 3.1515278e+02, -2.5512038e+02);
expectedForces[207] = Vec3( 2.7501189e+02, -4.9189774e+02, 4.5827877e+02);
expectedForces[208] = Vec3( -8.2333908e+02, -7.0609881e+02, 2.9188070e+02);
expectedForces[209] = Vec3( -2.9200330e+02, 1.9955124e+02, -7.9227826e+00);
expectedForces[210] = Vec3( 8.0151971e+02, 3.8996996e+02, -1.9508756e+02);
expectedForces[211] = Vec3( -6.2168096e+01, 2.4323951e+01, 9.8845638e+01);
expectedForces[212] = Vec3( 2.2980428e+01, -6.2829693e+02, -7.5253154e+02);
expectedForces[213] = Vec3( -5.7502634e+02, 8.2310635e+02, 3.7934867e+02);
expectedForces[214] = Vec3( -8.9168889e+01, 5.0052167e+01, -8.6850564e+01);
expectedForces[215] = Vec3( 2.7414821e+02, -5.9725191e+01, -3.7278778e+00);
expectedForces[216] = Vec3( -5.3230933e+02, 4.7698725e+02, -2.5857751e+02);
expectedForces[217] = Vec3( 2.1615644e+02, 6.0001233e+01, -1.1880182e+02);
expectedForces[218] = Vec3( 2.9837823e+01, -3.9275454e+01, -4.3913571e+01);
expectedForces[219] = Vec3( -5.6516561e+02, -1.6539113e+02, 3.3185872e+02);
expectedForces[220] = Vec3( -1.5484833e+01, -1.0085566e+01, -2.8199778e+01);
expectedForces[221] = Vec3( 6.4295337e+02, -2.7398997e+02, 8.2320867e+02);
expectedForces[222] = Vec3( 3.3816540e+02, -1.8492046e+02, 8.6215770e+02);
expectedForces[223] = Vec3( 2.4367872e+02, 8.9527142e+01, -5.9973680e+02);
expectedForces[224] = Vec3( -6.1601439e+02, -5.3093862e+02, 4.1696221e+01);
expectedForces[225] = Vec3( 2.2521478e+02, -2.9234267e+02, 2.9760244e+02);
expectedForces[226] = Vec3( -1.2672295e+02, 2.5753736e+01, -1.6216252e+02);
expectedForces[227] = Vec3( 1.1136724e+02, 4.3446676e+00, -1.4045447e+01);
expectedForces[228] = Vec3( 3.5554849e+02, 7.7446255e+00, 5.8722356e+02);
expectedForces[229] = Vec3( -7.8313952e+02, -5.9206053e+01, 5.1181391e+02);
expectedForces[230] = Vec3( -9.5647729e+01, -4.6045792e+02, -3.1515210e+02);
expectedForces[231] = Vec3( 8.7273284e+01, 8.0310279e+02, -1.2212040e+03);
expectedForces[232] = Vec3( -9.0853819e+02, -7.6005570e+02, 1.8578569e+02);
expectedForces[233] = Vec3( 1.2061615e+02, -3.2834560e+02, 5.1291192e+01);
expectedForces[234] = Vec3( 6.0149262e+02, 1.6081852e+03, -1.0922015e+03);
expectedForces[235] = Vec3( -5.8087260e+01, -2.6676779e+02, -1.5006920e+02);
expectedForces[236] = Vec3( -1.0997771e+01, 1.3012815e+02, 5.8615633e+02);
expectedForces[237] = Vec3( 4.9821503e+02, -9.5783644e+01, -6.5708073e+02);
expectedForces[238] = Vec3( -4.9394992e+02, -7.0445435e+02, -1.5540228e+02);
expectedForces[239] = Vec3( 1.5710340e+01, 1.9170336e+02, 4.6707393e+02);
expectedForces[240] = Vec3( -1.2599557e+03, 5.6104975e+02, 6.5853210e+02);
expectedForces[241] = Vec3( 1.3032986e+01, -2.7481865e+01, 8.0373029e+00);
expectedForces[242] = Vec3( 1.4371505e+02, -5.2615293e+01, -3.7929456e+02);
expectedForces[243] = Vec3( 6.0025739e+01, 1.4474905e+02, 3.6414330e+02);
expectedForces[244] = Vec3( 4.5364033e+02, 7.0785823e+01, -2.9279112e+02);
expectedForces[245] = Vec3( -9.7012956e+01, -8.2545229e+01, -5.4567106e+01);
expectedForces[246] = Vec3( -3.6449281e+02, -5.6669832e+02, -3.5196038e+02);
expectedForces[247] = Vec3( 2.6571354e+02, -2.5051716e+02, -4.7199161e+01);
expectedForces[248] = Vec3( -4.7285701e+01, 1.7950093e+02, 8.0633971e+01);
expectedForces[249] = Vec3( 1.8035439e+02, 4.6977540e+02, 2.2589769e+02);
expectedForces[250] = Vec3( 5.9853399e+01, 1.5477006e+02, -1.7011806e+02);
expectedForces[251] = Vec3( -2.6084741e+02, -2.0538756e+02, 1.0269002e+02);
expectedForces[252] = Vec3( 4.0221722e+02, -1.0368371e+02, -1.3842460e+01);
expectedForces[253] = Vec3( -4.4264447e+02, -3.0334810e+02, 1.6740779e+02);
expectedForces[254] = Vec3( -1.7373662e+02, 1.5020202e+02, -3.3761418e+02);
expectedForces[255] = Vec3( 4.7508953e+01, -5.4028784e+02, -3.6291329e+01);
expectedForces[256] = Vec3( 5.4807168e+02, -2.0293664e+02, 5.5114363e+02);
expectedForces[257] = Vec3( -4.9787370e+01, 4.5106329e+01, -5.7524550e+01);
expectedForces[258] = Vec3( -5.1584935e+02, 1.5014186e+02, -6.6369834e+02);
expectedForces[259] = Vec3( -6.0140298e+01, -9.4127280e+01, 8.7495796e+01);
expectedForces[260] = Vec3( 8.0619588e+02, -2.1066454e+02, -5.9371508e+01);
expectedForces[261] = Vec3( 1.2817429e+02, -2.7044116e+02, 5.3213275e+02);
expectedForces[262] = Vec3( -4.1467442e-01, -1.3641138e+02, -8.5576287e+01);
expectedForces[263] = Vec3( -5.6508528e+01, 2.4091504e+01, -7.9236147e+01);
expectedForces[264] = Vec3( 1.4123799e+02, 2.1326444e+02, 1.9141445e+02);
expectedForces[265] = Vec3( 1.6579721e+02, -3.2221503e+02, -1.5197776e+02);
expectedForces[266] = Vec3( -2.5871222e+02, -2.6345996e+02, -1.1149413e+03);
expectedForces[267] = Vec3( -1.2859743e+02, -3.9214753e+02, -6.5874862e+02);
expectedForces[268] = Vec3( 1.7237157e+02, -2.8729010e+02, 3.2000889e+02);
expectedForces[269] = Vec3( 6.6312203e+02, 3.5683926e+02, 9.7235616e+01);
expectedForces[270] = Vec3( -1.1860349e+02, -4.3528895e+02, 1.1598672e+03);
expectedForces[271] = Vec3( 7.7135123e+01, -2.1671305e+02, -2.3088548e+02);
expectedForces[272] = Vec3( 7.2863708e+01, 5.2065158e+02, 1.5704752e+02);
expectedForces[273] = Vec3( -3.6727477e+02, -6.0885463e+01, 4.1193960e+01);
expectedForces[274] = Vec3( 5.4858881e+01, 1.6886577e+02, -1.1662392e+01);
expectedForces[275] = Vec3( 3.2070061e+01, -1.6138709e+01, -7.6648912e+00);
expectedForces[276] = Vec3( 2.5695892e+02, 7.7719531e+01, -8.3154765e+02);
expectedForces[277] = Vec3( -3.3460202e+01, -1.3077348e+02, 3.6110539e+01);
expectedForces[278] = Vec3( -4.1360402e+02, 2.7754335e+02, -1.1139467e+02);
expectedForces[279] = Vec3( 1.0012775e+02, 1.4365237e+03, 2.6972544e+02);
expectedForces[280] = Vec3( 7.8750024e+02, -2.3376123e+02, 9.5969232e+02);
expectedForces[281] = Vec3( -2.2493912e+02, -1.1444344e+01, -6.3713547e+01);
expectedForces[282] = Vec3( -9.4211966e+01, -3.9286586e+02, -7.0932607e+01);
expectedForces[283] = Vec3( 1.6192138e+02, 2.3010404e+02, -2.1511498e+02);
expectedForces[284] = Vec3( -4.9644702e+02, -1.1894844e+01, -4.7458477e+02);
expectedForces[285] = Vec3( -1.0151600e+02, -4.2789293e+02, 5.2698223e+02);
expectedForces[286] = Vec3( 1.1350409e+01, 1.5126445e+02, -5.2740587e+01);
expectedForces[287] = Vec3( -4.7715521e+02, -3.6476152e+02, -5.4346958e+02);
expectedForces[288] = Vec3( -9.4019721e+01, -2.4758228e+02, 4.2219712e+02);
expectedForces[289] = Vec3( 3.1525053e+01, 3.7927245e+02, -2.4577041e+02);
expectedForces[290] = Vec3( 4.4004025e+02, -9.4883983e+01, -6.9075632e+01);
expectedForces[291] = Vec3( -2.6553328e+02, -2.7059185e+02, 3.1145935e+02);
expectedForces[292] = Vec3( 1.1199463e+02, 9.0805870e+01, 8.0258804e+01);
expectedForces[293] = Vec3( 7.8056273e+01, -3.5931761e+01, -1.9249727e+02);
expectedForces[294] = Vec3( -1.2443366e+01, -1.4631721e+02, 7.9733561e+01);
expectedForces[295] = Vec3( -3.2866900e+02, 1.1527926e+02, -9.3135590e+01);
expectedForces[296] = Vec3( 7.5078643e+01, -7.2653837e+02, -1.0830908e+02);
expectedForces[297] = Vec3( 1.0361037e+02, 1.5478274e+02, 1.1293089e+03);
expectedForces[298] = Vec3( -2.4014663e+02, -5.6771824e+02, 1.5441974e+02);
expectedForces[299] = Vec3( -6.8441034e+01, -1.1226846e+02, -5.4497343e+02);
expectedForces[300] = Vec3( 2.9803689e+02, 1.0649462e+03, 2.5408768e+02);
expectedForces[301] = Vec3( 5.6356599e+01, -2.3035579e+02, 7.6928758e+01);
expectedForces[302] = Vec3( 1.0229494e+02, -1.9615696e+02, -3.2600199e+02);
expectedForces[303] = Vec3( -7.0312065e+01, -3.1170055e+02, 5.6453888e+02);
expectedForces[304] = Vec3( -7.0752582e+01, 1.2273280e+02, -1.6740503e+01);
expectedForces[305] = Vec3( 6.8972998e+02, -2.8067032e+02, 6.6502848e+01);
expectedForces[306] = Vec3( -8.8407472e+02, 3.7818347e+02, -1.2141945e+03);
expectedForces[307] = Vec3( -1.0445122e+02, -4.4818836e+02, -9.5227168e+00);
expectedForces[308] = Vec3( 8.3015802e+02, 5.0941309e+02, 3.2593793e+01);
expectedForces[309] = Vec3( 7.6887033e+02, 4.3490548e+02, -1.0826101e+03);
expectedForces[310] = Vec3( 1.4352949e+02, -3.9479802e+01, 1.7718790e+02);
expectedForces[311] = Vec3( -2.5204642e+02, -3.3888239e+02, -2.7365802e+02);
expectedForces[312] = Vec3( -4.4783121e+02, 4.4465580e+02, 9.2506336e+02);
expectedForces[313] = Vec3( -3.3390337e+01, -5.0097602e+02, -3.6812516e+02);
expectedForces[314] = Vec3( -4.1862341e+02, 1.9519764e+02, -2.4571211e+02);
expectedForces[315] = Vec3( -1.4176845e+02, -3.3767798e+01, 1.7800248e+02);
expectedForces[316] = Vec3( -4.7411046e+01, 2.3841278e+01, -1.5183689e+01);
expectedForces[317] = Vec3( 1.6723204e+01, 1.4145797e+02, -1.6930384e+01);
expectedForces[318] = Vec3( -8.4841167e+02, -2.1282818e+02, 8.1614626e+01);
expectedForces[319] = Vec3( 6.5941519e+00, -1.1472179e+02, -2.3181002e+02);
expectedForces[320] = Vec3( 2.2464095e+01, -5.7606215e+00, 5.2865780e+00);
expectedForces[321] = Vec3( 3.8063827e+02, 2.4597014e+02, -4.1947008e+01);
expectedForces[322] = Vec3( -3.1531672e+02, 3.5038104e+02, -3.2724191e+02);
expectedForces[323] = Vec3( 7.4741163e+01, 7.2296536e+01, 3.1768919e+02);
expectedForces[324] = Vec3( 7.9578966e+02, -1.5345175e+02, -7.1301288e+02);
expectedForces[325] = Vec3( -3.1387318e+01, 1.7528515e+01, -3.4100670e+01);
expectedForces[326] = Vec3( 9.3853572e-01, 6.8496077e+00, 1.2234894e+01);
expectedForces[327] = Vec3( -1.3099690e+02, -4.0135958e+02, -4.3248135e+02);
expectedForces[328] = Vec3( 4.3988113e+02, -1.5944416e+02, 5.4620163e+01);
expectedForces[329] = Vec3( 1.3509243e+01, 3.6990268e+00, -2.6251838e-01);
expectedForces[330] = Vec3( -8.7459998e+01, -6.4319025e+02, 2.2863360e+02);
expectedForces[331] = Vec3( -3.5181606e+02, 3.1131978e+02, 2.8037788e+02);
expectedForces[332] = Vec3( 1.9545884e+02, 4.3994512e+01, -2.5158598e+02);
expectedForces[333] = Vec3( 1.8100917e+00, 1.9534738e+02, 1.7181161e+02);
expectedForces[334] = Vec3( -1.1846876e+02, 1.5368782e+02, 2.2261016e+02);
expectedForces[335] = Vec3( 1.4866155e+02, -4.7983795e+02, 3.0361323e+02);
expectedForces[336] = Vec3( -7.7242468e+02, 2.0736079e+02, -8.6661236e+02);
expectedForces[337] = Vec3( -7.9875679e+00, -9.0946585e+02, -7.1617627e+01);
expectedForces[338] = Vec3( 2.2543457e+02, 2.0215639e+02, 4.4285374e+02);
expectedForces[339] = Vec3( -2.6252013e+02, -1.0336519e+02, -2.6630451e+02);
expectedForces[340] = Vec3( 5.0907589e+02, -1.2491931e+02, -4.3015857e+01);
expectedForces[341] = Vec3( -6.0362692e+01, 1.0025664e+02, -9.3389235e+01);
expectedForces[342] = Vec3( 5.8779874e+02, 3.7600030e+02, 2.5345454e+02);
expectedForces[343] = Vec3( -1.3661048e+02, 1.6498482e+02, -2.6789925e+01);
expectedForces[344] = Vec3( 4.9840419e+01, -1.2136315e+02, 2.5455320e+01);
expectedForces[345] = Vec3( 2.3324807e+02, -3.6601512e+02, 5.6798114e+01);
expectedForces[346] = Vec3( 5.5853546e+01, -4.9035168e+00, -5.8726331e+02);
expectedForces[347] = Vec3( -3.8918158e+01, 3.0380495e+02, 1.0944883e+01);
expectedForces[348] = Vec3( -2.6092065e+02, 4.3443036e+02, -1.3673862e+02);
expectedForces[349] = Vec3( 1.5195166e+02, 1.1879426e+01, -1.1429493e+02);
expectedForces[350] = Vec3( -8.5687107e+02, -1.7938881e+02, 4.5576455e+00);
expectedForces[351] = Vec3( -1.0117388e+03, -3.2686610e+02, 2.9733049e+02);
expectedForces[352] = Vec3( -2.3946369e+02, 4.9753786e+02, 7.2681440e+02);
expectedForces[353] = Vec3( 3.9085837e+01, 7.4391931e+00, 3.4179196e+00);
expectedForces[354] = Vec3( 1.0462977e+03, 4.3639578e+02, -5.7349371e+02);
expectedForces[355] = Vec3( 1.2715333e+02, -5.7907885e+02, 5.7463165e+02);
expectedForces[356] = Vec3( -1.5968981e+02, 2.2295605e+01, 6.3554487e+01);
expectedForces[357] = Vec3( -1.9666111e+02, -2.0286725e+02, -8.3590992e+01);
expectedForces[358] = Vec3( 5.9985006e+00, 2.9764307e+01, 3.1304672e+01);
expectedForces[359] = Vec3( 1.0409792e+02, 4.3974987e+02, -9.1530162e+02);
expectedForces[360] = Vec3( 2.9538724e+02, 1.4353710e+02, 2.1558768e+02);
expectedForces[361] = Vec3( -3.7974445e+02, -9.0749144e+01, 1.4531502e+02);
expectedForces[362] = Vec3( 3.7089093e+02, 2.2523397e+02, -2.9760698e+02);
expectedForces[363] = Vec3( -7.6884906e+01, -2.7486958e+02, 3.5671043e+02);
expectedForces[364] = Vec3( 4.3400097e+02, 2.2275226e+02, 5.9201087e+01);
expectedForces[365] = Vec3( 2.1177620e+02, -6.4990517e+02, -1.8431623e+02);
expectedForces[366] = Vec3( -8.2234148e+01, 4.9900036e+02, 3.0906858e+02);
expectedForces[367] = Vec3( -1.4784097e+02, 1.3442463e+02, -2.6811487e+02);
expectedForces[368] = Vec3( 2.2289541e+02, -4.1933983e+02, 1.3646246e+01);
expectedForces[369] = Vec3( -2.1199481e+02, 6.2103281e+01, 1.6049768e+02);
expectedForces[370] = Vec3( -2.9429845e+01, -1.3944740e+01, 1.6000003e+01);
expectedForces[371] = Vec3( -1.5093250e+02, -1.9541345e+02, -1.5879844e+02);
expectedForces[372] = Vec3( 2.2218133e+02, 7.5740668e+01, -7.0754853e+02);
expectedForces[373] = Vec3( -4.7529615e+02, -3.5259490e+02, 3.8025744e+02);
expectedForces[374] = Vec3( 4.9308495e+01, 1.2206152e+02, 4.2704595e+01);
expectedForces[375] = Vec3( -3.6408113e+02, 9.5905960e+02, 3.3861668e+02);
expectedForces[376] = Vec3( 1.5324093e+02, -1.4375341e+02, -9.1369900e+01);
expectedForces[377] = Vec3( -3.5343609e+02, -4.4662438e+02, 3.1741831e+02);
expectedForces[378] = Vec3( -8.2721281e+02, -6.4969313e+01, 4.1869320e+02);
expectedForces[379] = Vec3( -8.7419096e+00, -4.6278343e+01, -3.0259942e+01);
expectedForces[380] = Vec3( 1.6814871e+01, 4.5462601e+01, -3.5204538e+01);
expectedForces[381] = Vec3( 1.9043143e+02, 5.1101135e+02, 2.9970918e+02);
expectedForces[382] = Vec3( -4.3547560e+02, -7.7495770e+01, -8.2311440e+01);
expectedForces[383] = Vec3( 1.3206505e+02, 4.0993476e+01, 1.5150623e+01);
expectedForces[384] = Vec3( 4.6163268e+01, -2.7722119e+01, -2.2996255e+02);
expectedForces[385] = Vec3( -4.7033552e+01, 1.5721545e+02, -9.2562636e+01);
expectedForces[386] = Vec3( -2.4164903e+02, -1.4771464e+02, -5.1675638e+01);
expectedForces[387] = Vec3( 1.3445564e+03, 3.5387081e+02, -3.7402713e+02);
expectedForces[388] = Vec3( -2.6290280e+02, 2.5025510e+02, 3.0570707e+01);
expectedForces[389] = Vec3( -4.4624214e+02, -2.4919412e+02, 1.1336564e+03);
expectedForces[390] = Vec3( 3.1188483e+02, 6.4836125e+02, 4.5477683e+01);
expectedForces[391] = Vec3( 2.5570674e+02, -2.7101115e+02, -1.2579817e+02);
expectedForces[392] = Vec3( -3.4941759e+02, -3.2508734e+01, -5.6131515e+01);
expectedForces[393] = Vec3( -1.2734301e+02, -2.0417657e+02, 5.7738004e+02);
expectedForces[394] = Vec3( 5.0435795e+01, -9.5203527e+01, -4.1237509e+00);
expectedForces[395] = Vec3( -6.8258463e+01, 1.7475914e+02, -1.6422294e+02);
expectedForces[396] = Vec3( 2.6455575e+02, 2.6880230e+02, -1.6607620e+01);
expectedForces[397] = Vec3( -3.5968167e+02, 6.6092937e+01, 1.5915445e+02);
expectedForces[398] = Vec3( 8.4092494e-01, -5.9896731e+01, -2.1856007e+01);
expectedForces[399] = Vec3( -1.9237984e+02, -1.6506355e+02, 1.3370845e+02);
expectedForces[400] = Vec3( 4.7023043e+02, 1.2931257e+02, -1.7013618e+02);
expectedForces[401] = Vec3( 9.4928843e+01, -3.1613892e+02, -4.6973091e+02);
expectedForces[402] = Vec3( -2.9180818e+02, 6.5496755e+02, -2.9430870e+02);
expectedForces[403] = Vec3( 1.6670668e+02, -2.4693913e+02, -8.8775735e+01);
expectedForces[404] = Vec3( -1.4218604e+02, 2.3173349e+02, 3.9869740e+02);
expectedForces[405] = Vec3( 4.3469431e+02, -2.4686568e+02, -2.6838523e+02);
expectedForces[406] = Vec3( 1.0671130e+02, 3.9710106e+02, 2.6478100e+02);
expectedForces[407] = Vec3( -4.4281099e+02, -3.2746126e+01, -2.0719929e+02);
expectedForces[408] = Vec3( 1.1864952e+01, -1.5901568e+02, 1.1865945e+01);
expectedForces[409] = Vec3( -6.0546863e+01, -1.3488005e+02, -2.9223986e+02);
expectedForces[410] = Vec3( 2.5845942e+01, 1.7545933e+02, -1.4590654e+02);
expectedForces[411] = Vec3( -3.0776460e+02, 2.7351986e+02, -2.0386483e+02);
expectedForces[412] = Vec3( 1.7301558e+02, 8.3012339e+01, 7.6018513e+02);
expectedForces[413] = Vec3( 1.2893147e+02, -3.9937475e+00, 1.4197628e+01);
expectedForces[414] = Vec3( -3.9803615e+02, -4.4825663e+02, 2.8616211e+01);
expectedForces[415] = Vec3( -2.3586809e+02, -8.9306136e+01, 7.5265669e+02);
expectedForces[416] = Vec3( 8.3814512e+02, -9.5563706e+00, 2.8738759e+02);
expectedForces[417] = Vec3( -3.8269399e+02, -2.3650170e+02, 1.7330415e+01);
expectedForces[418] = Vec3( 7.2310675e+00, 2.4731653e+01, 1.9491126e+01);
expectedForces[419] = Vec3( 8.4485111e+01, 9.0560261e+01, -1.4261777e+01);
expectedForces[420] = Vec3( 2.1829925e+02, -8.3951651e+01, -7.8910117e+02);
expectedForces[421] = Vec3( -2.4228018e+02, -5.7097512e+01, 2.6447829e+02);
expectedForces[422] = Vec3( 6.9666665e+01, -4.7313678e+02, 4.5559673e+02);
expectedForces[423] = Vec3( 1.0108369e+02, 4.6568610e+02, 2.5612541e+02);
expectedForces[424] = Vec3( 7.2334238e+01, -1.5660040e+02, -2.6278686e+02);
expectedForces[425] = Vec3( 1.0749954e+03, 2.4395658e+02, -8.7308262e+01);
expectedForces[426] = Vec3( 5.4983082e+02, 5.6528577e+02, -3.0489991e+02);
expectedForces[427] = Vec3( -2.1210132e+02, -1.5871954e+02, -1.6936452e+02);
expectedForces[428] = Vec3( -9.5473983e+01, 7.4879276e+01, 5.5720204e+01);
expectedForces[429] = Vec3( 5.6417182e+02, -1.3478250e+02, -4.8006673e+01);
expectedForces[430] = Vec3( -1.0055266e+02, -8.3811289e+01, 6.5259748e+01);
expectedForces[431] = Vec3( 3.0553989e+01, 4.0927300e+02, 6.2242246e+02);
expectedForces[432] = Vec3( -6.0956353e+02, 9.0301312e+02, -1.4063582e+01);
expectedForces[433] = Vec3( 3.2774559e+02, -1.0849473e+02, -8.8877712e+01);
expectedForces[434] = Vec3( 2.1371643e+02, -7.2067980e+01, 2.4803863e+02);
expectedForces[435] = Vec3( -9.0636479e+01, 1.0673514e+03, 1.3005625e+02);
expectedForces[436] = Vec3( -3.5058624e+02, -1.4968284e+02, 1.4340635e+02);
expectedForces[437] = Vec3( 3.4640813e+01, -4.8035225e+01, 4.4066226e+01);
expectedForces[438] = Vec3( -2.3414523e+02, -9.1359130e+01, 2.8535427e+02);
expectedForces[439] = Vec3( -2.7156547e+02, -6.3426763e+01, 1.6968017e+01);
expectedForces[440] = Vec3( -2.8751166e+00, 4.3192169e+00, -2.1401359e+00);
expectedForces[441] = Vec3( -2.0241419e+01, 4.2856138e+02, 7.3204868e+01);
expectedForces[442] = Vec3( -4.2166169e+01, -2.2454013e+01, -5.4998450e+01);
expectedForces[443] = Vec3( 2.6442026e+02, -1.1670567e+02, 2.8879291e+02);
expectedForces[444] = Vec3( -4.9762729e+02, 4.7320314e+02, 3.2506251e+02);
expectedForces[445] = Vec3( -3.0994232e+02, 3.6728867e+02, -6.8793662e+02);
expectedForces[446] = Vec3( -5.6328374e+00, -2.3284824e+00, 1.9650486e+01);
expectedForces[447] = Vec3( 4.0145354e+02, 7.0143762e+02, 1.3039041e+02);
expectedForces[448] = Vec3( 1.3270713e+02, -3.3050447e+02, 2.8630784e+02);
expectedForces[449] = Vec3( -3.8904836e+02, -4.6125118e+01, -3.8815388e+02);
expectedForces[450] = Vec3( 4.6293066e+02, -2.4970158e+02, -5.7231818e+01);
expectedForces[451] = Vec3( -4.7707142e+00, 1.7120822e-01, 4.5081299e+00);
expectedForces[452] = Vec3( 3.5968818e+01, -1.1892248e+01, 1.2184792e+02);
expectedForces[453] = Vec3( 4.4939172e+02, 4.8377647e+02, 3.0529778e+02);
expectedForces[454] = Vec3( -2.9071570e+02, -9.0611613e+01, -2.5190431e+02);
expectedForces[455] = Vec3( -1.4344537e+02, -1.3061997e+03, 3.8343947e+02);
expectedForces[456] = Vec3( 4.1580940e+02, -3.6864043e+02, 6.6384066e+02);
expectedForces[457] = Vec3( -3.4869949e+02, 3.3262427e+02, -8.3156358e+01);
expectedForces[458] = Vec3( -5.8565457e+00, -5.1879987e+02, -7.2717213e+02);
expectedForces[459] = Vec3( -1.0514593e+02, -2.6844396e+02, 3.0849659e+02);
expectedForces[460] = Vec3( -1.2562153e+02, 6.5438031e+01, -2.3521687e+02);
expectedForces[461] = Vec3( 8.3330016e+02, -6.7961048e+02, -7.2442064e+02);
expectedForces[462] = Vec3( -1.3328298e+02, 1.6143544e+02, -3.2000493e+02);
expectedForces[463] = Vec3( -1.1035002e+02, -8.6040775e+01, 2.0953986e+02);
expectedForces[464] = Vec3( -2.7702219e+02, -1.2156319e+02, -3.8897654e+02);
expectedForces[465] = Vec3( 3.6277432e+02, -7.0422679e+02, -8.2487472e+02);
expectedForces[466] = Vec3( -2.3947587e+02, -4.3625964e+00, 4.8716989e+01);
expectedForces[467] = Vec3( -2.6210552e+02, 9.9730213e+01, -2.4465307e+02);
expectedForces[468] = Vec3( -4.1344138e+01, -3.8636310e+01, -1.0720610e+01);
expectedForces[469] = Vec3( 2.3928584e+01, -1.3030908e+01, -1.7631168e+01);
expectedForces[470] = Vec3( -1.1873594e+02, -3.3905287e+00, -8.4575994e+01);
expectedForces[471] = Vec3( 4.3384846e+02, -4.8660929e+02, -2.4015737e+02);
expectedForces[472] = Vec3( 3.8974922e+01, 2.4401913e+02, -1.2060132e+02);
expectedForces[473] = Vec3( -4.2239647e+02, -8.6924630e+01, 5.7884013e+02);
expectedForces[474] = Vec3( 1.7222431e+02, -1.9292167e+01, 4.4184770e+01);
expectedForces[475] = Vec3( -4.8871102e+01, 1.8185057e+02, -1.3144294e+02);
expectedForces[476] = Vec3( -1.1467881e+02, -1.8387284e+02, -2.6935761e+01);
expectedForces[477] = Vec3( 4.4415601e+02, -8.6415426e+02, -2.2765803e+02);
expectedForces[478] = Vec3( 2.0893474e+02, 1.3529112e+02, 2.4108004e+02);
expectedForces[479] = Vec3( -1.2802570e+01, -4.7089261e+00, -7.0024810e+00);
expectedForces[480] = Vec3( -1.0878354e+02, 4.5030357e+02, -3.9086153e+02);
expectedForces[481] = Vec3( -3.7659745e+01, -4.9295745e+01, -6.0028516e+01);
expectedForces[482] = Vec3( 1.8851809e+02, -1.6863914e+02, 1.2031505e+02);
expectedForces[483] = Vec3( 2.2040686e+02, -1.1953187e+03, 2.9106238e+02);
expectedForces[484] = Vec3( -1.1642847e+01, 5.6739977e+01, 3.7532413e+00);
expectedForces[485] = Vec3( 3.5013234e+00, 2.8236323e+01, -1.1738866e+01);
expectedForces[486] = Vec3( -2.0051506e+03, -5.3138994e+02, 4.0428126e+02);
expectedForces[487] = Vec3( 1.6887843e+02, 1.1687735e+02, -9.6232177e+01);
expectedForces[488] = Vec3( 2.5030722e+02, -3.6662537e+02, -5.8595505e+01);
expectedForces[489] = Vec3( -1.5924273e+01, -2.1761920e+02, -3.4885425e+01);
expectedForces[490] = Vec3( 1.0423157e+02, 4.0767827e+01, 1.4036192e+02);
expectedForces[491] = Vec3( 5.0090776e+02, -5.0455702e+01, -4.2524815e+02);
expectedForces[492] = Vec3( 3.8037844e+02, 5.7460724e+02, 2.1243310e+02);
expectedForces[493] = Vec3( -1.1487653e+02, 3.3550952e+01, -5.7050397e+01);
expectedForces[494] = Vec3( 1.8425697e+02, -2.7223857e+02, -2.9384020e+01);
expectedForces[495] = Vec3( -1.1115514e+02, -4.4519957e+02, -3.3628896e+02);
expectedForces[496] = Vec3( 3.8865823e+02, -2.1372852e+02, -7.8979988e+02);
expectedForces[497] = Vec3( -3.1740258e+02, 4.4824683e+02, -5.0382680e+02);
expectedForces[498] = Vec3( 1.5521684e+02, -1.5278429e+02, -1.8418006e+02);
expectedForces[499] = Vec3( -2.2213191e+01, 7.1015095e+00, 1.0308820e+01);
expectedForces[500] = Vec3( 3.0011560e+01, 2.4584541e+02, -5.3231694e+02);
expectedForces[501] = Vec3( -8.4865171e+02, -2.0279022e+02, -6.8435095e+02);
expectedForces[502] = Vec3( 7.0477549e+00, 2.7626774e+01, -1.6246047e+01);
expectedForces[503] = Vec3( -7.1309648e+01, -1.6054218e+02, -3.1621746e+01);
expectedForces[504] = Vec3( 3.6317856e+02, 1.9055487e+02, 3.9196046e+01);
expectedForces[505] = Vec3( 1.4643265e+02, -1.2295335e+03, -2.2268806e+01);
expectedForces[506] = Vec3( -3.6638240e+02, -6.5310612e+00, -6.8077013e+02);
expectedForces[507] = Vec3( 1.9107813e+02, -6.2176534e+02, 5.1826941e+02);
expectedForces[508] = Vec3( 1.7226933e+02, -3.8939126e+02, -7.4174355e+02);
expectedForces[509] = Vec3( 1.3541890e+02, 4.1350561e+02, -2.6155396e+02);
expectedForces[510] = Vec3( 1.6452609e+02, -4.1963597e+02, 1.6322800e+02);
expectedForces[511] = Vec3( 9.1248387e+01, -1.3380408e+01, -5.1326806e+02);
expectedForces[512] = Vec3( 1.2420564e+02, 8.9492432e+02, 2.8660661e+02);
expectedForces[513] = Vec3( 4.5609859e+02, 3.4252036e+01, -2.3830457e+02);
expectedForces[514] = Vec3( -8.8282131e+01, -1.4512876e+02, -4.5703642e+01);
expectedForces[515] = Vec3( -6.9194714e+01, 5.5053415e+02, -3.9527911e+02);
expectedForces[516] = Vec3( -1.5570798e+02, 4.1650792e-02, 3.0224667e+02);
expectedForces[517] = Vec3( 9.2007640e+01, 3.6378499e+02, -2.2069415e+01);
expectedForces[518] = Vec3( 2.7996922e+02, -2.0932322e+02, 6.2987796e+01);
expectedForces[519] = Vec3( -7.4985282e+01, 1.3508916e+02, 1.1453750e+02);
expectedForces[520] = Vec3( 1.2149786e+01, 4.2161047e+02, -2.9521571e+02);
expectedForces[521] = Vec3( 1.9419524e+01, -8.6619683e+01, -9.4040609e+01);
expectedForces[522] = Vec3( 3.5495800e+01, 6.4028894e+01, 1.2320699e+02);
expectedForces[523] = Vec3( -5.6501302e+02, -1.2497462e+02, 8.1633096e+02);
expectedForces[524] = Vec3( -3.1775230e+02, 1.6467221e+02, -4.8242287e+01);
expectedForces[525] = Vec3( -1.8325245e+02, -1.0751941e+02, 6.2172117e+02);
expectedForces[526] = Vec3( 1.8164299e+00, 8.0654784e-01, -1.4484741e+01);
expectedForces[527] = Vec3( 2.6686986e+00, 1.5933475e+01, -6.8843007e+01);
expectedForces[528] = Vec3( -1.3208642e+02, -1.2281791e+02, 7.8417959e+01);
expectedForces[529] = Vec3( -4.8078193e+01, -1.5140963e+02, 8.3605002e+01);
expectedForces[530] = Vec3( 8.5925332e+01, 1.9959621e+01, -5.9034655e+01);
expectedForces[531] = Vec3( -3.1311626e+00, -3.4009931e+01, -1.5895685e+02);
expectedForces[532] = Vec3( -9.9694666e+01, 1.0296874e+00, 1.0482739e+02);
expectedForces[533] = Vec3( 2.8954747e+02, 1.2018666e+02, 2.2155006e+02);
expectedForces[534] = Vec3( 3.2588176e+02, 3.6622498e+01, 3.5801460e+02);
expectedForces[535] = Vec3( -6.5985617e+01, -3.5501709e+02, 6.8149810e+01);
expectedForces[536] = Vec3( -4.7632753e+02, 2.7936656e+02, 1.5548558e+02);
expectedForces[537] = Vec3( 4.7724904e+02, 2.1647106e+02, 1.2003317e+02);
expectedForces[538] = Vec3( -1.6225405e+02, 1.4264998e+02, -1.0113321e+02);
expectedForces[539] = Vec3( -3.2540487e+01, -7.5643223e+01, 1.6054148e+01);
expectedForces[540] = Vec3( 4.3311991e+02, 5.8082595e+02, 1.9354276e+02);
expectedForces[541] = Vec3( -3.4924430e+02, -7.0056069e+01, 1.0274560e+02);
expectedForces[542] = Vec3( 1.9441645e+02, -2.0017354e+02, -2.3280717e+02);
expectedForces[543] = Vec3( -4.1530380e+01, -5.6394351e+02, 2.4472509e+02);
expectedForces[544] = Vec3( -1.6193396e+01, -8.0431396e+01, -2.9094018e+02);
expectedForces[545] = Vec3( -1.9414773e+01, 4.6180982e+01, 3.3123072e+01);
expectedForces[546] = Vec3( -3.9314039e+02, -3.9874866e+02, 4.5308571e+02);
expectedForces[547] = Vec3( -7.1897482e+01, -1.1940445e+02, -2.7405931e+02);
expectedForces[548] = Vec3( 3.0646396e+02, 6.1235747e+01, -1.5253270e+02);
expectedForces[549] = Vec3( -3.2480464e+02, 4.3056561e+02, 3.2532485e+01);
expectedForces[550] = Vec3( 1.2818655e+02, 7.4294994e-01, -5.7650521e+00);
expectedForces[551] = Vec3( -1.7481437e+02, -2.6203225e+02, -9.6793481e+01);
expectedForces[552] = Vec3( 1.9259110e+02, 3.0171883e+02, 5.2403235e+02);
expectedForces[553] = Vec3( -7.8132123e+01, -7.6569340e+00, -1.1140240e+02);
expectedForces[554] = Vec3( -5.2504673e+02, -4.3700574e+02, 4.3321261e+02);
expectedForces[555] = Vec3( -9.9785283e+02, 2.7139143e+02, -4.1723547e+02);
expectedForces[556] = Vec3( 2.7115933e+02, -8.7444541e+01, 1.0745103e+02);
expectedForces[557] = Vec3( 1.4348018e+02, 1.4013343e+02, -4.0305733e+02);
expectedForces[558] = Vec3( 4.9491010e+02, 4.3040089e+02, -3.5558583e+02);
expectedForces[559] = Vec3( -1.8510736e+02, 6.7129731e+01, -2.1324364e+02);
expectedForces[560] = Vec3( 8.4478090e+01, 4.0986269e+01, 4.1401094e+02);
expectedForces[561] = Vec3( 4.4188419e+01, -8.6520108e+02, 6.8555821e+02);
expectedForces[562] = Vec3( -4.5036974e+02, 2.2379481e+02, 6.2457971e+01);
expectedForces[563] = Vec3( 2.4325836e+02, 6.9725116e+01, 3.6266296e+01);
expectedForces[564] = Vec3( 1.5611925e+02, -2.4471023e+02, 4.7857332e+02);
expectedForces[565] = Vec3( -3.5692822e+02, -2.7248961e+02, -1.8165146e+02);
expectedForces[566] = Vec3( 4.3093388e+02, 1.6944839e+02, -4.4177741e+02);
expectedForces[567] = Vec3( 5.2118711e+02, -1.5252783e+02, -1.6964047e+02);
expectedForces[568] = Vec3( 1.3899083e+03, 3.8363654e+02, -6.4623177e+02);
expectedForces[569] = Vec3( -1.4984858e+02, 4.5097170e+01, -5.0257768e+01);
expectedForces[570] = Vec3( -8.1979709e+01, -4.1632909e+01, -5.1367825e+02);
expectedForces[571] = Vec3( -7.8645235e+00, 1.8105470e+01, 9.2902759e+01);
expectedForces[572] = Vec3( 1.2725548e+02, 1.3926229e+02, -4.3752260e+01);
expectedForces[573] = Vec3( -2.7817289e+01, -8.0900345e+01, -4.3178498e+02);
expectedForces[574] = Vec3( 2.2115263e+02, -7.8807799e+01, 8.8367391e+01);
expectedForces[575] = Vec3( -1.2756938e+02, 4.2170937e+02, -6.8418245e+01);
expectedForces[576] = Vec3( 8.8370341e+01, -1.4671130e+02, -5.6211071e+02);
expectedForces[577] = Vec3( 6.7701453e+02, 2.1228010e+02, 2.3047236e+02);
expectedForces[578] = Vec3( -1.2694819e+02, -7.2734890e+00, 1.1007893e+02);
expectedForces[579] = Vec3( -6.8945756e+02, 1.7359485e+02, -2.5607776e+02);
expectedForces[580] = Vec3( 6.7323923e+00, 3.1574487e+02, 5.9741152e+02);
expectedForces[581] = Vec3( 2.1214031e+02, -4.7565197e+01, -9.6896159e+01);
expectedForces[582] = Vec3( -3.4876562e+02, 5.8335489e+01, -1.7058451e+02);
expectedForces[583] = Vec3( -1.6516914e+02, -3.8913162e+02, 5.8832025e+02);
expectedForces[584] = Vec3( 4.7753612e+01, -6.6792213e+01, -4.6492749e+01);
expectedForces[585] = Vec3( -4.7166578e+02, 7.1811831e+02, 7.0620222e+02);
expectedForces[586] = Vec3( -3.0570577e+02, -1.7681907e+02, -2.1227370e+02);
expectedForces[587] = Vec3( 1.8122997e+02, -6.8318737e+01, -3.4853368e+02);
expectedForces[588] = Vec3( 7.5752093e+01, 3.9702196e+02, -9.0196404e+02);
expectedForces[589] = Vec3( 5.1185528e+02, -7.7747186e+02, -3.3969581e+02);
expectedForces[590] = Vec3( -3.1187606e+01, 5.9593198e+01, 7.7918649e+01);
expectedForces[591] = Vec3( 2.2741676e+02, 2.1705631e+02, 3.9920149e+02);
expectedForces[592] = Vec3( 7.0516894e+01, 3.3389665e+02, -6.8443760e+00);
expectedForces[593] = Vec3( -9.9645406e+02, 2.8574127e+02, -8.0946834e+02);
expectedForces[594] = Vec3( 1.0930460e+02, 1.5869363e+03, -4.0704089e+02);
expectedForces[595] = Vec3( -3.0341438e+02, -5.7494385e+00, 2.9655509e+02);
expectedForces[596] = Vec3( 8.7955203e+01, -7.6811348e+01, -6.9558652e+01);
expectedForces[597] = Vec3( -9.4378353e+01, 3.6253070e+02, 9.0703343e-01);
expectedForces[598] = Vec3( -4.7595525e+01, -6.9148379e+02, -4.6737971e+02);
expectedForces[599] = Vec3( 2.2339987e+02, -2.5503335e+02, 2.8552040e+02);
expectedForces[600] = Vec3( 1.0309072e+02, -2.1298204e+02, -4.3393283e+02);
expectedForces[601] = Vec3( -2.4581477e+02, 2.5126386e+02, -1.8679710e+02);
expectedForces[602] = Vec3( 7.7926618e+00, -2.4947558e+01, 1.5962011e+02);
expectedForces[603] = Vec3( 7.0099476e+02, 5.9496129e+01, 2.0314640e+02);
expectedForces[604] = Vec3( -5.2583810e+01, 3.1237489e+01, -4.0902937e+00);
expectedForces[605] = Vec3( -5.4435871e+01, -7.7056693e+01, -1.5137215e+01);
expectedForces[606] = Vec3( -7.8684074e+02, 8.1673860e+02, 5.0192222e+02);
expectedForces[607] = Vec3( 2.9859285e+02, 1.9661708e+02, -1.9940993e+02);
expectedForces[608] = Vec3( -9.9358476e-01, -3.4789219e+02, 1.7693106e+02);
expectedForces[609] = Vec3( 6.7880927e+02, 7.2768533e+01, 1.1973248e+03);
expectedForces[610] = Vec3( -1.2072838e+00, 1.1770157e+02, -8.6765918e+01);
expectedForces[611] = Vec3( -4.3236695e+02, -2.8583002e+02, 1.3459508e+02);
expectedForces[612] = Vec3( -6.1894609e+01, 4.4705141e+02, -2.3264215e+02);
expectedForces[613] = Vec3( -2.6948720e+01, -2.7688230e+01, 4.6300601e+01);
expectedForces[614] = Vec3( 4.3954815e+01, 6.1244278e+01, 1.0727211e+02);
expectedForces[615] = Vec3( -2.2049132e+02, -9.7233594e+01, 8.3807949e+01);
expectedForces[616] = Vec3( 2.8631226e+02, -1.3478640e+02, -5.0675977e+02);
expectedForces[617] = Vec3( -1.1458029e+01, 6.3762007e+01, -4.9643140e+01);
expectedForces[618] = Vec3( 7.7363305e+01, 1.1936816e+02, 3.9692323e+01);
expectedForces[619] = Vec3( -8.4199858e+01, 2.3567494e+02, 7.2885200e+01);
expectedForces[620] = Vec3( -7.4500104e+00, 3.5567340e+00, -2.2676267e+01);
expectedForces[621] = Vec3( -7.9200057e+02, 3.2245192e+01, 1.1829644e+01);
expectedForces[622] = Vec3( 3.9959336e+02, 2.2447865e+02, -3.1413233e+02);
expectedForces[623] = Vec3( 1.5810527e+02, -2.2341997e+02, 2.3388212e+02);
expectedForces[624] = Vec3( -2.9248657e+02, -1.0806250e+03, -6.1268035e+01);
expectedForces[625] = Vec3( 6.5061442e+02, 1.2244756e+02, -1.1976147e+02);
expectedForces[626] = Vec3( -1.7787710e+02, 3.7279354e+02, -3.7911745e+02);
expectedForces[627] = Vec3( 3.7145927e+02, -2.5203732e+02, -2.2889342e+02);
expectedForces[628] = Vec3( 1.9440281e+02, -2.3076142e+02, 7.2945279e+01);
expectedForces[629] = Vec3( -2.3603693e+02, -1.1987203e+02, -1.2000208e+02);
expectedForces[630] = Vec3( -8.4811726e+01, -6.4500846e+02, -5.1257210e+02);
expectedForces[631] = Vec3( -1.6183393e+01, 1.3980655e+01, -2.3189702e+00);
expectedForces[632] = Vec3( 1.3526098e+02, 1.3800365e+02, -9.4360476e+01);
expectedForces[633] = Vec3( 2.0983514e+01, 5.1156494e+02, -4.3526557e+01);
expectedForces[634] = Vec3( -2.8666500e+02, -5.8235691e+02, -8.7425194e+01);
expectedForces[635] = Vec3( -1.7183604e+02, 1.0002944e+01, 6.5855812e+02);
expectedForces[636] = Vec3( -2.1735465e+02, 9.4664675e+02, 8.9132890e+02);
expectedForces[637] = Vec3( 6.3759184e+01, -5.2436201e+02, 1.2455578e+02);
expectedForces[638] = Vec3( 3.2176621e+02, 1.8182348e+02, -4.4863340e+02);
expectedForces[639] = Vec3( -8.4308252e+02, -1.6268681e+02, 5.8113352e+02);
expectedForces[640] = Vec3( 6.1223389e+01, 3.6767423e+02, 5.9071999e+02);
expectedForces[641] = Vec3( 2.2546928e+02, -2.2022805e+02, 8.3027103e+01);
expectedForces[642] = Vec3( -4.0385190e+02, 2.0141033e+02, 2.7296512e+01);
expectedForces[643] = Vec3( 8.4204485e+01, -7.1102294e+01, 5.7642677e+01);
expectedForces[644] = Vec3( 6.1859901e+01, 1.4828523e+02, -2.6764016e+02);
expectedForces[645] = Vec3( -6.7249932e+02, -8.4613525e+01, -3.9792609e+02);
expectedForces[646] = Vec3( 9.9116485e+01, -3.7714583e+01, -5.3966332e+01);
expectedForces[647] = Vec3( 2.0868628e+02, 2.9747206e+02, 3.3931416e+02);
// tolerance is higher here due to interpolation used in setting tapering coefficients;
// if tapering turned off, then absolute difference < 2.0e-05
double tolerance = 5.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
// test sigma/epsilon rules for dispersion correction
if (includeVdwDispersionCorrection) {
std::vector<std::string> sigmaRules;
std::vector<std::string> epsilonRules;
std::vector<double> expectedEnergies;
sigmaRules.push_back("ARITHMETIC");
epsilonRules.push_back("ARITHMETIC");
expectedEnergies.push_back(6.2137988e+03);
sigmaRules.push_back("GEOMETRIC");
epsilonRules.push_back("GEOMETRIC");
expectedEnergies.push_back( 3.6358216e+03);
sigmaRules.push_back("CUBIC-MEAN");
epsilonRules.push_back("HARMONIC");
expectedEnergies.push_back(3.2774624e+03);
for (unsigned int ii = 0; ii < sigmaRules.size(); ii++) {
setupAndGetForcesEnergyVdwWater(sigmaRules[ii], epsilonRules[ii], cutoff, boxDimension, includeVdwDispersionCorrection, forces, energy);
testName = "testVdwWaterWithDispersionCorrection_" + sigmaRules[ii] + '_' + epsilonRules[ii];
ASSERT_EQUAL_TOL_MOD(expectedEnergies[ii], energy, tolerance, testName);
}
}
}
void testTriclinic() {
System system;
system.addParticle(1.0);
system.addParticle(1.0);
Vec3 a(3.1, 0, 0);
Vec3 b(0.4, 3.5, 0);
Vec3 c(-0.1, -0.5, 4.0);
system.setDefaultPeriodicBoxVectors(a, b, c);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
AmoebaVdwForce* vdw = new AmoebaVdwForce();
vdw->setUseDispersionCorrection(false);
vdw->addParticle(0, 0.5, 1.0, 0.0);
vdw->addParticle(1, 0.5, 1.0, 0.0);
vdw->setNonbondedMethod(AmoebaVdwForce::CutoffPeriodic);
const double cutoff = 1.5;
vdw->setCutoff(cutoff);
system.addForce(vdw);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
vector<Vec3> positions(2);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int iteration = 0; iteration < 50; iteration++) {
// Generate random positions for the two particles.
positions[0] = a*genrand_real2(sfmt) + b*genrand_real2(sfmt) + c*genrand_real2(sfmt);
positions[1] = a*genrand_real2(sfmt) + b*genrand_real2(sfmt) + c*genrand_real2(sfmt);
context.setPositions(positions);
// Loop over all possible periodic copies and find the nearest one.
Vec3 delta;
double distance2 = 100.0;
for (int i = -1; i < 2; i++)
for (int j = -1; j < 2; j++)
for (int k = -1; k < 2; k++) {
Vec3 d = positions[1]-positions[0]+a*i+b*j+c*k;
if (d.dot(d) < distance2) {
delta = d;
distance2 = d.dot(d);
}
}
double distance = sqrt(distance2);
// See if the energy is correct.
State state = context.getState(State::Energy);
if (distance >= cutoff) {
ASSERT_EQUAL(0.0, state.getPotentialEnergy());
}
else if (distance < 0.9*cutoff) {
const double energy = pow(1.07/(distance+0.07), 7.0)*(1.12/(pow(distance, 7.0)+0.12)-2);
ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), TOL);
}
}
}
void testCompareToCustom(AmoebaVdwForce::PotentialFunction potential) {
const int numParticles = 10;
const double cutoff = 1.0;
System system;
AmoebaVdwForce* vdw = new AmoebaVdwForce();
vdw->setNonbondedMethod(AmoebaVdwForce::CutoffPeriodic);
vdw->setCutoff(cutoff);
vdw->setPotentialFunction(potential);
vdw->setSigmaCombiningRule("ARITHMETIC");
vdw->setEpsilonCombiningRule("GEOMETRIC");
vdw->setUseDispersionCorrection(true);
system.addForce(vdw);
CustomNonbondedForce* custom;
if (potential == AmoebaVdwForce::LennardJones)
custom = new CustomNonbondedForce("4*eps*((sigma/r)^12-(sigma/r)^6); sigma=sigma1+sigma2; eps=sqrt(eps1*eps2)");
else
custom = new CustomNonbondedForce("eps*((1.07/(p+0.07))^7 * ((1.12/(p^7+0.12))-2)); p=r/sigma; sigma=sigma1+sigma2; eps=sqrt(eps1*eps2)");
custom->addPerParticleParameter("sigma");
custom->addPerParticleParameter("eps");
custom->setNonbondedMethod(CustomNonbondedForce::CutoffPeriodic);
custom->setCutoffDistance(cutoff);
custom->setUseLongRangeCorrection(true);
custom->setUseSwitchingFunction(true);
custom->setSwitchingDistance(0.9*cutoff);
custom->setForceGroup(1);
system.addForce(custom);
vector<Vec3> positions;
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; i++) {
system.addParticle(1.0);
if (i%2 == 0) {
vdw->addParticle(i, 0.2, 1.0, 0.0);
custom->addParticle({0.2, 1.0});
}
else {
vdw->addParticle(i, 0.25, 0.5, 0.0);
custom->addParticle({0.25, 0.5});
}
positions.push_back(2*Vec3(genrand_real2(sfmt), genrand_real2(sfmt), genrand_real2(sfmt)));
}
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
context.setPositions(positions);
State state1 = context.getState(State::Energy | State::Forces, true, 1);
State state2 = context.getState(State::Energy | State::Forces, true, 2);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-3);
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5);
}
void testParticleTypes() {
System system;
for (int i = 0; i < 4; i++)
system.addParticle(1.0);
AmoebaVdwForce* vdw = new AmoebaVdwForce();
system.addForce(vdw);
vdw->setPotentialFunction(AmoebaVdwForce::LennardJones);
vdw->setSigmaCombiningRule("ARITHMETIC");
vdw->setEpsilonCombiningRule("GEOMETRIC");
vdw->addParticle(0, 0, 1.0);
vdw->addParticle(1, 2, 1.0);
vdw->addParticle(2, 0, 1.0);
vdw->addParticle(3, 1, 1.0);
vdw->addParticleType(0.3, 1.0);
vdw->addParticleType(0.4, 1.1);
vdw->addParticleType(0.5, 1.2);
vdw->addTypePair(2, 0, 0.6, 1.5);
vector<Vec3> positions;
positions.push_back(Vec3(0, 0, 0));
positions.push_back(Vec3(1, 0, 0));
positions.push_back(Vec3(0, 1, 0));
positions.push_back(Vec3(1, 1, 0));
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
context.setPositions(positions);
State state = context.getState(State::Energy);
vector<double> r = {1.0, 1.0, sqrt(2.0), sqrt(2.0), 1.0, 1.0};
vector<double> sigma = {0.6, 0.3+0.3, 0.3+0.4, 0.6, 0.5+0.4, 0.3+0.4};
vector<double> epsilon = {1.5, sqrt(1.0*1.0), sqrt(1.0*1.1), 1.5, sqrt(1.1*1.2), sqrt(1.0*1.1)};
double expectedEnergy = 0;
for (int i = 0; i < 6; i++) {
double p = sigma[i]/r[i];
expectedEnergy += 4*epsilon[i]*(pow(p, 12) - pow(p, 6));
}
ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), 1e-5);
}
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaVdwForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", std::string(argv[1]));
testVdw();
// tests using two ammonia molecules
// test VDW w/ sigmaRule=CubicMean and epsilonRule=HHG
testVdwAmmoniaCubicMeanHhg();
// test VDW w/ sigmaRule=CubicMean and epsilonRule=HHG
testVdwAmmoniaCubicMeanWH();
// test VDW w/ sigmaRule=Arithmetic and epsilonRule=Arithmetic
testVdwAmmoniaArithmeticArithmetic();
// test VDW w/ sigmaRule=Geometric and epsilonRule=Geometric
testVdwAmmoniaGeometricGeometric();
// test VDW w/ sigmaRule=CubicMean and epsilonRule=Harmonic
testVdwAmmoniaCubicMeanHarmonic();
// test w/ cutoff=0.25 nm; single ixn between two particles (0 and 6); force nonzero on
// particle 4 due to reduction applied to NH
// the distance between 0 and 6 is ~ 0.235 so the ixn is in the tapered region
testVdwTaper();
// test PBC
testVdwPBC();
// tests based on box of water
int includeVdwDispersionCorrection = 0;
testVdwWater(includeVdwDispersionCorrection);
// includes tests for various combinations of sigma/epsilon rules
// when computing vdw dispersion correction
includeVdwDispersionCorrection = 1;
testVdwWater(includeVdwDispersionCorrection);
// test triclinic boxes
testTriclinic();
// Compare to an equivalent CustomNonbondedForce.
testCompareToCustom(AmoebaVdwForce::Buffered147);
testCompareToCustom(AmoebaVdwForce::LennardJones);
// Test specifying parameters by particle type.
testParticleTypes();
// Set lambda and the softcore power (n) to any values, while softcore alpha set to 0.
// The energy and forces are equal to scaling those from testVdwAmmoniaCubicMeanHhg by lambda^n;
int n = 5;
double alpha = 0.0;
double lambda = 0.9;
AmoebaVdwForce::AlchemicalMethod method = AmoebaVdwForce::Annihilate;
testVdwAlchemical(n, alpha, lambda, method);
// Test the Decouple alchemical method.
lambda = 0.5;
method = AmoebaVdwForce::Decouple;
testVdwAlchemical(n, alpha, lambda, method);
// Test alpha > 0.
// This requires lambda = 0, since the energy and forces are not simply scaled by lambda^n.
lambda = 0.0;
alpha = 0.7;
testVdwAlchemical(n, alpha, lambda, method);
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
plugins/amoeba/platforms/cuda/tests/TestCudaHippoNonbondedForce.cpp
View file @ 8e8923a7
...@@ -6,7 +6,7 @@ ...@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2019 Stanford University and the Authors. * * Portions copyright (c) 2021 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
...@@ -29,1545 +29,7 @@ ...@@ -29,1545 +29,7 @@
* USE OR OTHER DEALINGS IN THE SOFTWARE. * * USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
/** #include "CudaAmoebaTests.h"
* This tests the CUDA implementation of HippoNonbondedForce. #include "TestHippoNonbondedForce.h"
*/
#include "openmm/internal/AssertionUtilities.h" void runPlatformTests() {}
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
using namespace std;
extern "C" void registerAmoebaCudaKernelFactories();
double forceTol, energyTol, consistencyTol;
void buildWaterSystem(System& system, int numWaters, HippoNonbondedForce* hippo) {
system.addForce(hippo);
hippo->setExtrapolationCoefficients({0.042, 0.635, 0.414});
for (int mol = 0; mol < numWaters; mol++) {
system.addParticle(15.995);
system.addParticle(1.008);
system.addParticle(1.008);
double bohr = 0.52917720859;
double ds = 0.1*bohr;
double qs = 0.01*bohr*bohr/3.0;
double c6s = sqrt(4.184)*0.001;
double ps = sqrt(4.184*0.1);
hippo->addParticle(-0.38280, {0.0, 0.0, ds*0.05477}, {qs*0.69866, 0.0, 0.0, 0.0, qs*-0.60471, 0.0, 0.0, 0.0, qs*-0.09395}, 6.0,
10*4.7075, 4.184*1326.0, 10*40.0, c6s*18.7737, ps*2.7104, -2.4233, 10*4.3097,
0.001*0.795, HippoNonbondedForce::Bisector, 3*mol+1, 3*mol+2, -1);
hippo->addParticle(0.19140, {0.0, 0.0, ds*-0.20097}, {qs*0.03881, 0.0, 0.0, 0.0, qs*0.02214, 0.0, 0.0, 0.0, qs*-0.06095}, 1.0,
10*4.7909, 0.0, 10*3.5582, c6s*4.5670, ps*2.0037, -0.8086, 10*4.6450,
0.001*0.341, HippoNonbondedForce::ZThenX, 3*mol, 3*mol+2, -1);
hippo->addParticle(0.19140, {0.0, 0.0, ds*-0.20097}, {qs*0.03881, 0.0, 0.0, 0.0, qs*0.02214, 0.0, 0.0, 0.0, qs*-0.06095}, 1.0,
10*4.7909, 0.0, 10*3.5582, c6s*4.5670, ps*2.0037, -0.8086, 10*4.6450,
0.001*0.341, HippoNonbondedForce::ZThenX, 3*mol, 3*mol+1, -1);
hippo->addException(3*mol, 3*mol+1, 0.0, 0.0, 0.2, 0.0, 0.0, 0.0);
hippo->addException(3*mol, 3*mol+2, 0.0, 0.0, 0.2, 0.0, 0.0, 0.0);
hippo->addException(3*mol+1, 3*mol+2, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0);
}
}
void checkForceEnergyConsistency(Context& context) {
// Find the direction and magnitude of the force.
State state = context.getState(State::Positions | State::Forces | State::Energy);
int numParticles = context.getSystem().getNumParticles();
double norm = 0.0;
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
}
norm = std::sqrt(norm);
// Take a small step in the direction of the force and see whether the potential energy changes by the expected amount.
const double delta = 1e-3;
double step = 0.5*delta/norm;
vector<Vec3> positions2(numParticles), positions3(numParticles);
for (int i = 0; i < numParticles; ++i) {
Vec3 p = state.getPositions()[i];
Vec3 f = state.getForces()[i];
positions2[i] = p-f*step;
positions3[i] = p+f*step;
}
context.setPositions(positions2);
State state2 = context.getState(State::Energy);
context.setPositions(positions3);
State state3 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(state2.getPotentialEnergy()-state3.getPotentialEnergy(), norm*delta, consistencyTol)
}
void testWaterDimer() {
System system;
HippoNonbondedForce* hippo = new HippoNonbondedForce();
buildWaterSystem(system, 2, hippo);
VerletIntegrator integrator(0.001);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
vector<Vec3> positions = {
0.1*Vec3(1.505434, 0.0, -0.065656),
0.1*Vec3(0.553912, 0.0, 0.057710),
0.1*Vec3(1.907155, 0.0, 0.801980),
0.1*Vec3(-1.436029, 0.0, 0.060505),
0.1*Vec3(-1.781197, 0.772272, -0.388976),
0.1*Vec3(-1.781197, -0.772272, -0.388976)
};
context.setPositions(positions);
State state = context.getState(State::Energy | State::Forces);
// Compare the forces and energy to reference values computed with Tinker.
ASSERT_EQUAL_TOL(-18.393623712669680, state.getPotentialEnergy(), energyTol);
vector<Vec3> expectedForces = {
Vec3(-162.94090034728887, 0.0, 35.06615691195519),
Vec3(127.50063696213348, 0.0, -46.51857483822334),
Vec3(39.59601328153432, 0.0, 11.805509637931072),
Vec3(-73.52341534248339, 0.0, -92.08855312751808),
Vec3(34.68383272305204, -26.35219958830841, 45.867730707927564),
Vec3(34.68383272305204, 26.35219958830841, 45.867730707927564),
};
for (int i = 0; i < system.getNumParticles(); i++)
ASSERT_EQUAL_VEC(-expectedForces[i], state.getForces()[i], forceTol);
// Compare the permanent dipoles to reference values computed with Tinker.
vector<Vec3> expectedLabDipoles = {
Vec3(-1.3999971343167967e-3, 0.0, 2.5377493339976591e-3),
Vec3(-1.0546602554698980e-2, 0.0, 1.3673800193405874e-3),
Vec3(4.4683063920526751e-3, 0.0, 9.6506368469037353e-3),
Vec3(-1.7652415043849052e-3, 0.0, -2.2987140077655862e-3),
Vec3(-3.8321399176713630e-3, 8.5739534328208283e-3, -4.9902484654859164e-3),
Vec3(-3.8321399176713630e-3, -8.5739534328208283e-3, -4.9902484654859164e-3)
};
vector<Vec3> labDipoles;
hippo->getLabFramePermanentDipoles(context, labDipoles);
for (int i = 0; i < system.getNumParticles(); i++)
ASSERT_EQUAL_VEC(expectedLabDipoles[i], labDipoles[i], 1e-5);
// Compare the induced dipoles to reference values computed with Tinker.
vector<Vec3> expectedInducedDipoles = {
Vec3(-2.6946897397455059e-3, 0.0, 5.7283370317562626e-4),
Vec3(-3.4687164828218306e-3, 0.0, 2.3558084682622801e-4),
Vec3(-8.3759103839743578e-4, 0.0, -4.0453541836814088e-4),
Vec3(-4.7635598636156719e-3, 0.0, -6.2133742026147971e-4),
Vec3(-6.3777660942845697e-4, 5.2439508203868156e-4, -4.3219965383009991e-4),
Vec3(-6.3777660942845697e-4, -5.2439508203868156e-4, -4.3219965383009991e-4)
};
vector<Vec3> inducedDipoles;
hippo->getInducedDipoles(context, inducedDipoles);
for (int i = 0; i < system.getNumParticles(); i++)
ASSERT_EQUAL_VEC(expectedInducedDipoles[i], inducedDipoles[i], 1e-5);
// Check for consistency between forces and energy.
checkForceEnergyConsistency(context);
}
void testWaterBox() {
System system;
HippoNonbondedForce* hippo = new HippoNonbondedForce();
buildWaterSystem(system, 216, hippo);
system.setDefaultPeriodicBoxVectors(Vec3(1.8643, 0, 0), Vec3(0, 1.8643, 0), Vec3(0, 0, 1.8643));
hippo->setNonbondedMethod(HippoNonbondedForce::PME);
hippo->setCutoffDistance(0.7);
hippo->setSwitchingDistance(0.6);
hippo->setPMEParameters(3.85037, 24, 24, 24);
hippo->setDPMEParameters(3.85037, 20, 20, 20);
VerletIntegrator integrator(0.001);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
double alpha;
int nx, ny, nz;
hippo->getPMEParametersInContext(context, alpha, nx, ny, nz);
ASSERT_EQUAL_TOL(alpha, 3.85037, 1e-5);
ASSERT_EQUAL(24, nx);
ASSERT_EQUAL(24, ny);
ASSERT_EQUAL(24, nz);
hippo->getDPMEParametersInContext(context, alpha, nx, ny, nz);
ASSERT_EQUAL_TOL(alpha, 3.85037, 1e-5);
ASSERT_EQUAL(20, nx);
ASSERT_EQUAL(20, ny);
ASSERT_EQUAL(20, nz);
vector<Vec3> positions = {
Vec3(0.8679662000000001, 0.7087692, -0.0696862),
Vec3(0.7809455000000001, 0.6755792, -0.03822590000000001),
Vec3(0.8722232000000001, 0.6814243000000001, -0.1617561),
Vec3(-0.0117313, 0.8244446999999999, 0.6837616),
Vec3(0.021689200000000002, 0.7895445, 0.6050027),
Vec3(0.0444268, 0.7826013, 0.7530196),
Vec3(0.8379057, -0.0092611, 0.6814631000000001),
Vec3(0.9340423, 0.0098069, 0.6734062000000001),
Vec3(0.7939619000000001, 0.0573676, 0.6269838000000001),
Vec3(0.6589952000000001, 0.1844323, -0.6923167000000001),
Vec3(0.5885429000000001, 0.2402305, -0.6717934),
Vec3(0.6181533, 0.10627470000000001, -0.7273678000000001),
Vec3(0.7146600000000001, 0.5753582, 0.2331517),
Vec3(0.6368123, 0.6126035000000001, 0.2862678),
Vec3(0.7025018000000001, 0.6294645000000001, 0.15181960000000003),
Vec3(-0.24265810000000002, -0.8504195, -0.25048339999999997),
Vec3(-0.16920630000000003, -0.8368252, -0.3058292),
Vec3(-0.27932070000000003, -0.7602469000000001, -0.2403097),
Vec3(-0.8038375000000001, -0.3605589, 0.23036910000000002),
Vec3(-0.8113753000000001, -0.42481270000000004, 0.30184940000000005),
Vec3(-0.7619392, -0.2863004, 0.2709622),
Vec3(-0.1480631, 0.8244085000000001, -0.8272214999999999),
Vec3(-0.2090204, 0.8687978, -0.7676996),
Vec3(-0.0700878, 0.8823325000000001, -0.8322213),
Vec3(-0.37419620000000003, -0.277783, -0.2326319),
Vec3(-0.4620456, -0.2444778, -0.23905189999999998),
Vec3(-0.37289210000000006, -0.3160952, -0.1433101),
Vec3(-0.6467812000000001, -0.5265942, 0.0408263),
Vec3(-0.6585076000000001, -0.4796537, -0.0413008),
Vec3(-0.7021252, -0.4752640000000001, 0.10079579999999999),
Vec3(0.9273577, 0.5342431000000001, 0.405546),
Vec3(0.8645939, 0.54665, 0.4837640000000001),
Vec3(0.8741774, 0.5686149, 0.330282),
Vec3(0.183016, 0.42767310000000003, -0.6993499000000001),
Vec3(0.17032750000000002, 0.5223773, -0.6703852000000001),
Vec3(0.24081130000000003, 0.38534470000000004, -0.6383339000000001),
Vec3(0.1964382, 0.6832988000000001, 0.8373101000000001),
Vec3(0.24961350000000004, 0.7215781, 0.9056298),
Vec3(0.18112830000000002, 0.5905846, 0.8573539000000001),
Vec3(0.5405568, 0.43889940000000005, 0.7932737000000001),
Vec3(0.553738, 0.3438955, 0.7781311),
Vec3(0.47551560000000004, 0.4734908, 0.7290617),
Vec3(0.32299980000000006, 0.29284170000000004, -0.109065),
Vec3(0.39310900000000004, 0.3198265, -0.1702769),
Vec3(0.30044380000000004, 0.37089690000000003, -0.0493266),
Vec3(0.74624, 0.5262829, 0.613117),
Vec3(0.8025650000000001, 0.5588493, 0.688177),
Vec3(0.6935076, 0.4455766, 0.6325405000000001),
Vec3(-0.8864042, 0.7023845, -0.6659632000000001),
Vec3(-0.8370939000000001, 0.6372557, -0.7141895),
Vec3(-0.9489800000000002, 0.7315873, -0.7293125),
Vec3(-0.45262990000000003, 0.3549989, 0.8030031),
Vec3(-0.516977, 0.42241270000000003, 0.7731323),
Vec3(-0.42620959999999997, 0.3801892, 0.8884875),
Vec3(0.48232860000000005, -0.1386218, 0.40384640000000005),
Vec3(0.5493155, -0.0669965, 0.4013081),
Vec3(0.4187463, -0.1101832, 0.33384330000000006),
Vec3(-0.215115, -0.201706, -0.8593685000000001),
Vec3(-0.24757090000000004, -0.2320356, -0.7783564000000001),
Vec3(-0.2650484, -0.2434614, -0.9307384000000001),
Vec3(0.1944893, 0.49332260000000006, 0.049791),
Vec3(0.25532210000000005, 0.5263352, 0.1205303),
Vec3(0.2082534, 0.5590999, -0.020217100000000002),
Vec3(-0.6827006, -0.5285917000000001, -0.2371899),
Vec3(-0.7405873000000001, -0.6022738000000001, -0.2075913),
Vec3(-0.6398443, -0.5453726, -0.3235054),
Vec3(-0.8538047000000001, -0.7577917000000001, -0.1688532),
Vec3(-0.8075591, -0.844826, -0.15134550000000002),
Vec3(-0.9389507, -0.7836271, -0.20518350000000002),
Vec3(-0.6916556, -0.1100882, -0.5168782000000001),
Vec3(-0.6365888000000001, -0.1659366, -0.5746209999999999),
Vec3(-0.6538885, -0.024937400000000002, -0.5325993000000001),
Vec3(0.6330290000000001, -0.9323893000000001, -0.641663),
Vec3(0.7026026000000001, -0.9680578000000001, -0.7007727),
Vec3(0.6812488000000001, -0.8683594, -0.5925798999999999),
Vec3(-0.24243450000000002, -0.5918126, 0.2701855),
Vec3(-0.1613829, -0.5486394, 0.2503024),
Vec3(-0.31447970000000003, -0.5307275, 0.2618121),
Vec3(0.0637202, -0.6080457, 0.5849135000000001),
Vec3(0.08923120000000001, -0.6092342000000001, 0.4907709),
Vec3(-0.0339074, -0.5838972, 0.5853292),
Vec3(0.5199216, -0.22649180000000002, -0.0138343),
Vec3(0.5802838, -0.2788698, -0.06975360000000001),
Vec3(0.567034, -0.1679393, 0.0462296),
Vec3(0.0510145, 0.7629450000000001, 0.40545000000000003),
Vec3(-0.007113500000000001, 0.8146563000000001, 0.3452959),
Vec3(0.14649620000000002, 0.7740819000000001, 0.36691720000000005),
Vec3(0.3146724, 0.8895843, 0.6526257000000001),
Vec3(0.3506091, 0.8599906000000002, 0.7352942),
Vec3(0.21457290000000004, 0.8929622, 0.6682029),
Vec3(0.7308541000000001, -0.8339335000000001, -0.2471342),
Vec3(0.6562127000000001, -0.8180601, -0.30628030000000006),
Vec3(0.6993025, -0.8364954, -0.1531235),
Vec3(-0.7530792000000001, 0.1069683, 0.4989387),
Vec3(-0.7565406000000001, 0.19714220000000002, 0.4648636),
Vec3(-0.793825, 0.0433547, 0.43702660000000004),
Vec3(0.4452035000000001, 0.2700609, -0.5437815),
Vec3(0.46033260000000004, 0.3058652, -0.45515900000000004),
Vec3(0.43864530000000007, 0.1737004, -0.5180418999999999),
Vec3(0.8427922000000001, -0.8619286000000002, 0.17846910000000002),
Vec3(0.8340498000000001, -0.8005342000000001, 0.25362250000000003),
Vec3(0.849672, -0.9530562, 0.2174667),
Vec3(-0.8109456, 0.175383, -0.3096997),
Vec3(-0.7245287, 0.1827177, -0.27214170000000004),
Vec3(-0.8082178000000001, 0.1783171, -0.40593290000000004),
Vec3(0.27769330000000003, -0.5701955, 0.7748213),
Vec3(0.3287974, -0.5069688, 0.7233816000000001),
Vec3(0.19870410000000002, -0.5817355000000001, 0.7200131000000001),
Vec3(0.36351710000000004, -0.6953519, 0.5339628000000001),
Vec3(0.33538510000000005, -0.7592789, 0.6031367000000001),
Vec3(0.2875801, -0.6787975, 0.4740576),
Vec3(0.6888027000000001, -0.41690230000000006, -0.180019),
Vec3(0.7559735000000001, -0.4813701, -0.2004669),
Vec3(0.6603805, -0.3759237, -0.2626496),
Vec3(-0.4470837000000001, -0.41056400000000004, 0.3415362),
Vec3(-0.4991607, -0.3358538, 0.31409560000000003),
Vec3(-0.4791764, -0.43922140000000004, 0.42543870000000006),
Vec3(0.8282263000000001, -0.0462068, -0.2560579),
Vec3(0.8776769, -0.1293641, -0.23359450000000004),
Vec3(0.8760297, 0.038481600000000005, -0.2651128),
Vec3(0.4737236, 0.161643, 0.49011150000000003),
Vec3(0.3969692, 0.21683680000000002, 0.5152631000000001),
Vec3(0.5184651, 0.2148403, 0.4154746),
Vec3(-0.3497332, -0.5781436000000001, -0.22027130000000003),
Vec3(-0.4038857, -0.5773824000000001, -0.138168),
Vec3(-0.415297, -0.6012265000000001, -0.2829379),
Vec3(-0.2863989, -0.025933400000000002, -0.1857006),
Vec3(-0.2132201, -0.0027953, -0.1174211),
Vec3(-0.2873625, -0.12244250000000001, -0.18742530000000002),
Vec3(0.11383000000000001, 0.11331000000000001, -0.2085899),
Vec3(0.19655060000000002, 0.150352, -0.1725316),
Vec3(0.0420521, 0.15344400000000002, -0.1551356),
Vec3(-0.05613280000000001, 0.4590705, -0.2780017),
Vec3(-0.0061173, 0.39193560000000005, -0.32941280000000006),
Vec3(-0.0082763, 0.4733898, -0.19556020000000002),
Vec3(-0.6423002000000001, -0.17052040000000002, -0.2528225),
Vec3(-0.7233989000000001, -0.1949552, -0.1975418),
Vec3(-0.6678416, -0.1321413, -0.33512780000000003),
Vec3(-0.27721, 0.25522100000000003, -0.0672282),
Vec3(-0.29074890000000003, 0.34835520000000003, -0.0385605),
Vec3(-0.2977127, 0.2592348, -0.163582),
Vec3(0.6708678, -0.4852016, -0.837928),
Vec3(0.6593474, -0.5094964000000001, -0.7447187),
Vec3(0.6582524000000001, -0.5591596, -0.8966502000000001),
Vec3(-0.8497001, -0.0440284, 0.2803721),
Vec3(-0.8422350000000001, 0.0331961, 0.2183451),
Vec3(-0.9377295000000001, -0.07561600000000002, 0.2677026),
Vec3(0.2975383, -0.08949700000000001, 0.6060783000000001),
Vec3(0.2093991, -0.09957, 0.5670129),
Vec3(0.34588320000000006, -0.07592480000000001, 0.5263958),
Vec3(-0.6085023, -0.16296200000000002, 0.7970284000000001),
Vec3(-0.6685848000000001, -0.23918300000000003, 0.7820849000000001),
Vec3(-0.6177296000000001, -0.11905840000000001, 0.8835912000000001),
Vec3(-0.37635230000000003, -0.3356777, 0.8285436000000002),
Vec3(-0.46606500000000006, -0.3029414, 0.8406662000000001),
Vec3(-0.3411834, -0.31789470000000003, 0.7431180000000001),
Vec3(-0.110012, -0.0320162, 0.0375372),
Vec3(-0.0527013, -0.10121830000000001, 0.0128652),
Vec3(-0.0673226, 0.028855900000000004, 0.0934677),
Vec3(0.09102090000000002, -0.8271801999999999, 0.14114290000000002),
Vec3(0.0158544, -0.8759532000000001, 0.18708950000000002),
Vec3(0.0565924, -0.7546113000000001, 0.0944383),
Vec3(0.1554065, -0.6468033000000001, 0.3310872),
Vec3(0.1362455, -0.7162802, 0.27223400000000003),
Vec3(0.16162330000000003, -0.5622409, 0.28728539999999997),
Vec3(0.054312700000000005, -0.1388652, 0.4886094),
Vec3(0.011032, -0.0665826, 0.5311239),
Vec3(0.04203660000000001, -0.22163670000000002, 0.5267301),
Vec3(0.1100526, 0.10194900000000001, -0.9255318000000001),
Vec3(0.1460815, 0.0575286, -0.8484128000000001),
Vec3(0.0265613, 0.0594128, -0.9297750000000001),
Vec3(-0.18423480000000003, 0.2327827, -0.5355326),
Vec3(-0.1572941, 0.2573139, -0.6288125),
Vec3(-0.22166790000000003, 0.14399340000000002, -0.5361006),
Vec3(0.2452307, -0.2814686, -0.6448759000000001),
Vec3(0.2862295, -0.3091668, -0.5589336),
Vec3(0.29139200000000004, -0.3262923, -0.7181510000000001),
Vec3(-0.2207998, -0.31120070000000005, 0.5945795),
Vec3(-0.1262203, -0.31253390000000003, 0.6205467),
Vec3(-0.22282690000000002, -0.2421858, 0.5220629),
Vec3(0.5845471, 0.5020556, -0.6836491),
Vec3(0.5557986, 0.5913737, -0.6753889000000001),
Vec3(0.5089998, 0.4459153, -0.6661079000000001),
Vec3(-0.34216430000000003, 0.4865553, 0.0731755),
Vec3(-0.3965419, 0.44584520000000005, 0.1478214),
Vec3(-0.3973445, 0.49583380000000005, -0.004443),
Vec3(-0.23029500000000003, -0.2349717, 0.2112168),
Vec3(-0.25764380000000003, -0.1873492, 0.2873191),
Vec3(-0.1882868, -0.1715106, 0.15037820000000002),
Vec3(0.030588500000000005, 0.4878766, 0.3791182),
Vec3(0.0299338, 0.5855407, 0.40975780000000006),
Vec3(0.1169911, 0.4563497, 0.4030616),
Vec3(0.2925008, -0.36648450000000005, -0.36074500000000004),
Vec3(0.3015896, -0.39166180000000006, -0.2644267),
Vec3(0.2353923, -0.28894590000000003, -0.35182840000000004),
Vec3(0.1111505, -0.40702550000000004, -0.9085692999999999),
Vec3(0.20849050000000002, -0.4227348, -0.9180249),
Vec3(0.0897072, -0.49022180000000004, -0.8740523),
Vec3(-0.49929290000000004, -0.1974219, -0.7099668000000001),
Vec3(-0.5173269, -0.11863090000000001, -0.7673625000000001),
Vec3(-0.5070893, -0.2753273, -0.7658821),
Vec3(0.4730983, 0.147842, 0.0720986),
Vec3(0.4271686, 0.19882650000000002, 0.0034225),
Vec3(0.41174130000000003, 0.0788607, 0.10618179999999999),
Vec3(0.14215830000000002, -0.0176666, -0.6729105),
Vec3(0.121766, 0.0394331, -0.5978213),
Vec3(0.19484440000000003, -0.08779880000000001, -0.6400659000000001),
Vec3(-0.7093223000000001, -0.8541193, 0.4116187),
Vec3(-0.7074252000000001, -0.8047477000000001, 0.3242159),
Vec3(-0.6153142, -0.8537148000000001, 0.445555),
Vec3(0.838254, -0.6460958, 0.3765735),
Vec3(0.9258625, -0.6141972, 0.4060763),
Vec3(0.7637364, -0.621791, 0.44078520000000004),
Vec3(-0.4320241, 0.40371370000000006, 0.32970920000000004),
Vec3(-0.3750151, 0.4141786, 0.41054700000000005),
Vec3(-0.5172925, 0.4455578, 0.34889060000000005),
Vec3(0.5581877000000001, 0.1781994, 0.7505132),
Vec3(0.5017196, 0.1139584, 0.8120950000000001),
Vec3(0.5330781, 0.15912170000000003, 0.6595286),
Vec3(-0.0734443, 0.1125031, 0.48846660000000003),
Vec3(-0.0239224, 0.1540322, 0.41420700000000005),
Vec3(-0.0961628, 0.1783437, 0.5554548),
Vec3(0.6831005000000001, -0.924997, 0.4497165),
Vec3(0.6836746, -0.9068011, 0.5427145999999999),
Vec3(0.7668067000000001, -0.965251, 0.42499570000000003),
Vec3(0.2714055, -0.36775810000000003, 0.1962003),
Vec3(0.33334320000000006, -0.3851775, 0.266354),
Vec3(0.3095021, -0.3978526, 0.1102566),
Vec3(-0.1364034, -0.5762724, -0.5514747),
Vec3(-0.2238584, -0.5409106, -0.5314718),
Vec3(-0.0948185, -0.4908428, -0.5559580000000001),
Vec3(-0.36234350000000004, -0.8061229000000001, 0.1383141),
Vec3(-0.3132847, -0.7446722000000001, 0.18579060000000003),
Vec3(-0.4307943, -0.7546630000000001, 0.0933298),
Vec3(0.5717894, 0.6958376000000001, 0.4528556),
Vec3(0.5852657, 0.7879846, 0.434179),
Vec3(0.6443636, 0.6708413000000001, 0.5135144),
Vec3(0.8121415000000001, 0.8262619000000001, -0.8483986),
Vec3(0.8585190000000001, 0.8939651, -0.8974230000000001),
Vec3(0.7560207000000001, 0.7748539000000001, -0.9044644000000001),
Vec3(-0.5111889, -0.0352865, 0.5807903),
Vec3(-0.5940048, 0.0102298, 0.556963),
Vec3(-0.5349104, -0.101409, 0.6507582000000001),
Vec3(0.0327324, 0.2563438, 0.011325100000000001),
Vec3(-0.0633994, 0.25221360000000004, -0.0069385),
Vec3(0.0724331, 0.3482989, 0.016056400000000002),
Vec3(-0.6003367000000001, -0.7683112000000001, -0.8874252),
Vec3(-0.6987751000000001, -0.7912403000000001, -0.8892689000000001),
Vec3(-0.5699015000000001, -0.8504722, -0.8558813000000001),
Vec3(0.0789377, -0.6357883000000001, -0.7563043),
Vec3(-0.015110100000000001, -0.6341313000000001, -0.7440906),
Vec3(0.10908810000000001, -0.5879281, -0.6770796),
Vec3(0.5045666, 0.7219298000000001, -0.5151826),
Vec3(0.5598994, 0.7846492, -0.5618276),
Vec3(0.5480466, 0.6978976000000001, -0.4337211),
Vec3(0.1286092, 0.6990271, -0.6806004),
Vec3(0.048132900000000006, 0.7140371000000001, -0.7345224),
Vec3(0.1716012, 0.7791024000000001, -0.6762706),
Vec3(-0.31987830000000006, -0.9175883000000001, -0.6334156000000001),
Vec3(-0.30327210000000004, -0.8198157, -0.6198635000000001),
Vec3(-0.3084774, -0.9539992, -0.5434969),
Vec3(-0.2002554, -0.5668583, 0.5440781),
Vec3(-0.23474930000000002, -0.4756386, 0.5542471),
Vec3(-0.21330269999999998, -0.6049986, 0.4540349),
Vec3(0.6174952, -0.8574733000000001, 0.0210584),
Vec3(0.5358389, -0.8191902000000001, 0.0557392),
Vec3(0.6760918, -0.856171, 0.0943985),
Vec3(-0.627861, 0.6057339, 0.40423580000000003),
Vec3(-0.6169211, 0.6708022, 0.3383078),
Vec3(-0.7221766000000001, 0.5771239, 0.40322050000000004),
Vec3(0.0124733, -0.5816398, 0.0203961),
Vec3(0.0029974000000000003, -0.5049468, 0.07868710000000001),
Vec3(-0.0458026, -0.5646677000000001, -0.0555312),
Vec3(0.3839311, -0.0064469, 0.861972),
Vec3(0.35862530000000004, -0.0282978, 0.7705313),
Vec3(0.30799360000000003, 0.0282626, 0.9065559000000001),
Vec3(0.7375986000000001, -0.1368885, 0.4452411),
Vec3(0.8024931000000001, -0.0682735, 0.4768078),
Vec3(0.7477247, -0.1279372, 0.3493009),
Vec3(0.9209092000000001, -0.1611532, -0.6423337),
Vec3(0.9487648000000001, -0.2470973, -0.6800897),
Vec3(0.9998917, -0.1354277, -0.5866779000000001),
Vec3(-0.5314625000000001, -0.5613762000000001, 0.7941745),
Vec3(-0.5589748, -0.6389969, 0.8478078),
Vec3(-0.4444519, -0.5357513, 0.814946),
Vec3(-0.36558840000000004, 0.2941259, -0.3295211),
Vec3(-0.4418712, 0.25281630000000005, -0.3712668),
Vec3(-0.29375680000000004, 0.30250050000000006, -0.3971189),
Vec3(-0.8786626000000001, -0.31490900000000005, -0.16403790000000001),
Vec3(-0.8441651000000001, -0.4011755, -0.1901885),
Vec3(-0.9285717, -0.3276173, -0.08345350000000001),
Vec3(-0.7358188000000001, 0.8239942, -0.2093781),
Vec3(-0.7811518000000001, 0.7751233000000001, -0.2768278),
Vec3(-0.689243, 0.7625331000000001, -0.1541437),
Vec3(0.3770974, -0.0453172, -0.1931225),
Vec3(0.42457570000000006, -0.09662180000000001, -0.12861140000000001),
Vec3(0.3797803, 0.0441972, -0.15421800000000002),
Vec3(0.2205813, 0.40988939999999996, 0.8958738),
Vec3(0.3001973, 0.355544, 0.8746430000000001),
Vec3(0.2103639, 0.42436680000000004, 0.9940011000000001),
Vec3(-0.8723398, -0.8284874000000001, -0.8890692),
Vec3(-0.9298972, -0.7537539, -0.9239127),
Vec3(-0.8772683000000001, -0.8361037, -0.792594),
Vec3(-0.8908952, 0.0807167, -0.7785764000000001),
Vec3(-0.906123, -0.006191200000000001, -0.7422589),
Vec3(-0.9534219, 0.1030144, -0.8475490000000001),
Vec3(0.9182207, -0.3418263, -0.8430667000000001),
Vec3(0.9046738, -0.2558299, -0.8879898000000002),
Vec3(0.8390804, -0.39587340000000004, -0.8701949000000001),
Vec3(0.10031620000000002, 0.9279866999999999, -0.8313986),
Vec3(0.1167271, 1.0190392, -0.8070619000000001),
Vec3(0.18499620000000003, 0.8761188000000001, -0.8493178000000001),
Vec3(-0.1842572, 0.4893383, 0.8198130000000001),
Vec3(-0.246821, 0.5316242, 0.8833179),
Vec3(-0.1155294, 0.438941, 0.8716281000000001),
Vec3(-0.40050549999999996, -0.3953707, 0.040234700000000005),
Vec3(-0.36821480000000006, -0.3305443, 0.10587690000000001),
Vec3(-0.4738199, -0.44524340000000007, 0.0841144),
Vec3(0.35118150000000004, -0.7590537, -0.9004707000000001),
Vec3(0.3415066, -0.7281286, -0.8094635000000001),
Vec3(0.325155, -0.6835442, -0.9579171000000001),
Vec3(-0.7614136, -0.7773463, 0.1262079),
Vec3(-0.7489497, -0.6927033, 0.0753779),
Vec3(-0.8528840000000001, -0.8050689000000001, 0.11647099999999999),
Vec3(-0.5419143000000001, 0.706188, -0.5745275000000001),
Vec3(-0.4504905, 0.6840455000000001, -0.5750772000000001),
Vec3(-0.5895918, 0.6221393000000001, -0.5676189),
Vec3(-0.9017162000000001, 0.18887810000000002, 0.09378130000000001),
Vec3(-0.9868157000000001, 0.21150560000000002, 0.0623903),
Vec3(-0.8466599000000001, 0.1708818, 0.0191067),
Vec3(-0.8037596000000001, -0.5106016000000001, 0.47508020000000006),
Vec3(-0.7322228000000001, -0.5707104000000001, 0.5043673000000001),
Vec3(-0.8230169, -0.44810510000000003, 0.5475067),
Vec3(-0.43905459999999996, 0.16915020000000003, -0.7756245),
Vec3(-0.35588440000000005, 0.12649660000000001, -0.7996466),
Vec3(-0.41361210000000004, 0.2629917, -0.7760619000000001),
Vec3(-0.3975194, -0.6218233, -0.692733),
Vec3(-0.3085645, -0.6066352, -0.7325296),
Vec3(-0.46408150000000004, -0.6676349, -0.7524295000000001),
Vec3(0.8240648, 0.5082183, -0.8857912000000001),
Vec3(0.7453645, 0.5101728, -0.8259448000000001),
Vec3(0.8368223000000001, 0.4228825, -0.9227974),
Vec3(0.1598931, -0.18297960000000002, -0.0316752),
Vec3(0.1992252, -0.1475465, -0.11498150000000001),
Vec3(0.1726926, -0.2749881, -0.0397199),
Vec3(0.1433819, -0.13867020000000002, -0.3304673),
Vec3(0.1323094, -0.0486757, -0.306711),
Vec3(0.0623143, -0.18020160000000002, -0.3264828),
Vec3(0.3735991, 0.5554990000000001, 0.6219603),
Vec3(0.33209160000000004, 0.6265941, 0.6761937),
Vec3(0.4195666, 0.6053207, 0.5526652000000001),
Vec3(-0.6285976, -0.9228132000000001, -0.4460410000000001),
Vec3(-0.5683885000000001, -1.0005163, -0.47408700000000004),
Vec3(-0.6707036000000001, -0.9488426000000001, -0.36084380000000005),
Vec3(0.40362000000000003, -0.3378299, 0.6905724000000001),
Vec3(0.34574410000000005, -0.2618106, 0.6794504),
Vec3(0.4929409, -0.2991177, 0.6666963),
Vec3(0.0606517, 0.8561279000000002, -0.37824060000000004),
Vec3(0.049809900000000004, 0.9526035, -0.36992990000000003),
Vec3(0.1288545, 0.8500162, -0.4475972),
Vec3(-0.5666717, 0.8368298, -0.8299623),
Vec3(-0.49266610000000005, 0.7904359000000001, -0.8744783),
Vec3(-0.5742748, 0.8095703000000001, -0.7389592),
Vec3(-0.3344692, 0.7636718, 0.34758300000000003),
Vec3(-0.4140634000000001, 0.7105012, 0.32964720000000003),
Vec3(-0.33507970000000004, 0.7470949, 0.44333500000000003),
Vec3(-0.13221860000000002, 0.6638182, 0.0028906),
Vec3(-0.18950880000000003, 0.6054034, 0.0554933),
Vec3(-0.1928852, 0.7271511, -0.0442137),
Vec3(0.8793551000000002, 0.692545, 0.7841717),
Vec3(0.9639675000000001, 0.7325848, 0.785068),
Vec3(0.8776882000000001, 0.6398711, 0.8674035999999999),
Vec3(-0.6322101, 0.0607808, 0.11740990000000001),
Vec3(-0.5647986, 0.1150825, 0.15883480000000003),
Vec3(-0.5852992, -0.0060471, 0.066073),
Vec3(0.5685139, -0.35460460000000005, -0.41285489999999997),
Vec3(0.47279660000000007, -0.3473549, -0.4165755),
Vec3(0.6024761000000001, -0.2749532, -0.4610993),
Vec3(0.38219990000000004, 0.6538527000000001, 0.167803),
Vec3(0.3549684, 0.7331168, 0.1175762),
Vec3(0.3816423, 0.6788603000000001, 0.2602522),
Vec3(0.3892622, -0.7034239000000001, -0.6415978),
Vec3(0.4720509, -0.6539827, -0.6295004),
Vec3(0.32628100000000004, -0.6550918000000001, -0.589037),
Vec3(0.5454437000000001, 0.3881722, -0.2767521),
Vec3(0.5906266, 0.32404890000000003, -0.32722500000000004),
Vec3(0.6116652, 0.4657253, -0.2669082),
Vec3(-0.4179373, -0.8326009000000001, 0.43950050000000007),
Vec3(-0.3737878, -0.8754474999999999, 0.5134173),
Vec3(-0.39345840000000004, -0.882532, 0.3534465),
Vec3(0.7949488, -0.13534980000000002, 0.9244688000000001),
Vec3(0.7234465000000001, -0.1100736, 0.9869694000000001),
Vec3(0.8010855, -0.0754076, 0.8476271000000001),
Vec3(0.44986030000000005, -0.42192670000000004, 0.3963173),
Vec3(0.48952260000000003, -0.3311215, 0.4147093),
Vec3(0.48023710000000003, -0.48716980000000004, 0.4671292),
Vec3(-0.430725, 0.7384668, -0.28794620000000004),
Vec3(-0.3402854, 0.7237543, -0.3252031),
Vec3(-0.41432310000000006, 0.7834459, -0.2019767),
Vec3(0.28687520000000005, -0.041838900000000005, 0.19093400000000002),
Vec3(0.2544472, -0.0880398, 0.1179279),
Vec3(0.20828410000000003, -0.0227627, 0.24579640000000003),
Vec3(0.7961389, 0.1611971, 0.4525253),
Vec3(0.7498497000000001, 0.18331740000000002, 0.3728113),
Vec3(0.884188, 0.20509960000000002, 0.4576281),
Vec3(0.2692467, -0.45179460000000005, -0.0884665),
Vec3(0.17894350000000003, -0.48356170000000004, -0.0587396),
Vec3(0.3330887, -0.5126025000000001, -0.04746790000000001),
Vec3(0.0711797, 0.1680547, -0.4780435),
Vec3(0.08545960000000001, 0.15679110000000002, -0.3850059),
Vec3(-0.0187286, 0.1868256, -0.4936632000000001),
Vec3(0.45582000000000006, -0.0044434, -0.4673875),
Vec3(0.5376141, -0.0551202, -0.4913295),
Vec3(0.44096, -0.0197728, -0.37395550000000005),
Vec3(0.7109730000000001, 0.045347500000000006, -0.026884400000000003),
Vec3(0.6996444, 0.009859900000000001, -0.1119484),
Vec3(0.6343115, 0.1050849, -0.0110689),
Vec3(-0.2549577, -0.0200852, -0.4492507),
Vec3(-0.3199039, -0.0856439, -0.48887520000000007),
Vec3(-0.260512, -0.0151501, -0.3534),
Vec3(-0.8527353, 0.4524174000000001, -0.23474080000000003),
Vec3(-0.7662213000000001, 0.43424660000000004, -0.21048520000000004),
Vec3(-0.8794374, 0.36967930000000004, -0.279574),
Vec3(-0.28204310000000005, -0.07004780000000001, 0.4413266),
Vec3(-0.20883430000000003, -0.0069797, 0.45305210000000007),
Vec3(-0.3535913, -0.0413547, 0.5069151),
Vec3(0.6924598, -0.1285634, -0.4901833),
Vec3(0.7496477, -0.083151, -0.4206076000000001),
Vec3(0.7527035, -0.1446676, -0.5677236),
Vec3(-0.5353763, 0.6572088, 0.6734366),
Vec3(-0.4428432, 0.6663173, 0.6834862),
Vec3(-0.5603600000000001, 0.6385787, 0.5822425),
Vec3(0.7661597000000001, 0.2386104, 0.9175259000000001),
Vec3(0.7321694000000001, 0.2395921, 1.0055536),
Vec3(0.6959141, 0.21022, 0.8533079000000001),
Vec3(-0.349659, -0.3765912, -0.4994838),
Vec3(-0.36121810000000004, -0.3620689, -0.4036115),
Vec3(-0.4323649, -0.35278160000000003, -0.5463213),
Vec3(-0.9351953000000001, 0.8343146000000001, 0.3704719),
Vec3(-0.8465363, 0.8758592000000001, 0.3736785),
Vec3(-0.9159223000000001, 0.7399420000000001, 0.3880808),
Vec3(-0.0957571, -0.5174275, -0.21901700000000002),
Vec3(-0.19073450000000003, -0.5209294, -0.23031640000000003),
Vec3(-0.0758582, -0.4314608, -0.2636469),
Vec3(0.5048831, -0.7988284000000001, 0.25875149999999997),
Vec3(0.5870168, -0.8296198000000001, 0.30438160000000003),
Vec3(0.455197, -0.7498875, 0.32292800000000005),
Vec3(0.37056580000000006, 0.8368298, -0.8304931),
Vec3(0.38606070000000003, 0.9297256000000002, -0.8425405),
Vec3(0.3866516, 0.8146007000000002, -0.7371475000000001),
Vec3(-0.25351340000000006, 0.7116414, 0.6338590000000001),
Vec3(-0.19188840000000001, 0.7705593000000001, 0.6804078),
Vec3(-0.19752250000000002, 0.6330832000000001, 0.6121365000000001),
Vec3(-0.3440263, 0.7005018000000001, 0.9111704),
Vec3(-0.2633953, 0.7421761, 0.9465848),
Vec3(-0.3654896, 0.7513753000000001, 0.825647),
Vec3(0.6452501, -0.5478051, -0.5722874),
Vec3(0.7297698, -0.5914122, -0.5586895000000001),
Vec3(0.6253267, -0.4919338, -0.4937095),
Vec3(-0.6528475, 0.4497861000000001, -0.5573636),
Vec3(-0.625784, 0.46840560000000003, -0.4656222),
Vec3(-0.7247764000000001, 0.3931701, -0.5623068),
Vec3(-0.7310706, 0.8183648, 0.7852201000000001),
Vec3(-0.6552879, 0.7735013000000001, 0.7436342),
Vec3(-0.6877865000000001, 0.8451022, 0.8686616000000001),
Vec3(-0.1476441, -0.7867001, 0.7421787000000001),
Vec3(-0.0852398, -0.8570669000000001, 0.7084405),
Vec3(-0.136374, -0.7190554, 0.6737331000000001),
Vec3(0.5228019, -0.049587, -0.7592953),
Vec3(0.4737616, -0.053813900000000005, -0.6742036),
Vec3(0.4625354, -0.09013290000000002, -0.8269022),
Vec3(0.7566531000000001, -0.10067340000000001, 0.18082130000000002),
Vec3(0.7657411000000001, -0.1866188, 0.1428564),
Vec3(0.7358547, -0.0388051, 0.11399429999999999),
Vec3(0.18509240000000002, -0.5717449, -0.5035416),
Vec3(0.172104, -0.6227449, -0.4217213),
Vec3(0.2199319, -0.48563780000000006, -0.46928919999999996),
Vec3(-0.8904325000000001, 0.6791585000000001, -0.38428660000000003),
Vec3(-0.8690637000000001, 0.5952111999999999, -0.3490118),
Vec3(-0.8676001, 0.6844077000000001, -0.4770651),
Vec3(-0.3434304, 0.43971980000000005, -0.7863568000000001),
Vec3(-0.26347770000000004, 0.3892027, -0.7779256000000001),
Vec3(-0.34328470000000005, 0.5161485, -0.7310788),
Vec3(-0.7446738, 0.6124823, 0.0150068),
Vec3(-0.7404893000000001, 0.5207959, 0.0481504),
Vec3(-0.8405563000000001, 0.6215466000000001, -0.0024439),
Vec3(0.019533000000000002, -0.7307128, -0.3501714),
Vec3(-0.0240912, -0.6769004000000001, -0.42436550000000006),
Vec3(-0.019491500000000002, -0.6981989, -0.267986),
Vec3(0.7068819000000001, 0.9130323000000001, 0.7260588000000001),
Vec3(0.6559855, 0.8400987000000001, 0.7699406),
Vec3(0.7972497000000001, 0.8829223000000002, 0.7213747),
Vec3(-0.0185218, -0.319229, -0.6289346),
Vec3(0.0776651, -0.3073203, -0.6391948000000001),
Vec3(-0.0497426, -0.2964088, -0.7170893),
Vec3(-0.20736300000000002, 0.4369672, 0.5251074),
Vec3(-0.18686380000000002, 0.3811508, 0.6060261),
Vec3(-0.1253174, 0.4326708, 0.478168),
Vec3(-0.0855003, 0.30691080000000004, -0.7935226000000001),
Vec3(0.007575800000000001, 0.3132202, -0.7617253),
Vec3(-0.10098450000000002, 0.22074870000000002, -0.8320426),
Vec3(-0.6328833, 0.0064083000000000005, -0.8467228000000001),
Vec3(-0.7268416000000001, 0.0384648, -0.8383978000000001),
Vec3(-0.5825246000000001, 0.09193040000000001, -0.8320175000000001),
Vec3(-0.8276352, -0.8809851000000001, -0.634491),
Vec3(-0.7541457, -0.8792368, -0.5688031),
Vec3(-0.8510208000000001, -0.9731116000000001, -0.6353248),
Vec3(0.0463654, 0.28267760000000003, 0.7018388),
Vec3(0.08753240000000001, 0.3588447, 0.7482107),
Vec3(0.0770257, 0.2126646, 0.758365),
Vec3(0.0478371, -0.3407198, 0.6910039000000001),
Vec3(0.0585298, -0.299675, 0.7756467),
Vec3(0.055653100000000004, -0.4390636, 0.7183527000000001),
Vec3(-0.16895590000000002, 0.7002511, -0.33035610000000004),
Vec3(-0.10091520000000001, 0.7635432, -0.3553133),
Vec3(-0.1333699, 0.6195680000000001, -0.2919485),
Vec3(0.9000097, -0.6227871, 0.8137681000000001),
Vec3(0.9373858, -0.6821152, 0.7497417000000001),
Vec3(0.8024020000000001, -0.6011019000000001, 0.8033727000000002),
Vec3(0.1272378, 0.1954065, 0.3058033),
Vec3(0.1260842, 0.2615112, 0.2341207),
Vec3(0.1890312, 0.2223439, 0.37329340000000005),
Vec3(0.4139066, -0.3527427, -0.9022608999999999),
Vec3(0.4070028, -0.34991170000000005, -0.9985525000000002),
Vec3(0.4960292, -0.39423640000000004, -0.8778433),
Vec3(0.7176276, 0.2178662, -0.407594),
Vec3(0.6995275000000001, 0.1684022, -0.48732230000000004),
Vec3(0.7621313000000001, 0.2984315, -0.43939940000000005),
Vec3(-0.0034836, -0.3929919, 0.21480950000000001),
Vec3(0.08380030000000001, -0.3513346, 0.22596630000000004),
Vec3(-0.0654999, -0.32885810000000004, 0.2426748),
Vec3(-0.8701616, 0.27952370000000004, -0.5700842),
Vec3(-0.8848959000000001, 0.2145603, -0.6420186000000001),
Vec3(-0.9464654, 0.3362988, -0.5610379),
Vec3(0.28044440000000004, 0.8909551000000001, -0.5635389000000001),
Vec3(0.3063615, 0.9805993000000002, -0.5770957),
Vec3(0.3512196, 0.8486179, -0.5165468),
Vec3(0.3236002, 0.8357402, 0.36366390000000004),
Vec3(0.34508540000000004, 0.9071799, 0.3073263),
Vec3(0.3476445, 0.8586691000000001, 0.4607935000000001),
Vec3(0.5628532, 0.7185941, 0.8510937000000001),
Vec3(0.5467837000000001, 0.6318153, 0.8138885),
Vec3(0.4964153, 0.7477925000000001, 0.9150467000000001),
Vec3(-0.3767261, 0.12603899999999998, 0.2017681),
Vec3(-0.37077340000000003, 0.20195200000000002, 0.2565591),
Vec3(-0.33646020000000004, 0.1609935, 0.1212351),
Vec3(0.8228917, -0.34417610000000004, 0.0850139),
Vec3(0.9022130000000002, -0.3709208, 0.1334881),
Vec3(0.7553662000000001, -0.3976731, 0.1276651),
Vec3(-0.3004292, 0.1345869, 0.7236734),
Vec3(-0.3715311, 0.0724731, 0.6912689000000001),
Vec3(-0.3525684, 0.21119010000000002, 0.7538936),
Vec3(0.49014230000000003, -0.5547141, -0.0119795),
Vec3(0.532755, -0.5560969, 0.076977),
Vec3(0.5447642, -0.49307520000000005, -0.0617088),
Vec3(-0.33062100000000005, 0.8469477, -0.04950570000000001),
Vec3(-0.2836855, 0.9122642000000001, -0.1080706),
Vec3(-0.3311215, 0.8916887, 0.0353875),
Vec3(-0.6572180000000001, 0.3018421, -0.026207900000000003),
Vec3(-0.6711444000000001, 0.26599560000000005, 0.060646000000000005),
Vec3(-0.6040782, 0.2473886, -0.0843542),
Vec3(-0.5429147000000001, -0.5967833, 0.5177682),
Vec3(-0.4896648, -0.6608203, 0.46925340000000004),
Vec3(-0.5386594, -0.6130690000000001, 0.6117931),
Vec3(0.6054430000000001, 0.7035601, 0.0031519),
Vec3(0.5939348, 0.7951184, -0.014109400000000001),
Vec3(0.5390949, 0.6866654, 0.0702638),
Vec3(-0.08902290000000002, -0.2615376, -0.3621726),
Vec3(-0.1695442, -0.2097314, -0.35379760000000005),
Vec3(-0.0895128, -0.2637531, -0.4561712),
Vec3(-0.5446979, 0.0994907, -0.21067140000000004),
Vec3(-0.4494883, 0.09979120000000001, -0.1881595),
Vec3(-0.5759736000000001, 0.009419900000000002, -0.1919247),
Vec3(-0.7517688, -0.40783400000000003, 0.7202707),
Vec3(-0.8242348, -0.4324693, 0.7729813000000001),
Vec3(-0.6924399000000001, -0.48174530000000004, 0.726943),
Vec3(-0.1134884, 0.8628488000000001, 0.20810689999999998),
Vec3(-0.1962897, 0.8634713, 0.2554947),
Vec3(-0.1119731, 0.7882422, 0.15160030000000002),
Vec3(-0.6288317000000001, 0.8011683, 0.20221290000000003),
Vec3(-0.6404647, 0.8858198, 0.1546109),
Vec3(-0.6669138000000001, 0.7315199, 0.14826140000000002),
Vec3(-0.6766934, -0.4026505, -0.8306645),
Vec3(-0.6542552, -0.4855702, -0.8828363),
Vec3(-0.7743726, -0.3954163, -0.8170031),
Vec3(0.6895244, 0.7052113000000001, -0.30312890000000003),
Vec3(0.7810039, 0.7265357, -0.3330751),
Vec3(0.6666757, 0.7541675, -0.22021780000000002),
Vec3(0.800326, 0.4735929, -0.5168656),
Vec3(0.7233375, 0.4730204, -0.5685772),
Vec3(0.8406708, 0.562958, -0.5300038),
Vec3(-0.523016, -0.6461196, -0.4390836),
Vec3(-0.5701558999999999, -0.7313756, -0.4377348),
Vec3(-0.48555450000000006, -0.632797, -0.5273443999999999),
Vec3(-0.3803496, -0.9221115, 0.7305476),
Vec3(-0.2934288, -0.8877999000000001, 0.7425047),
Vec3(-0.4416066, -0.8566250000000001, 0.7573191),
Vec3(-0.5990438, -0.1574415, 0.30725210000000003),
Vec3(-0.5805447, -0.11192930000000001, 0.39337310000000003),
Vec3(-0.6651651000000001, -0.0947206, 0.2634773),
Vec3(0.11554510000000001, 0.7138377, -0.11783170000000001),
Vec3(0.0330359, 0.7363227000000001, -0.0724568),
Vec3(0.10551450000000001, 0.7478676000000001, -0.2100793),
Vec3(-0.5886817, 0.5150957, -0.2997276),
Vec3(-0.5191777000000001, 0.4556623, -0.2611465),
Vec3(-0.5401622, 0.6003350000000001, -0.3064194),
Vec3(0.2539927, 0.3387568, 0.49761800000000006),
Vec3(0.1760904, 0.3182324, 0.5589217),
Vec3(0.2841539, 0.4315465, 0.5278853),
Vec3(0.8331859, -0.7344673, -0.5188191),
Vec3(0.8424401, -0.7586778000000001, -0.4198621),
Vec3(0.8911675000000001, -0.7764424000000001, -0.5823267000000001),
Vec3(-0.5774081, 0.1315144, -0.5304553000000001),
Vec3(-0.5222992, 0.1580336, -0.6077077000000001),
Vec3(-0.6219878, 0.21784409999999998, -0.509336),
Vec3(0.6340084, -0.49260640000000006, 0.2149626),
Vec3(0.5639784, -0.4766017, 0.2829591),
Vec3(0.6883511000000001, -0.5598794, 0.256282),
Vec3(-0.2722394, 0.6614441000000001, -0.5843805),
Vec3(-0.23324140000000002, 0.7251953000000001, -0.6403722000000001),
Vec3(-0.2221682, 0.6596615, -0.5034993),
Vec3(-0.1813152, 0.07128240000000001, -0.9048176),
Vec3(-0.17639210000000002, -0.0271744, -0.8916841),
Vec3(-0.20977960000000004, 0.08605000000000002, -0.9970314),
Vec3(0.6146244000000001, -0.6879929, 0.8376712),
Vec3(0.5324465, -0.7183905, 0.8841506000000001),
Vec3(0.6642264, -0.7749945, 0.8201756),
Vec3(0.2887544, 0.8612615, 0.0453821),
Vec3(0.2452117, 0.8047637000000001, -0.0251289),
Vec3(0.2348751, 0.9285636, 0.08956420000000001),
Vec3(-0.8475558, -0.8180718000000001, 0.6501232),
Vec3(-0.803431, -0.8945692, 0.6891221000000001),
Vec3(-0.8173606, -0.8179435, 0.5569319),
Vec3(0.6714205, -0.2947903, 0.6551671),
Vec3(0.7143284000000001, -0.2459194, 0.7270891),
Vec3(0.7212365000000001, -0.2637046, 0.5791018),
Vec3(0.6445003, -0.5462306, 0.5577966),
Vec3(0.6730099, -0.4696457, 0.6073312),
Vec3(0.6099428, -0.6099736, 0.6222859000000001),
Vec3(-0.1818761, -0.6080111, -0.880542),
Vec3(-0.1644534, -0.6777931, -0.9477669000000001),
Vec3(-0.2078582, -0.5258591, -0.9215838000000001),
Vec3(0.6037377, 0.2950576, 0.2863541),
Vec3(0.6409766000000001, 0.3757001, 0.2570754),
Vec3(0.5577033, 0.2617474, 0.20905870000000004),
Vec3(-0.7731645, 0.33376680000000003, 0.3301121),
Vec3(-0.8345957, 0.40272220000000003, 0.3589257),
Vec3(-0.8130328000000001, 0.28452380000000005, 0.2577949)
};
context.setPositions(positions);
State state = context.getState(State::Energy | State::Forces);
// Compare the forces and energy to reference values computed with Tinker.
ASSERT_EQUAL_TOL(-8689.0456938244151, state.getPotentialEnergy(), energyTol);
vector<Vec3> expectedForces = {
Vec3(-335.0172933029931, 22.266752620867532, -311.0298423949193),
Vec3(125.33189469021171, -48.64909489077264, 173.68519722812303),
Vec3(-68.82118100602865, 201.02869856438417, -111.6897919454047),
Vec3(-61.153379096776426, -616.9805120862311, -185.54939132041835),
Vec3(-36.81384802661533, 127.429744136704, 389.96946400173465),
Vec3(-149.5327745486792, 304.0904995695656, -167.18743050384256),
Vec3(-5.774742682153585, 373.60988946029994, -361.47500169984926),
Vec3(-181.40211600742782, -247.91603688859874, 134.01205148261855),
Vec3(21.198833848005762, -339.8691795138551, 45.802133678195986),
Vec3(-572.6283376708045, -212.1053261376012, 252.67837117733575),
Vec3(217.70654441990092, 196.93954185286114, -214.91066333815215),
Vec3(301.133383969155, 213.93807850760453, 28.9133028668968),
Vec3(-299.08443712963157, 434.0122811695415, 0.013121440693021303),
Vec3(59.52664104608579, -247.94912563119672, -230.14506152824993),
Vec3(90.95139727044368, -62.875870942678866, -7.637291617312463),
Vec3(88.67134147030124, 257.7041314274848, -28.532734429050475),
Vec3(-70.26814245017862, -105.14173766805607, -18.25952793194643),
Vec3(-70.28148862947461, -261.8105030692827, 28.87470048624826),
Vec3(209.77702595833722, 416.2567365924144, 632.57753195419),
Vec3(-190.08312952734263, -18.294772882839077, -505.8441797104047),
Vec3(-179.7429255793455, -92.01351813231925, -160.07155590063837),
Vec3(-26.02384439787512, 330.90933534519417, -140.8958215021164),
Vec3(109.63698884057686, -571.6693436875398, -139.96868562036477),
Vec3(-137.30575212422485, -18.590762562776803, 26.55457387413793),
Vec3(-470.7904899631753, -245.44713111184723, 266.2903954223516),
Vec3(472.8083986505288, -89.0282869998406, -203.89855802595156),
Vec3(320.6697244615793, 384.48206499977783, -301.7069190335516),
Vec3(-52.803387093321916, 371.49950630788226, -134.22826294908592),
Vec3(36.99526542998541, -48.845037544586425, 191.51299040052936),
Vec3(128.42355577787023, -408.4164655600154, -173.3124425056217),
Vec3(-878.269059321722, -405.611635336188, 58.17112139996775),
Vec3(311.21777122108915, 348.87955985753723, -41.081660659626756),
Vec3(616.7791174948256, 246.05437434041508, 135.81742400623813),
Vec3(103.45047101349174, 200.32520291949814, 272.8589209780621),
Vec3(-9.490187025589702, -290.6683465976385, -73.40438173785563),
Vec3(-55.4759120118965, 162.87656847420035, -230.05485334711796),
Vec3(109.52717578132189, -336.2359129283262, 497.0416460397142),
Vec3(-75.0006907250051, 202.17953028474363, -292.48773052352334),
Vec3(-262.4420239324133, 234.94106079413922, -125.27331602906199),
Vec3(-14.202580814281575, -262.83218804797286, -229.84220570272163),
Vec3(212.05109735217303, 99.3513392917139, -63.47217888422316),
Vec3(69.01293955243082, 367.7778083972, 163.89342426801701),
Vec3(-147.74894232097182, 622.1821269496787, 90.0489458605032),
Vec3(-296.7521624967717, -446.6548799522563, 184.76666740616145),
Vec3(213.50832760333225, -163.1447531897083, -133.1253079707448),
Vec3(-263.12394827367666, -272.8332624893659, 627.1233508940367),
Vec3(130.22756305721452, -174.11906923075196, -141.92061497589265),
Vec3(29.750796355350722, -46.36135673544522, -249.62285120478313),
Vec3(-9.13445457731486, -104.19390094140452, -664.7908266736111),
Vec3(-6.098628627937129, 75.3690598663586, 214.20148433669854),
Vec3(93.85773518954444, 70.31730678831572, 419.69479715633724),
Vec3(153.08875466165682, 481.7270969394399, 57.00333898487111),
Vec3(-40.77543925453837, -220.28139776477002, -1.1259274322172284),
Vec3(-4.0235594287871335, -383.61042422379546, -71.23508976663497),
Vec3(418.0952203126167, 258.72039518106965, -47.349109649340804),
Vec3(0.04695838952295269, 74.96915961237585, -51.56319329013884),
Vec3(29.043347800433725, -121.56146857432789, 448.008737586852),
Vec3(-635.3406965422951, -130.49158863352883, -16.637291453440223),
Vec3(357.06426206105454, -79.87073091942342, -79.98429428457332),
Vec3(259.79092998995526, 176.66734932402687, -68.32489685158053),
Vec3(41.586627904206296, 911.714192439227, 348.02477261221054),
Vec3(-160.06817726684196, -346.7078180859659, 70.76436888328635),
Vec3(234.35149116384792, -460.58513477969444, -73.426128633765),
Vec3(157.4675603840564, -424.1782014191973, -372.6497703158724),
Vec3(119.26625771982772, 531.6272342992715, 112.81649088166586),
Vec3(-34.07274116756812, 110.6794010683938, 210.08473261060942),
Vec3(-198.40995599088754, -570.8909011764729, 115.21000416227702),
Vec3(51.41637305126889, 346.8967211007784, 46.042161875197216),
Vec3(143.69207010587456, 232.12347501298257, -111.85121609580156),
Vec3(587.8256947940419, 167.03440041641014, -344.5262841142951),
Vec3(-294.0302209549635, -102.8160127286171, 278.0538118178713),
Vec3(-155.3754267902171, -109.36554731955172, 119.48308135091925),
Vec3(334.73319863236054, 377.32048036240354, -77.85868301095428),
Vec3(-227.14891011932315, -91.8088898622582, 287.0865066368314),
Vec3(-203.96567623951984, -185.40142586146987, -38.135012396093074),
Vec3(-20.4293898817084, 592.6694193025131, -22.971076219709346),
Vec3(-115.34910930011313, -232.3372229865608, 196.22480672888415),
Vec3(68.25750021108932, -475.02332746194145, -164.93581903944687),
Vec3(-333.7383046001966, 132.27112439169812, -761.0324474778728),
Vec3(216.86879805383205, 53.879327754001224, 149.678361921911),
Vec3(147.69195577766362, -257.43256468417815, 562.7838289823908),
Vec3(381.03219261827206, -306.7234704626524, 223.53742098150207),
Vec3(-303.05669134128937, 47.5927486894213, -37.253967643358976),
Vec3(-65.56006757720597, 57.30446123065876, -99.92542301755618),
Vec3(16.45016285279712, 176.9512834170706, -749.5247703975105),
Vec3(8.8502897582912, 134.11245318402337, 256.66351522740337),
Vec3(-172.84287762857088, -320.6199115936171, 55.79038894807629),
Vec3(-164.2330289485781, -76.7611788656553, 310.152391940976),
Vec3(-2.2175942260194152, -78.54632557153865, -80.75861093555594),
Vec3(98.54858566877967, -12.069149082363449, -137.1999706358292),
Vec3(-484.3780436682154, -19.13689509690661, 310.75160467834843),
Vec3(171.0767536821465, -34.60959395997303, -115.3288869482195),
Vec3(304.9942121214169, -98.24199876126227, -359.2513692773626),
Vec3(-46.917816002077096, 342.99848016254066, -710.7609279934222),
Vec3(-255.7733125462255, -130.61213124346506, 333.6902423638203),
Vec3(130.3665876050882, 72.45464900777448, 407.67413132012115),
Vec3(362.6959350832374, -625.6289663832105, 534.8145739471075),
Vec3(109.9449670148772, 34.02485255261072, -29.333173337415655),
Vec3(10.609296002267028, 319.0453059680116, -209.23668662392288),
Vec3(489.92703773110577, -90.97242966996552, 470.6492704242861),
Vec3(-148.6591729184633, -262.71858457289375, -401.94526102641487),
Vec3(-282.1158812260683, 19.459896854715428, -211.49662848026315),
Vec3(368.7383546475742, -20.484173872570658, -219.36806133763213),
Vec3(-270.8205798617515, 311.9392165851896, 27.643007573580448),
Vec3(140.56187148787137, -87.90210361076366, 151.4747821114451),
Vec3(-60.16866721698693, 302.97054215665713, -819.4553589015721),
Vec3(35.79598871589246, -122.39126281358682, 210.26426229337034),
Vec3(-66.10611807867937, 157.5398290851135, 448.861116021134),
Vec3(-498.3505587804024, 32.47643839609101, 501.6056415549782),
Vec3(21.42926264054984, 35.45731305548093, -32.13558813571573),
Vec3(176.69598167411476, -8.818539210212053, 82.33055000489443),
Vec3(311.69676437401915, -180.34661299766054, -374.47482858089404),
Vec3(-55.6362284394929, -23.143898952474096, 0.6568904901292746),
Vec3(97.0788452798702, 279.8982155045794, 202.65171870217557),
Vec3(-378.30748347232014, 127.61358171776939, 290.9515219066664),
Vec3(197.2613702769855, -292.04013928277976, -142.4748620807829),
Vec3(282.63019847216043, 122.84174235642894, 20.537956693491076),
Vec3(357.0756608486188, 80.38597643570732, 293.7034380840931),
Vec3(-206.42247820888818, 234.27232340296675, -90.7074846249461),
Vec3(-307.70713998461395, -196.037137219103, 27.15152638460597),
Vec3(-64.97305840292616, 432.6702312462856, -377.1701790062745),
Vec3(192.39934479522014, -209.42186728613302, 321.17117572988707),
Vec3(-34.070401388556284, -242.92310385438617, -161.37927007292356),
Vec3(-210.06535904776248, 475.94338248099257, 39.573057705113),
Vec3(196.6392201325647, -178.23021411913012, -52.06018603864398),
Vec3(366.96563306664547, -75.50449018422802, 234.11118983874277),
Vec3(-87.45285537955262, -292.1388809885602, 125.9245047297564),
Vec3(-2.6097614349141502, 61.38814525645277, -238.2875371484905),
Vec3(224.299624134995, 129.03756654996485, -209.3802240227379),
Vec3(130.06059150251497, 383.3327075111684, 747.1711009467334),
Vec3(175.21625830299126, -416.5788853289343, -243.601499615591),
Vec3(-364.4521367639826, -106.04727942609144, -330.2576636999889),
Vec3(99.5129561601014, -7.0737493392099795, -171.21060084342537),
Vec3(-73.40659512011415, 32.77319925171829, 116.94825700535361),
Vec3(-141.09592782476182, 91.41482357556552, -122.03803728317106),
Vec3(-607.1238052871533, -332.23592016130823, -493.8941057121413),
Vec3(243.01331892218482, 308.991212840969, 92.08162012563092),
Vec3(185.80085793917712, 216.10179468907106, 302.86857771039007),
Vec3(-401.0890281173852, 388.4391946603248, -367.9309797163247),
Vec3(-100.81625054195577, 110.90568711955605, -60.98830214711071),
Vec3(57.5827034562495, -200.39318297705665, 221.16502473467597),
Vec3(15.479198217011403, -294.8476780974793, 313.05202536753137),
Vec3(-22.68966762034828, -16.883065945378583, -222.31114691758262),
Vec3(60.131175414220685, 259.0717252907813, 43.812674683776464),
Vec3(-244.29545015574348, -13.003701760585107, -521.0596730034538),
Vec3(253.30455540194777, -53.74416045641287, 322.4507796394325),
Vec3(59.53271516593827, -172.86192268690564, 428.91232924831996),
Vec3(-94.18810336875917, -213.91761035510586, -774.2959734446436),
Vec3(-42.66916874467921, 67.67886910782568, 261.31730399501794),
Vec3(-135.18139010892307, 182.14511102572936, 39.19620603730564),
Vec3(-267.48903981479583, 323.93677093152576, 155.57926646179976),
Vec3(265.68057580662486, 237.15137320106408, -73.8073231300024),
Vec3(163.6422175243033, -344.1016778626731, -98.9553131951134),
Vec3(-417.57769260569216, 372.9724079786472, -354.9144199200316),
Vec3(174.60383046684865, -295.19215783245784, 245.12914586006102),
Vec3(-89.98904496649995, -87.2775956819704, 353.4653488579693),
Vec3(286.75766928201676, 187.08878816951588, 7.134623737454445),
Vec3(-658.3418339179785, 0.8204879635860092, 161.42627569588382),
Vec3(-179.1795611511418, -123.25665912137428, -27.946948054390216),
Vec3(-503.57735364056236, 43.16812666561538, -255.79483040075291),
Vec3(402.9967717966019, 165.9311189465745, 269.5058302465449),
Vec3(293.37065377232165, -273.6332290743603, 320.63041436390574),
Vec3(-262.10212008659437, -46.7955813969605, -581.4088275555852),
Vec3(-30.2320497047736, -9.079949804681405, 147.56286166198885),
Vec3(-43.93173355284762, -132.38098797288382, 270.16597187974565),
Vec3(-168.36792036071273, -53.98374514539546, 225.78668913751721),
Vec3(334.7967152701796, -263.8406209142154, 166.4503781499664),
Vec3(-186.90785272583642, 182.96718206224855, -256.451054140323),
Vec3(-394.49463290750947, -146.77389944500393, 594.9063097843305),
Vec3(377.0132355528018, 172.2165949478846, -658.2310181509444),
Vec3(87.99398155638868, 95.45955377229726, -224.7212655405849),
Vec3(91.35908549169696, -283.11956651302893, -158.37895642205956),
Vec3(-22.156629024982795, -67.2336785087731, 193.14902926414084),
Vec3(41.72481944476615, 343.97275897996354, -77.0897828280966),
Vec3(-227.92503372467664, -139.8115628103093, -139.55704139377036),
Vec3(-154.60617592523425, 6.595226244996243, -26.050724130230446),
Vec3(-202.81419832720695, 11.338982518476884, 309.4286928931821),
Vec3(435.77631768531353, 20.104427710837115, -230.79703011625188),
Vec3(-280.3722173344336, -5.317699878558584, -173.66993018163438),
Vec3(118.23315941393871, -405.4829647949468, 37.80228471408086),
Vec3(-458.5673721340151, 112.65705030065294, 409.6634223706711),
Vec3(280.331368333651, 22.57328190427317, -384.40378205387753),
Vec3(185.38078021818973, 9.77483717142891, -103.57091253465515),
Vec3(-278.14912325432425, -36.20838885976491, 267.73561222615245),
Vec3(-34.830853667667476, -18.943233607275854, -335.7974137018089),
Vec3(478.4250193364935, -316.0844609317257, -106.9495030481627),
Vec3(-206.10138317271623, 479.25253681999743, 26.423499841774987),
Vec3(237.7517285969004, -408.2186042733612, -104.62920759536269),
Vec3(237.47608164868515, -396.53375556819947, -62.01554416514412),
Vec3(246.13264323273938, 299.2182541382955, -101.60304862993172),
Vec3(-88.3888451297483, -234.54057850287776, 249.45343181489312),
Vec3(74.20321439970564, 32.783072104780274, 27.84285720322591),
Vec3(-227.73218962858508, 25.955765828861534, 768.9909275501468),
Vec3(218.04593781599476, 68.13904535430797, -373.67055762036176),
Vec3(-70.85593969488238, -465.75757735272515, -386.9288173904391),
Vec3(337.4971335703799, -610.401933199198, 41.7376937632877),
Vec3(-128.19389877563995, 225.52623728832899, 120.85438004154167),
Vec3(-197.36890509908193, 149.33425686805785, -73.66235648792265),
Vec3(-529.8844689771222, 136.96655160230569, -520.4899602281171),
Vec3(358.12374781973904, -33.68519613067586, 90.92035558030787),
Vec3(449.57843590236314, 102.2033934671651, 148.3933944651018),
Vec3(-573.5551815876588, -168.7468657009597, 91.64110217984988),
Vec3(438.7190198207128, -172.82187813986562, -87.74461307839385),
Vec3(346.16872244254057, 67.52112917677196, -299.6681425397538),
Vec3(-81.42562048805756, -169.45181146484416, 686.7534291826855),
Vec3(-48.77863644337722, -57.02529540436205, -239.34917988192007),
Vec3(98.97471436009545, 66.29734927568607, -147.2160842675108),
Vec3(571.4868223675801, 109.37640359293688, -241.82852144361874),
Vec3(-27.302491797473444, -112.70580053011595, 310.4651161763384),
Vec3(-296.45138867950146, 16.11991536911067, 190.39253933211316),
Vec3(244.1906180549886, 445.984116282156, 730.4335661266872),
Vec3(-24.92525709360532, -287.34251883027173, -224.27905729827484),
Vec3(-52.28210358734295, -112.55664731155846, -406.45432093102903),
Vec3(-35.93533629631095, 303.0684473948616, 544.1190864213654),
Vec3(-280.26263220953695, -144.32736752996388, -186.22540145446177),
Vec3(139.8295597293426, -77.8076576832115, -270.5449832550807),
Vec3(-355.6661141215022, -154.03179563848596, -206.73818107160739),
Vec3(243.1742601175141, 213.0696851632588, 33.94148512402239),
Vec3(-15.957294605174972, 143.9105658917933, 300.125564885917),
Vec3(177.7591556586813, 492.52778610498217, -74.34220357918292),
Vec3(-226.830631991299, -155.6469051553185, 87.86685132810285),
Vec3(-64.02516018286668, -92.32797627847043, -62.480563960283256),
Vec3(492.8294568021554, -161.5459500935738, 549.2843326732387),
Vec3(-110.76036948748197, 94.9855493501626, -234.97576425629097),
Vec3(-449.1619568111018, -102.48984366369703, -200.96370925656765),
Vec3(570.9163346756443, 82.30432988258791, -186.75547798110142),
Vec3(-167.3224429913125, 124.82326502308682, -16.057485298110592),
Vec3(-223.22476312479617, -204.6397809328862, -53.18667195553344),
Vec3(-271.5556269469767, 683.6702538648904, -102.07762941144526),
Vec3(134.62606565263354, -410.44767192891493, -37.45205679258815),
Vec3(74.3886024417582, -380.2265778392809, 167.12841474834616),
Vec3(51.97506596324779, 526.4093096850187, 29.1896719191959),
Vec3(-120.11128754642573, -355.2133509248956, 32.492509082662444),
Vec3(98.11863631229781, -144.1612884646125, -98.15665591329949),
Vec3(622.8039474941972, 627.8848271429141, 309.5672683525694),
Vec3(-224.65594596550676, -207.01495109188178, -268.61904935094833),
Vec3(-145.45934471329684, 68.77728500682441, -184.11358107811122),
Vec3(305.8113859131425, -40.76685071110852, -999.2423905417055),
Vec3(-200.5858959306156, -3.212783801977652, 104.99355118038582),
Vec3(65.75975451314979, -6.185961208359154, 260.7217381132384),
Vec3(-465.325630006053, 57.243087558111455, 244.48446186690254),
Vec3(284.39071908119865, -403.30368265456985, -227.93324395547202),
Vec3(319.566870539745, -154.25285215328194, -244.75552729911286),
Vec3(113.95989360867209, 210.3673617061578, 24.4869768189808),
Vec3(460.4983861239349, -226.50133066112335, -88.59685197216878),
Vec3(-98.09787243132699, -244.04610698615312, -163.59809551548102),
Vec3(-585.0908382278882, -889.1343804189501, 261.8360010792674),
Vec3(-5.758449030052453, 117.8568682173512, -39.074275143409196),
Vec3(211.12632405257287, 426.9945188148396, 26.337265835984113),
Vec3(-261.1123357379434, 397.37927572746406, 385.80418113770185),
Vec3(193.80057938382404, -156.03070640112747, -164.3047139303805),
Vec3(95.64032398633752, 130.1828205456674, -356.2199481014633),
Vec3(613.4334217010296, 72.2340712870241, 388.29832354067554),
Vec3(-298.17301652117567, -485.9210453626593, -198.3924134013901),
Vec3(-327.28584175027964, -69.94548015665167, -100.92794190916767),
Vec3(-95.35204059147279, 758.8346740109748, -194.78919552260624),
Vec3(100.98823322759415, -213.1945318796383, 64.24599810971583),
Vec3(225.68708404163152, -77.61888875340239, -192.77536729645487),
Vec3(-246.52466151347878, 190.681831372716, 252.93416398953948),
Vec3(129.60771170235893, -186.19056827830264, -68.5035780563697),
Vec3(93.5709211341456, -118.66636057842628, -199.0551553620597),
Vec3(-234.7503041241301, 650.242143690075, -687.8965017480454),
Vec3(-75.97170398650412, -40.86957278265794, 221.02893728463457),
Vec3(224.04760000079307, -161.68890748532917, 235.32139129294472),
Vec3(-74.00277073089084, 549.5541839324454, 907.3249138777222),
Vec3(-41.53734323654314, -87.68222100616845, -283.5794117156566),
Vec3(-163.26973194049333, -119.24675888406907, 58.022839403782754),
Vec3(-361.68978882794306, 203.22693867650017, -228.11712287648672),
Vec3(354.5436461015289, -398.4125169812179, 73.95001180998987),
Vec3(212.09479737847641, -38.76073634658328, 29.716200325408277),
Vec3(-482.44796651544783, 450.52466265861904, -49.53658099063551),
Vec3(264.8763703413555, -176.1523824510752, -179.5364728358089),
Vec3(25.934723044885093, -296.1137082397114, 153.9122506945108),
Vec3(-454.9541821120418, -54.12890962459669, -206.31506876664034),
Vec3(447.0240999051737, 243.6131266820493, 281.33572023230363),
Vec3(278.5724047530407, -82.33441841810905, 288.83145603927267),
Vec3(-205.86073760331593, 252.96028131048593, -327.951075003245),
Vec3(-8.102335280217162, -21.25603560331037, 282.5453411439364),
Vec3(103.04228102611414, -82.98598255630152, 84.99892701613994),
Vec3(277.886957196108, -390.7010994011783, -20.81660705735313),
Vec3(38.85218525806698, 65.47184623788992, 145.50643468675383),
Vec3(-389.44531367623784, 209.15181976831985, -267.86500262317975),
Vec3(341.2590622095847, 355.96996723289317, 297.3182674750273),
Vec3(-143.21413877558632, 435.64524536899194, -402.5198602393208),
Vec3(-9.1574004574585, -214.91977155827013, -89.97013896442718),
Vec3(88.10148161888606, -381.39540185252184, -519.6040717554135),
Vec3(-99.01610917808237, 367.8255314129375, 132.8955373395401),
Vec3(-18.737962788115055, 57.01667717253856, 255.84577394353622),
Vec3(-99.0955840838852, -530.6962970253314, 65.53533222740258),
Vec3(-237.92161335829448, 67.03743308303048, 110.37769253762544),
Vec3(309.8838329638783, 132.35911932869914, -138.5522797283263),
Vec3(-96.6853311031437, -710.2881975293326, 58.34437189638875),
Vec3(213.86805033080176, 288.2392680555765, -105.81975964779848),
Vec3(22.772096275540605, 235.6350351773449, -65.47097586247526),
Vec3(-94.00421852809512, -192.87250405359734, 246.73260365131748),
Vec3(-247.11680926114641, 225.04786856058493, -210.8380653655543),
Vec3(-127.8970001261775, 57.72938451084627, -159.15484814975818),
Vec3(375.5728222836788, -381.28196818590226, 439.7283099955979),
Vec3(-217.16080164887964, -53.01981186700791, -90.89745186747565),
Vec3(-95.68140738731651, 305.01411462510595, -279.0369626510706),
Vec3(371.37239377715747, 317.440137340223, 160.40093833792014),
Vec3(-94.21505282887951, -350.9893416523208, 78.21621943988582),
Vec3(-222.54281618460953, -171.3855599524479, -146.0877533579349),
Vec3(-323.21815571674796, -342.9579687506031, -88.45352114131323),
Vec3(388.04238540141733, 255.65859010927807, 14.001619399996128),
Vec3(213.20205319044996, -32.28586591346377, 162.39314984533453),
Vec3(-805.8058051882732, 372.3107473646138, -203.15301715170082),
Vec3(395.93943462922255, 57.12474515707026, 45.644819760124264),
Vec3(293.94722535676993, -37.328318287498064, -182.27190610751978),
Vec3(532.0401793893479, -77.39412079621457, 52.21771947192521),
Vec3(-161.227850710132, -328.78876308408985, 112.0919283045154),
Vec3(-41.03660306291223, -359.6277647538153, 14.983452501856092),
Vec3(-569.13236331891, 185.63153390797075, 228.2621086521638),
Vec3(22.441031195862237, -60.82374909827159, 100.45918016682288),
Vec3(117.5885525974438, 87.53966101612221, -203.05548955437476),
Vec3(-214.58602140325254, -36.579422801152866, 605.2727706004744),
Vec3(-200.27682635530584, 28.830562583079605, -289.31910886246925),
Vec3(159.49590951095988, -121.40513788929071, -28.819158731892223),
Vec3(-409.8711277579596, 516.8007911315127, 132.53563908239533),
Vec3(-167.0747576875269, -336.21944443805734, -85.74302903364367),
Vec3(324.6782925866288, -227.62736204544572, 239.66332745765882),
Vec3(-522.3235597701688, 283.2165343551196, -406.29658609135186),
Vec3(-47.239971300907676, -17.319738387750075, 117.69492699127983),
Vec3(139.0179249406367, -65.17933149069559, 56.22262714627035),
Vec3(194.92258039190506, -495.6735324881299, 191.00496219578724),
Vec3(-155.58871524729037, 158.85939335788166, -59.76117566037533),
Vec3(-46.97301692216656, 118.25286655504905, 206.041971459776),
Vec3(-162.37161796443198, -113.6059127535774, -604.8797596743224),
Vec3(57.7537729943822, 204.73071565228176, 214.1526142931406),
Vec3(48.971414258803634, -68.10961851908384, 209.61380632419835),
Vec3(592.3172324044921, 161.93944862884157, 731.2515728272998),
Vec3(-373.4260162119567, -153.043454184166, 124.54463246735587),
Vec3(-280.80249648048533, 65.32981422622129, -212.025129334847),
Vec3(186.31448691865677, -78.90028853688928, -384.906890722121),
Vec3(-286.0808210223127, 11.502688246210578, 233.87274807182425),
Vec3(-27.574013807316593, -237.75767920620768, 24.276091840117044),
Vec3(173.97345602308616, 47.625454491439996, -438.22872656915433),
Vec3(-105.84156806925954, 117.86387370805265, 269.1195268405124),
Vec3(151.41030640361936, 82.54193589475396, 299.8083517509004),
Vec3(-584.9051666003791, -540.6482923909504, -96.85519120238199),
Vec3(273.94930496542975, 217.0974436280911, 33.49000156469636),
Vec3(348.7666456141812, 303.4735198887688, 41.90434154552069),
Vec3(452.56750856888493, -375.1900613590575, -509.7678128241393),
Vec3(56.47335585171018, 89.7725082191558, 260.75623048626727),
Vec3(-359.37837810269326, -10.624492892056933, 87.6887444718302),
Vec3(-377.6978561428832, 616.8984655801014, 133.2059803025605),
Vec3(40.134048794209875, -78.89965459234843, -159.62634062699297),
Vec3(360.66030946972086, -288.2118563365973, 108.3758118381954),
Vec3(318.5607438464587, 96.50621836570497, 292.56313106969037),
Vec3(249.26781863372435, -222.2491090376534, 21.576020205573677),
Vec3(-340.5686506786288, -418.5024552015164, 91.60690985250798),
Vec3(277.7794522103271, -892.1351514277258, 372.7040292998588),
Vec3(116.95787510292236, 322.6731113652018, -107.63726638764396),
Vec3(-308.3546601856363, 237.35078259429588, -294.1483889125617),
Vec3(164.1738590858144, 438.0549652370004, -425.9657274016055),
Vec3(-63.05481952284951, -304.942673686842, 398.5654893635808),
Vec3(-69.89996880598419, -90.5574199449692, 71.62949433934261),
Vec3(401.94154181825047, 527.4927748047301, -441.3641269369436),
Vec3(-212.44927885097604, -334.32524893063555, 60.89200958920557),
Vec3(-55.705402265470276, -215.19833979078726, 185.46660493215018),
Vec3(421.74746596498085, -400.5066571353421, 406.065002095627),
Vec3(-312.65620354632034, 273.92078627718433, -173.64786975397487),
Vec3(-185.49903825078508, 278.9923405014473, -205.32705783231194),
Vec3(-194.09762863805068, -341.91084014807365, 241.45607142436228),
Vec3(-46.74969004931445, 6.173596837525256, -16.88792508920924),
Vec3(-109.8945867456066, 203.78117837060773, -271.0692141914807),
Vec3(-688.5161850407885, -192.27352781951956, -40.526530898570634),
Vec3(264.0441921794354, 207.8029017969357, 48.022138260367136),
Vec3(510.5755183071709, 39.212284510797396, -132.72271330720213),
Vec3(58.91843480738649, 48.16337984914947, 428.38999683203394),
Vec3(-488.55847606571126, 41.551085099982664, -50.65864762524458),
Vec3(-70.79796461361309, 184.62653852151868, -173.03256792603696),
Vec3(736.4806590328083, -182.66692835105675, 74.59070581354057),
Vec3(-596.9188933568696, 381.18771263768883, -140.21476278402355),
Vec3(-204.72373982572086, -20.43531170016827, -71.06998781726801),
Vec3(-48.55272200733267, 81.05798542574162, -20.543518122230417),
Vec3(212.30179451958665, -92.24219154270519, -248.2649876337345),
Vec3(-53.92002968681649, -223.7934791614247, -88.83796848312214),
Vec3(-552.4083690241632, 729.0134449872447, 121.0187961635613),
Vec3(388.52435559625064, -300.507650523301, -428.23107647492037),
Vec3(56.60142788506428, -403.9019799029175, -120.16275565049197),
Vec3(308.37156127951414, 393.6081020430882, 14.959894152546308),
Vec3(-290.8469062326849, -126.10075403283811, -202.179648519888),
Vec3(135.281948695074, -349.368436260298, -125.09978807611155),
Vec3(731.1720290468502, 148.9220767745155, -125.78362223638345),
Vec3(-634.5063246495208, 170.0384301552944, -192.212272470312),
Vec3(-140.27435992540563, -168.1995921499923, 79.48356744390934),
Vec3(250.804188818791, -441.1486773375977, -36.70551482612697),
Vec3(25.085877970121736, 207.87404818412796, -163.67099199580164),
Vec3(26.950675730895643, 234.0932818942474, 28.56397358876569),
Vec3(-9.454435747271129, -20.917863986387033, 301.2174328607685),
Vec3(237.82781821871458, -52.948950459254156, -107.70003032789225),
Vec3(61.73475120535793, -296.08429582596233, 143.95438124074064),
Vec3(170.14773327424908, 158.21624761087693, 462.41826264479556),
Vec3(-10.212404180033044, -342.449842395608, -179.30692529008857),
Vec3(-7.9008953016637955, -27.386307692329506, -279.06223556604647),
Vec3(623.8039636448013, 204.85655792186034, 327.2389520583137),
Vec3(-151.40310120225476, -102.53356803519355, -373.67932569927854),
Vec3(-114.60108510899096, 49.56765040252641, -92.43163950075933),
Vec3(-655.4535985329173, -231.14956837314008, 3.116939149128992),
Vec3(296.310271026448, 486.70967996995785, 35.39255793924772),
Vec3(172.08210633165635, -230.4114817253959, 67.2429770869512),
Vec3(-117.51457238759482, 245.89189704794484, -365.4507607803772),
Vec3(137.983421929608, -238.63953239741107, 15.905738135326954),
Vec3(-20.615187840314757, -85.26834402580137, 141.97729391004376),
Vec3(268.74586567330704, -444.5911718723675, 320.8208665983761),
Vec3(186.01833330852335, 581.0752468784148, -18.836715858421186),
Vec3(-186.37150359219203, 105.4510492534819, 102.23449649830738),
Vec3(-378.59501900893537, -212.52931276037933, 213.47242953695846),
Vec3(34.54860314915441, 136.27116508160643, -172.85833667790186),
Vec3(82.46135646309041, 35.78982735165146, -192.3643679675803),
Vec3(362.6764195504091, -310.1156978932209, 464.7454537873777),
Vec3(-390.3172393695492, -77.78660095363016, -339.32454199292266),
Vec3(138.9725052448885, 253.2950341885662, -195.8551343953917),
Vec3(-77.77699415519196, -418.58538413391784, -74.28670560809776),
Vec3(-194.84445301328364, -7.877080531814001, 165.5212090227259),
Vec3(357.5114108099747, 169.62849296589957, -58.7318256241748),
Vec3(-205.0719400595654, 74.5439957691607, 459.81989777117826),
Vec3(225.79111975528735, 26.27998014053224, 38.169840613421854),
Vec3(225.28920964919845, -302.2653713591056, -67.27751628149855),
Vec3(607.5108973708401, -504.1751214140174, 160.94819170794239),
Vec3(-69.93045100299327, -36.799354260333494, 30.49281294423247),
Vec3(-223.07693729429133, 321.7339859642227, -119.94994217496966),
Vec3(-386.152206081632, 783.636531768563, 107.55137251024011),
Vec3(9.610827297518053, -347.14092395716125, -74.09274261126966),
Vec3(158.34185609366665, -11.999361448019783, 222.95633958634434),
Vec3(577.7097100440483, 48.895330528079, 241.95854692308532),
Vec3(-215.62481585775666, 111.85868020159693, -231.96801104109238),
Vec3(-465.5774615091408, -100.35047728153442, -27.60777043752202),
Vec3(349.00841247283637, 135.21443424697273, -361.5545055351252),
Vec3(-240.73972384220488, 65.15458605945898, 418.44623667785595),
Vec3(-7.185843457200288, 9.124662863122898, 252.5855944998341),
Vec3(-670.9137873329693, 15.628041411782526, -69.24683889488085),
Vec3(281.5562132077926, 125.61210072926009, -207.65352575771374),
Vec3(12.288853384156322, 46.72417772340007, 88.99682617128613),
Vec3(-310.16819954567063, 75.12792236473321, 146.45728694979894),
Vec3(74.81025034077423, -67.3523719690747, -192.46124232071003),
Vec3(80.39367736970732, -12.269727817000502, 21.517057746940612),
Vec3(504.6565508295855, 145.38275628042413, 41.84222177852041),
Vec3(-343.5623653676825, -52.04010867142658, -115.60974758310779),
Vec3(-274.03281448918597, -22.6974453925755, -111.28736000953147),
Vec3(-196.35502702123955, 337.8740247082284, -360.83640000130913),
Vec3(39.71851872750599, -176.69454550309882, 53.6900525850605),
Vec3(171.77374557034238, -286.48483828517936, 176.38100740537547),
Vec3(402.9083736209138, -35.23596085508224, 314.0963205000684),
Vec3(6.208976548032057, 121.898605161116, -482.97911323925143),
Vec3(-106.38659258059808, -122.98007642890884, -323.82127140573044),
Vec3(-126.78592336340877, 612.4875853611072, 714.8845442538958),
Vec3(-130.95742751268318, -327.8035588626552, 13.737051202125194),
Vec3(43.71022005636412, -234.93308610993728, -157.91845354232677),
Vec3(764.7690122403798, -156.77912679824576, 607.6853461644266),
Vec3(-279.82785463996305, 211.25912315893075, 124.66847330052909),
Vec3(31.54241986777193, 259.96481449469456, -226.62496190811885),
Vec3(634.6703333518747, 134.76599836974347, -452.5086582950348),
Vec3(-67.58336133802118, -144.24401501768097, 184.37864194783114),
Vec3(-297.7952840660286, -303.8271815484487, 0.30101761797852833),
Vec3(328.4835557514249, 283.13839189958037, 435.2983771026576),
Vec3(-43.43474055359954, 249.38873432379353, -265.557800712022),
Vec3(-83.87619214816716, -170.04197577715345, 151.66596729141796),
Vec3(-258.36384461101056, 23.057091916769785, 238.25614025098204),
Vec3(146.07267917397894, 103.8552762455757, -480.2259138132139),
Vec3(372.1197039472768, -49.14203788650857, 85.21854473285518),
Vec3(621.1763220000987, -250.40437867264362, 309.00536151120116),
Vec3(-275.5795704453378, 231.3583108255857, -88.82107171408583),
Vec3(-189.29412828047478, 151.36733815176305, -221.13733462711662),
Vec3(128.94381918230957, -33.18758467435246, -422.22565139314895),
Vec3(-352.2990515271668, 82.92506167420726, 34.68838626963287),
Vec3(133.53902986709014, 51.727136668888996, 204.40305583162265),
Vec3(-497.37923463749974, -121.76607553558905, -49.41904612249853),
Vec3(305.44954752398826, 112.78595133385349, 4.749053765389011),
Vec3(125.83710649669833, 13.163438021461062, 149.83453651819747),
Vec3(157.06912791278268, -0.5171966142119424, -678.1427777935485),
Vec3(-360.19887193863485, 124.22102885526218, 294.9326731520692),
Vec3(-255.04962761056123, 111.62485842221265, 203.03660695470904),
Vec3(-292.9522603455384, 137.08735478655865, 621.8258240445643),
Vec3(114.45010624125372, -59.64977272268843, -191.2132501685082),
Vec3(-12.411578194131781, 103.20865834708889, -506.930988926099),
Vec3(290.14080300222923, -375.58836058229264, -151.2870847893579),
Vec3(-117.54170340541573, 469.116879143056, -152.40985286627517),
Vec3(-178.55829097854638, -49.900688136833786, 220.5830222523799),
Vec3(391.14454811810003, 531.5288051680091, 249.98791692405663),
Vec3(-583.7409446744587, -341.1384248320302, -18.439901520528462),
Vec3(-82.62162728437389, -35.02370226948587, -200.97065983524251),
Vec3(-404.588325394559, -293.3517374583258, -355.19998309556837),
Vec3(47.3362991211429, 220.2421315309823, 223.6934819900016),
Vec3(191.57160728928307, -69.89142137133237, 85.45212433443848),
Vec3(-307.1788543156219, 898.603579545786, 57.777382167454284),
Vec3(436.0276793597111, -288.27080875909036, 128.92230922633965),
Vec3(-25.696018868319396, -609.6668554680576, 27.354330973549036),
Vec3(134.53485728281302, -863.1490487463003, 7.55358533767775),
Vec3(5.82649846805037, 222.45609829127227, 163.53219858266843),
Vec3(-43.712515913246115, 281.64431832406166, -87.08799262286338),
Vec3(637.7742866308085, 304.6587993385723, -642.0124184924257),
Vec3(126.97153318910993, -85.32640272260798, 246.00996641890754),
Vec3(-300.6884250888344, -91.77690391919501, 246.4295213323357),
Vec3(387.27044011243385, -82.48255245008419, 217.47527107587888),
Vec3(-14.940331308857358, -164.74177925605835, -287.2327509247083),
Vec3(-257.87748881436744, 11.809289741603672, 138.3446665319014),
Vec3(577.2679078626843, -250.21001338910187, -277.3369530946959),
Vec3(-282.0363468890284, -36.17855136726721, 22.048373133570482),
Vec3(-134.7451993216848, 280.74108286050057, 218.47129336793103),
Vec3(-193.8962746036012, 485.2982947874612, 299.4412942973369),
Vec3(17.16241104600595, -210.14712380790678, -189.10103821046442),
Vec3(76.92194834694459, -31.337624771612827, 96.68889655327172),
Vec3(630.0668312787265, -400.23005935079476, 181.36518690260235),
Vec3(-250.09130296853994, 305.6744427499183, -210.93746077607477),
Vec3(-383.2488674743835, 327.6804240583259, -172.94242028992176),
Vec3(73.23368257902733, -131.4472136725954, 752.3484326841066),
Vec3(-57.69978616889563, 96.88548556561102, -553.4908020962104),
Vec3(-166.43100257299437, -11.695430425660156, -351.7235364565684),
Vec3(491.228097123417, -542.4077749028473, 710.1342661566871),
Vec3(-91.2119044228842, 408.3221870989447, -387.0742839973131),
Vec3(-104.23747094053064, -194.80935879057512, -146.52341438529993),
Vec3(313.0040153135171, -135.3888007619903, 220.4997248835101),
Vec3(-487.3267874613191, -43.92592526959597, -25.44129044175576),
Vec3(-154.285006296245, 127.40939857390963, 254.38116439651583),
Vec3(-116.95731351105863, -237.0365834340773, -301.6290164354321),
Vec3(-102.71983863601567, 281.34141019219516, 429.95906087048684),
Vec3(98.60524549006234, 69.34468577352828, 79.48869874911504),
Vec3(279.8574704659307, 547.4574046928512, 7.74649169850069),
Vec3(62.828239428798646, -35.644496681660314, 67.55144834910989),
Vec3(-124.16274013373202, -266.10917000985285, 171.01805953382186),
Vec3(467.07610186013306, -137.81362696517292, -708.9007529966486),
Vec3(-179.17422437424494, 13.025404631925724, 168.11275807641016),
Vec3(-262.2255109426203, 56.42206232341501, 117.09032776785075),
Vec3(58.20833329696738, 48.613368504855416, -572.7032892022513),
Vec3(27.96132210619347, -101.65864258202168, 256.21802343532363),
Vec3(-138.76741655453398, -21.2341274466359, 93.92135436389086),
Vec3(78.99152809446993, 361.12363776076154, 26.62134492435415),
Vec3(-268.0120697505899, -109.08303805052158, 1.3635238691132316),
Vec3(186.37358587599041, -163.87403602761174, 126.94521216192753),
Vec3(-483.20013472222496, 101.44448086225994, -266.99308870651856),
Vec3(81.88348785839946, 112.63875606345701, 279.06738748752235),
Vec3(57.4830077303275, -229.22969619673017, 200.29706555483068),
Vec3(322.24722802404386, 104.24996045823842, -76.70125948877903),
Vec3(-303.3238597300328, -229.16713804079458, 25.0240171259158),
Vec3(-307.45777387177907, 135.19078133981913, -89.10952709869348),
Vec3(285.09317684199146, 395.7647971144089, 88.26577084274554),
Vec3(-290.9840438847235, -226.53830623585532, -16.796689636714003),
Vec3(-23.83913870765369, -220.6526293716373, -187.4772525940614),
Vec3(-87.01301510311579, -374.8631668085156, 54.85654373558141),
Vec3(-250.258540694562, 274.1321785560846, -282.868527504452),
Vec3(156.57046895421834, 30.488710446415638, -203.29654567913954),
Vec3(138.88414554474255, 36.705825153250224, 63.58758294392938),
Vec3(-4.151571944920135, -206.61221790456332, -99.658948111508),
Vec3(-70.19767894734504, -138.86098184015916, 213.00848447002988),
Vec3(-76.39918265300803, -150.6542911790245, 463.5555072133937),
Vec3(-124.82936097661748, -183.16458718145077, -432.2498258464293),
Vec3(107.61052644067013, 196.24722683573492, -80.25788683696474),
Vec3(-639.7206172413605, 159.83837252039942, -96.40857828147178),
Vec3(319.3869620018208, -95.85515371593043, 46.62835038957132),
Vec3(342.52961175614536, -176.3485447649931, 132.1060961515659),
Vec3(520.7563945995084, 432.15659620947457, 111.7784151280868),
Vec3(-300.9403100085422, -238.89318795815262, -37.69035433643073),
Vec3(-347.8083865480956, 67.95605091292002, 13.157759331918607),
Vec3(1.5749012469905102, 430.3719470570706, 197.47929117707534),
Vec3(-78.26989547040932, -340.30657694098545, 43.88020100777593),
Vec3(73.85568916021155, -383.5418100622305, -60.7756672464542),
Vec3(90.01352035714248, -698.8095371136719, 161.2599804433718),
Vec3(-150.47445153358203, 173.9490213227927, 96.11280656668865),
Vec3(-122.86959495054164, 382.11089136243186, -40.81352305302425),
Vec3(314.9315882143728, -258.37212719399747, -42.139726323323345),
Vec3(-148.25848969940404, 289.61038370201067, -70.75381164996946),
Vec3(-308.11282405564015, -52.44439012540086, -144.48587589718113),
Vec3(-374.71942537327294, 343.3335092983839, 164.04489669219944),
Vec3(93.81792620376217, -515.6354264427762, -413.51432518435627),
Vec3(461.9949240574166, -0.09008484391950301, 110.3541715874114),
Vec3(-218.62882048951369, 425.32378382006, -513.5901548412263),
Vec3(10.963230050428185, 31.56447804567961, 294.93650039424455),
Vec3(32.18094429272624, -99.32424744128294, 352.54963154899485),
Vec3(451.407785318005, -769.9530349296572, -185.2498205291093),
Vec3(-157.0319740102172, 391.84102588800323, 55.71567257894609),
Vec3(-99.11311391591164, 294.5711001972031, 187.28407776299665),
Vec3(265.6825036786936, -526.649964721742, 217.34022020671608),
Vec3(87.40422739093127, 258.1004620432469, -273.0363388629197),
Vec3(-201.84490114860725, -49.40784641125451, -300.6952856923296),
Vec3(-521.814880804564, -615.3258874534415, -256.4726239810002),
Vec3(300.0336167913912, 427.5500550949781, 14.325919378935538),
Vec3(140.70851604331958, 225.52329767742208, 171.16777412027113),
Vec3(-236.32025130170496, 439.2270680201855, -390.7403710451149),
Vec3(156.78573037355073, -162.48705980757663, 43.74351661511086),
Vec3(213.72101149918407, -17.284880435513287, 604.9972686468564),
Vec3(-494.73667110153434, -68.89668838318043, -222.68431916369033),
Vec3(78.9821487923666, 9.468356163031238, -25.498020388630966),
Vec3(212.25737233103033, -17.014340050902813, 267.5905554210995),
Vec3(453.8067723566274, 364.4637246448333, 149.99069571746608),
Vec3(-177.47592105862327, -92.47170385751126, 169.70729912876791),
Vec3(-104.09745588910576, -123.90105537632645, 29.522603476622823),
Vec3(-107.90878722010852, 633.7491206220252, -240.4464663940923),
Vec3(159.34660603668124, -288.6290805893232, 229.07768586571527),
Vec3(82.68827196740764, -7.161172237208839, 97.78218824458624),
Vec3(81.29530506356198, -376.6140571239579, -574.5689313963147),
Vec3(-87.68559126725243, 462.3667113764172, 184.41737271069144),
Vec3(-123.19231964696777, -10.559140090610708, 185.36834732329862),
Vec3(243.01796459337638, 282.25591797878195, 181.47417858162524),
Vec3(45.2898345551462, -413.43208301813036, -74.19004547178974),
Vec3(11.348452030736503, -36.93955436131568, -142.26172505197883),
Vec3(-141.46232685056015, 742.5898479355589, 33.381914772132724),
Vec3(-160.53203784824868, -63.65230818640389, 32.061533600221324),
Vec3(-40.00480367990102, -133.40392761241463, -151.80158045713034),
Vec3(-626.2242891551515, 167.54149648585627, -59.1097468593287),
Vec3(254.89919627881363, 268.61581103224705, -24.795078403231052),
Vec3(157.28962521631803, -295.6151357122448, 226.90365007432416),
Vec3(275.5351313879823, 295.9876800692807, 63.89447055579131),
Vec3(-322.70702417452617, -39.0452311440029, 111.25885306794342),
Vec3(-349.06739199083313, -223.66742515428317, -177.45885174916506),
Vec3(-74.92000429420452, 110.12864306681907, 235.00430137274853),
Vec3(254.890722497277, 65.05627636369265, -384.8900072500228),
Vec3(-190.73124035400733, 22.30064920161101, -432.4659619095808),
Vec3(490.14912212769315, -70.1432315160618, 167.97112704968632),
Vec3(-83.0307607982963, 110.28831525177955, -116.1565512974211),
Vec3(-548.089261697656, 126.87402362774641, -211.47775932847372),
Vec3(-107.93505397529555, 17.030788494915257, -283.1388171720635),
Vec3(-3.4809026660346523, -27.953928581550617, 227.67373947798032),
Vec3(-45.50885518571216, -134.74602913718573, 314.7601381833695),
Vec3(-88.62115952094847, 164.37013541780107, 466.10807016366635),
Vec3(-69.60286837324972, -159.56832569587237, -99.77915939835437),
Vec3(-116.51859911169545, 98.82107579980642, -246.1109912835994),
Vec3(330.91464120411547, 253.24094200709567, 278.32557143034154),
Vec3(-230.72408649508694, 75.75839302811679, 5.5286568710674295),
Vec3(-119.75342432690866, -28.727415427120302, -163.8918033736238),
Vec3(-392.13986021968697, -406.41792298821673, -363.12164150302135),
Vec3(265.1049055053364, 309.5074043470523, -64.34976323639101),
Vec3(335.55814506611324, 53.213670844593665, 291.0120981627222),
Vec3(-256.17287309248604, -432.08147957460494, 43.21907098068741),
Vec3(275.356818222935, 224.93852052245637, -30.26875753305559),
Vec3(65.29543353236605, 406.3291811412344, 128.85286503051742),
Vec3(-604.9833265293979, -48.42128327343298, 102.39782144299821),
Vec3(476.45168231702087, -120.11194342860455, 219.4027004166261),
Vec3(333.913117764101, -123.58365613445721, 51.02492093651193),
Vec3(475.3975678272806, -433.5265405655237, -316.3981032215494),
Vec3(-212.10667007171378, 196.09782456397198, -84.82998433177549),
Vec3(-200.20660716300733, 158.67182460151994, 124.8362392636121),
Vec3(-19.303927332973775, 540.3592637874732, -155.01453617600419),
Vec3(-157.5646877458501, -125.41942170628774, -48.404235316186345),
Vec3(95.18633129549345, -584.9352579495654, 187.15265106316366),
Vec3(-128.76536264812614, 370.2794308351056, 288.99352710822967),
Vec3(156.4187369167104, -153.43507609852202, -224.87846656142537),
Vec3(125.18419924488227, 23.91919275428273, -314.1009483097722),
Vec3(131.17329953709526, -36.97312115913363, -306.54336244017543),
Vec3(-21.286261187231993, 156.10334206080432, 306.58378116609765),
Vec3(-98.98290263405354, -141.13219958169117, 191.02386737902773),
Vec3(-156.3949247096025, 244.45355232257597, -63.09411046638876),
Vec3(-35.367487762748, -291.56419465924836, 87.10776038858218),
Vec3(83.68999913747565, 84.08039214623521, 335.84533905135044),
Vec3(-247.3465381366986, 197.8175231855145, -196.2466922112647),
Vec3(240.57262994423147, -12.631455037628108, 55.997914104948784),
Vec3(233.29776444327882, 35.00686695783241, 265.51562401167655)
};
for (int i = 0; i < system.getNumParticles(); i++)
ASSERT_EQUAL_VEC(-expectedForces[i], state.getForces()[i], forceTol);
checkForceEnergyConsistency(context);
}
void testChangingParameters() {
System system;
HippoNonbondedForce* hippo = new HippoNonbondedForce();
buildWaterSystem(system, 2, hippo);
VerletIntegrator integrator(0.001);
Context context(system, integrator, Platform::getPlatformByName("CUDA"));
vector<Vec3> positions = {
0.1*Vec3(1.505434, 0.0, -0.065656),
0.1*Vec3(0.553912, 0.0, 0.057710),
0.1*Vec3(1.907155, 0.0, 0.801980),
0.1*Vec3(-1.436029, 0.0, 0.060505),
0.1*Vec3(-1.781197, 0.772272, -0.388976),
0.1*Vec3(-1.781197, -0.772272, -0.388976)
};
context.setPositions(positions);
State state1 = context.getState(State::Energy | State::Forces);
// Change some of the parameters and make sure the results change.
hippo->setParticleParameters(0, -0.2, {0.0, 0.0, 0.005}, {0.001, 0.0, 0.0, 0.0, -0.001, 0.0, 0.0, 0.0, 0.0}, 6.0,
20, 4.184*1326.0, 10*40.0, 0.03, 2.0, -2.4233, 10*4.3097,
0.001*0.795, HippoNonbondedForce::Bisector, 1, 2, -1);
hippo->setExceptionParameters(3, 3, 4, 0.1, 0.1, 0.3, 0.05, 0.05, 0.15);
hippo->updateParametersInContext(context);
State state2 = context.getState(State::Energy | State::Forces);
ASSERT(fabs(state1.getPotentialEnergy()-state2.getPotentialEnergy()) > 1.0)
// Create a new context with the altered parameters and see if it agrees.
VerletIntegrator integrator2(0.001);
Context context2(system, integrator2, Platform::getPlatformByName("CUDA"));
context.setPositions(positions);
State state3 = context.getState(State::Energy | State::Forces);
ASSERT_EQUAL_TOL(state2.getPotentialEnergy(), state3.getPotentialEnergy(), 1e-5);
for (int i = 0; i < system.getNumParticles(); i++)
ASSERT_EQUAL_VEC(state2.getForces()[i], state3.getForces()[i], 1e-5);
}
int main(int argc, char* argv[]) {
try {
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", std::string(argv[1]));
string precision = Platform::getPlatformByName("CUDA").getPropertyDefaultValue("Precision");
if (precision == "double") {
forceTol = 1e-5;
energyTol = 1e-5;
consistencyTol = 5e-3;
}
else {
forceTol = 5e-3;
energyTol = 1e-3;
consistencyTol = 5e-2;
}
testWaterDimer();
testWaterBox();
testChangingParameters();
}
catch (const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
plugins/amoeba/platforms/cuda/tests/TestCudaWcaDispersionForce.cpp
View file @ 8e8923a7
/* -------------------------------------------------------------------------- * /* -------------------------------------------------------------------------- *
* OpenMMAmoeba * * OpenMM *
* -------------------------------------------------------------------------- * * -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from * * This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of * * Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. * * Portions copyright (c) 2021 Stanford University and the Authors. *
* Authors: Mark Friedrichs * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
* Permission is hereby granted, free of charge, to any person obtaining a * * Permission is hereby granted, free of charge, to any person obtaining a *
...@@ -29,161 +29,7 @@ ...@@ -29,161 +29,7 @@
* USE OR OTHER DEALINGS IN THE SOFTWARE. * * USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
/** #include "CudaAmoebaTests.h"
* This tests the CUDA implementation of CudaAmoebaWcaDispersionForce. #include "TestWcaDispersionForce.h"
*/
#include "openmm/internal/AssertionUtilities.h" void runPlatformTests() {}
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "openmm/System.h"
#include "openmm/AmoebaWcaDispersionForce.h"
#include "openmm/LangevinIntegrator.h"
#include <iostream>
#include <vector>
#include <stdlib.h>
#include <stdio.h>
#define ASSERT_EQUAL_TOL_MOD(expected, found, tol, testname) {double _scale_ = std::abs(expected) > 1.0 ? std::abs(expected) : 1.0; if (!(std::abs((expected)-(found))/_scale_ <= (tol))) {std::stringstream details; details << testname << " Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
#define ASSERT_EQUAL_VEC_MOD(expected, found, tol,testname) {ASSERT_EQUAL_TOL_MOD((expected)[0], (found)[0], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[1], (found)[1], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[2], (found)[2], (tol),(testname));};
using namespace OpenMM;
const double TOL = 1e-4;
extern "C" void registerAmoebaCudaKernelFactories();
void compareForcesEnergy(std::string& testName, double expectedEnergy, double energy,
const std::vector<Vec3>& expectedForces,
const std::vector<Vec3>& forces, double tolerance) {
for (unsigned int ii = 0; ii < forces.size(); ii++) {
ASSERT_EQUAL_VEC_MOD(expectedForces[ii], forces[ii], tolerance, testName);
}
ASSERT_EQUAL_TOL_MOD(expectedEnergy, energy, tolerance, testName);
}
// test Wca dispersion
void testWcaDispersionAmmonia() {
std::string testName = "testWcaDispersionAmmonia";
int numberOfParticles = 8;
// Create the system.
System system;
AmoebaWcaDispersionForce* amoebaWcaDispersionForce = new AmoebaWcaDispersionForce();;
amoebaWcaDispersionForce->setEpso( 4.6024000e-01);
amoebaWcaDispersionForce->setEpsh( 5.6484000e-02);
amoebaWcaDispersionForce->setRmino( 1.7025000e-01);
amoebaWcaDispersionForce->setRminh( 1.3275000e-01);
amoebaWcaDispersionForce->setDispoff(2.6000000e-02);
amoebaWcaDispersionForce->setAwater( 3.3428000e+01);
amoebaWcaDispersionForce->setSlevy( 1.0000000e+00);
amoebaWcaDispersionForce->setShctd( 8.1000000e-01);
// addParticle: radius, epsilon
for (unsigned int ii = 0; ii < 2; ii++) {
system.addParticle( 1.4007000e+01);
amoebaWcaDispersionForce->addParticle( 1.8550000e-01, 4.3932000e-01);
system.addParticle( 1.0080000e+00);
amoebaWcaDispersionForce->addParticle( 1.3500000e-01, 8.3680000e-02);
system.addParticle( 1.0080000e+00);
amoebaWcaDispersionForce->addParticle( 1.3500000e-01, 8.3680000e-02);
system.addParticle( 1.0080000e+00);
amoebaWcaDispersionForce->addParticle( 1.3500000e-01, 8.3680000e-02);
}
std::vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3( 1.5927280e-01, 1.7000000e-06, 1.6491000e-03);
positions[1] = Vec3( 2.0805540e-01, -8.1258800e-02, 3.7282500e-02);
positions[2] = Vec3( 2.0843610e-01, 8.0953200e-02, 3.7462200e-02);
positions[3] = Vec3( 1.7280780e-01, 2.0730000e-04, -9.8741700e-02);
positions[4] = Vec3( -1.6743680e-01, 1.5900000e-05, -6.6149000e-03);
positions[5] = Vec3( -2.0428260e-01, 8.1071500e-02, 4.1343900e-02);
positions[6] = Vec3( -6.7308300e-02, 1.2800000e-05, 1.0623300e-02);
positions[7] = Vec3( -2.0426290e-01, -8.1231400e-02, 4.1033500e-02);
system.addForce(amoebaWcaDispersionForce);
std::string platformName;
platformName = "CUDA";
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName(platformName));
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
std::vector<Vec3> forces = state.getForces();
double energy = state.getPotentialEnergy();
// TINKER-computed values
std::vector<Vec3> expectedForces(numberOfParticles);
double expectedEnergy = -2.6981209e+01;
expectedForces[0] = Vec3( 4.7839388e+00, -7.3510133e-04, -5.0382764e-01);
expectedForces[1] = Vec3( 1.4657758e+00, 1.2431003e+00, -6.7075886e-01);
expectedForces[2] = Vec3( 1.4563936e+00, -1.2399917e+00, -6.7443841e-01);
expectedForces[3] = Vec3( 2.1116744e+00, -2.7407512e-03, 1.3271245e+00);
expectedForces[4] = Vec3( -4.7528440e+00, -1.5148066e-03, 1.2653813e+00);
expectedForces[5] = Vec3( -1.1875619e+00, -1.2866678e+00, -3.9109060e-01);
expectedForces[6] = Vec3( -2.6885679e+00, -4.3038639e-04, 3.3763583e-02);
expectedForces[7] = Vec3( -1.1888087e+00, 1.2889802e+00, -3.8615387e-01);
double tolerance = 1.0e-04;
compareForcesEnergy(testName, expectedEnergy, energy, expectedForces, forces, tolerance);
// Try changing the particle parameters and make sure it's still correct.
for (int i = 0; i < numberOfParticles; i++) {
double radius, epsilon;
amoebaWcaDispersionForce->getParticleParameters(i, radius, epsilon);
amoebaWcaDispersionForce->setParticleParameters(i, 0.9*radius, 2.0*epsilon);
}
LangevinIntegrator integrator2(0.0, 0.1, 0.01);
Context context2(system, integrator2, Platform::getPlatformByName(platformName));
context2.setPositions(positions);
State state1 = context.getState(State::Forces | State::Energy);
State state2 = context2.getState(State::Forces | State::Energy);
bool exceptionThrown = false;
try {
// This should throw an exception.
compareForcesEnergy(testName, state1.getPotentialEnergy(), state2.getPotentialEnergy(), state1.getForces(), state2.getForces(), tolerance);
}
catch (std::exception ex) {
exceptionThrown = true;
}
ASSERT(exceptionThrown);
amoebaWcaDispersionForce->updateParametersInContext(context);
state1 = context.getState(State::Forces | State::Energy);
compareForcesEnergy(testName, state1.getPotentialEnergy(), state2.getPotentialEnergy(), state1.getForces(), state2.getForces(), tolerance);
}
int main(int argc, char* argv[]) {
try {
std::cout << "TestCudaAmoebaWcaDispersionForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
if (argc > 1)
Platform::getPlatformByName("CUDA").setPropertyDefaultValue("Precision", std::string(argv[1]));
// test Wca dispersion force using two ammonia molecules
testWcaDispersionAmmonia();
} catch(const std::exception& e) {
std::cout << "exception: " << e.what() << std::endl;
std::cout << "FAIL - ERROR. Test failed." << std::endl;
return 1;
}
std::cout << "Done" << std::endl;
return 0;
}
plugins/amoeba/platforms/opencl/CMakeLists.txt 0 → 100644
View file @ 8e8923a7
#---------------------------------------------------
# OpenMM OpenCL Amoeba Implementation
#
# Creates OpenMMAmoebaOpenCL library.
#
# Windows:
# OpenMMAmoebaOpenCL.dll
# OpenMMAmoebaOpenCL.lib
# Unix:
# libOpenMMAmoebaOpenCL.so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
SET(OPENMM_SOURCE_SUBDIRS . ../common)
# Collect up information about the version of the OpenMM library we're building
# and make it available to the code so it can be built into the binaries.
SET(OPENMMAMOEBAOPENCL_LIBRARY_NAME OpenMMAmoebaOpenCL)
SET(SHARED_TARGET ${OPENMMAMOEBAOPENCL_LIBRARY_NAME})
SET(STATIC_TARGET ${OPENMMAMOEBAOPENCL_LIBRARY_NAME}_static)
# These are all the places to search for header files which are
# to be part of the API.
SET(API_INCLUDE_DIRS) # start empty
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
# append
SET(API_INCLUDE_DIRS ${API_INCLUDE_DIRS}
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
ENDFOREACH(subdir)
# We'll need both *relative* path names, starting with their API_INCLUDE_DIRS,
# and absolute pathnames.
SET(API_REL_INCLUDE_FILES) # start these out empty
SET(API_ABS_INCLUDE_FILES)
FOREACH(dir ${API_INCLUDE_DIRS})
FILE(GLOB fullpaths ${dir}/*.h) # returns full pathnames
SET(API_ABS_INCLUDE_FILES ${API_ABS_INCLUDE_FILES} ${fullpaths})
FOREACH(pathname ${fullpaths})
GET_FILENAME_COMPONENT(filename ${pathname} NAME)
SET(API_REL_INCLUDE_FILES ${API_REL_INCLUDE_FILES} ${dir}/${filename})
ENDFOREACH(pathname)
ENDFOREACH(dir)
# collect up source files
SET(SOURCE_FILES) # empty
SET(SOURCE_INCLUDE_FILES)
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
FILE(GLOB_RECURSE src_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.cpp ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.c)
FILE(GLOB incl_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.h)
SET(SOURCE_FILES ${SOURCE_FILES} ${src_files}) #append
SET(SOURCE_INCLUDE_FILES ${SOURCE_INCLUDE_FILES} ${incl_files})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
ENDFOREACH(subdir)
SET(COMMON_KERNELS_CPP ${CMAKE_CURRENT_BINARY_DIR}/../common/src/CommonAmoebaKernelSources.cpp)
SET(SOURCE_FILES ${SOURCE_FILES} ${COMMON_KERNELS_CPP})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/../common/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/opencl/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/opencl/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_BINARY_DIR}/platforms/opencl/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/common/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_BINARY_DIR}/platforms/common/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_BINARY_DIR}/../common/src)
# Create the library
INCLUDE_DIRECTORIES(${OPENCL_INCLUDE_DIR})
SET_SOURCE_FILES_PROPERTIES(${COMMON_KERNELS_CPP} PROPERTIES GENERATED TRUE)
# Build the shared plugin library.
IF (OPENMM_BUILD_SHARED_LIB)
ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
ADD_DEPENDENCIES(${SHARED_TARGET} AmoebaCommonKernels)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${OPENMM_LIBRARY_NAME} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${OPENMM_LIBRARY_NAME}OpenCL)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${SHARED_AMOEBA_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_SHARED_LIBRARY")
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${SHARED_TARGET})
ENDIF (OPENMM_BUILD_SHARED_LIB)
# Build the static plugin library.
IF(OPENMM_BUILD_STATIC_LIB)
ADD_LIBRARY(${STATIC_TARGET} STATIC ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${OPENMM_LIBRARY_NAME} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${OPENMM_LIBRARY_NAME}OpenCL)
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${STATIC_AMOEBA_TARGET})
SET_TARGET_PROPERTIES(${STATIC_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_STATIC_LIBRARY")
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${STATIC_TARGET})
ENDIF(OPENMM_BUILD_STATIC_LIB)
INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
# Ensure that links to the main OpenCL library will be resolved.
IF (APPLE)
SET(OPENCL_LIBRARY libOpenMMOpenCL.dylib)
INSTALL(CODE "EXECUTE_PROCESS(COMMAND install_name_tool -change ${OPENCL_LIBRARY} @loader_path/${OPENCL_LIBRARY} ${CMAKE_INSTALL_PREFIX}/lib/plugins/lib${SHARED_TARGET}.dylib)")
ENDIF (APPLE)
if(OPENMM_BUILD_OPENCL_TESTS)
SUBDIRS (tests)
endif(OPENMM_BUILD_OPENCL_TESTS)
plugins/amoeba/platforms/opencl/include/AmoebaOpenCLKernelFactory.h 0 → 100644
View file @ 8e8923a7
#ifndef AMOEBA_OPENMM_OPENCLKERNELFACTORY_H_
#define AMOEBA_OPENMM_OPENCLKERNELFACTORY_H_
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2021 Stanford University and the Authors. *
* Authors: *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/KernelFactory.h"
namespace OpenMM {
/**
* This KernelFactory creates all kernels for the AMOEBA OpenCL platform.
*/
class AmoebaOpenCLKernelFactory : public KernelFactory {
public:
KernelImpl* createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const;
};
} // namespace OpenMM
#endif /*AMOEBA_OPENMM_OPENCLKERNELFACTORY_H_*/
plugins/amoeba/platforms/opencl/src/AmoebaOpenCLKernelFactory.cpp 0 → 100644
View file @ 8e8923a7
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2021 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "AmoebaOpenCLKernelFactory.h"
#include "AmoebaOpenCLKernels.h"
#include "AmoebaCommonKernels.h"
#include "OpenCLContext.h"
#include "OpenCLPlatform.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"
#include "openmm/internal/windowsExport.h"
using namespace OpenMM;
#ifdef OPENMM_BUILDING_STATIC_LIBRARY
static void registerPlatforms() {
#else
extern "C" OPENMM_EXPORT void registerPlatforms() {
#endif
}
#ifdef OPENMM_BUILDING_STATIC_LIBRARY
static void registerKernelFactories() {
#else
extern "C" OPENMM_EXPORT void registerKernelFactories() {
#endif
try {
Platform& platform = Platform::getPlatformByName("OpenCL");
AmoebaOpenCLKernelFactory* factory = new AmoebaOpenCLKernelFactory();
platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaWcaDispersionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcHippoNonbondedForceKernel::Name(), factory);
}
catch (...) {
// Ignore. The OpenCL platform isn't available.
}
}
extern "C" OPENMM_EXPORT void registerAmoebaOpenCLKernelFactories() {
try {
Platform::getPlatformByName("OpenCL");
}
catch (...) {
Platform::registerPlatform(new OpenCLPlatform());
}
registerKernelFactories();
}
KernelImpl* AmoebaOpenCLKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
OpenCLPlatform::PlatformData& data = *static_cast<OpenCLPlatform::PlatformData*>(context.getPlatformData());
OpenCLContext& cc = *data.contexts[0];
if (name == CalcAmoebaTorsionTorsionForceKernel::Name())
return new CommonCalcAmoebaTorsionTorsionForceKernel(name, platform, cc, context.getSystem());
if (name == CalcAmoebaMultipoleForceKernel::Name())
return new OpenCLCalcAmoebaMultipoleForceKernel(name, platform, cc, context.getSystem());
if (name == CalcAmoebaGeneralizedKirkwoodForceKernel::Name())
return new CommonCalcAmoebaGeneralizedKirkwoodForceKernel(name, platform, cc, context.getSystem());
if (name == CalcAmoebaVdwForceKernel::Name())
return new CommonCalcAmoebaVdwForceKernel(name, platform, cc, context.getSystem());
if (name == CalcAmoebaWcaDispersionForceKernel::Name())
return new CommonCalcAmoebaWcaDispersionForceKernel(name, platform, cc, context.getSystem());
if (name == CalcHippoNonbondedForceKernel::Name())
return new OpenCLCalcHippoNonbondedForceKernel(name, platform, cc, context.getSystem());
throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
}
\ No newline at end of file
plugins/amoeba/platforms/opencl/src/AmoebaOpenCLKernels.cpp 0 → 100644
View file @ 8e8923a7
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2021 Stanford University and the Authors. *
* Authors: Peter Eastman, Mark Friedrichs *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "AmoebaOpenCLKernels.h"
using namespace OpenMM;
using namespace std;
/* -------------------------------------------------------------------------- *
* AmoebaMultipole *
* -------------------------------------------------------------------------- */
OpenCLCalcAmoebaMultipoleForceKernel::~OpenCLCalcAmoebaMultipoleForceKernel() {
if (fft != NULL)
delete fft;
}
void OpenCLCalcAmoebaMultipoleForceKernel::initialize(const System& system, const AmoebaMultipoleForce& force) {
CommonCalcAmoebaMultipoleForceKernel::initialize(system, force);
if (usePME)
fft = new OpenCLFFT3D(dynamic_cast<OpenCLContext&>(cc), gridSizeX, gridSizeY, gridSizeZ, false);
}
void OpenCLCalcAmoebaMultipoleForceKernel::computeFFT(bool forward) {
OpenCLArray& grid1 = dynamic_cast<OpenCLContext&>(cc).unwrap(pmeGrid1);
OpenCLArray& grid2 = dynamic_cast<OpenCLContext&>(cc).unwrap(pmeGrid2);
if (forward)
fft->execFFT(grid1, grid2, true);
else
fft->execFFT(grid2, grid1, false);
}
/* -------------------------------------------------------------------------- *
* HippoNonbondedForce *
* -------------------------------------------------------------------------- */
OpenCLCalcHippoNonbondedForceKernel::~OpenCLCalcHippoNonbondedForceKernel() {
if (sort != NULL)
delete sort;
if (hasInitializedFFT) {
delete fftForward;
delete dfftForward;
}
}
void OpenCLCalcHippoNonbondedForceKernel::initialize(const System& system, const HippoNonbondedForce& force) {
CommonCalcHippoNonbondedForceKernel::initialize(system, force);
if (usePME) {
OpenCLContext& cl = dynamic_cast<OpenCLContext&>(cc);
sort = new OpenCLSort(cl, new SortTrait(), cc.getNumAtoms());
fftForward = new OpenCLFFT3D(cl, gridSizeX, gridSizeY, gridSizeZ, true);
dfftForward = new OpenCLFFT3D(cl, dispersionGridSizeX, dispersionGridSizeY, dispersionGridSizeZ, true);
hasInitializedFFT = true;
}
}
void OpenCLCalcHippoNonbondedForceKernel::computeFFT(bool forward, bool dispersion) {
OpenCLArray& grid1 = dynamic_cast<OpenCLContext&>(cc).unwrap(pmeGrid1);
OpenCLArray& grid2 = dynamic_cast<OpenCLContext&>(cc).unwrap(pmeGrid2);
OpenCLFFT3D* fft = (dispersion ? dfftForward : fftForward);
if (forward)
fft->execFFT(grid1, grid2, true);
else
fft->execFFT(grid2, grid1, false);
}
void OpenCLCalcHippoNonbondedForceKernel::sortGridIndex() {
sort->sort(dynamic_cast<OpenCLContext&>(cc).unwrap(pmeAtomGridIndex));
}
plugins/amoeba/platforms/opencl/src/AmoebaOpenCLKernels.h 0 → 100644
View file @ 8e8923a7
#ifndef AMOEBA_OPENMM_OPENCLKERNELS_H
#define AMOEBA_OPENMM_OPENCLKERNELS_H
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2021 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "openmm/amoebaKernels.h"
#include "openmm/kernels.h"
#include "openmm/System.h"
#include "AmoebaCommonKernels.h"
#include "OpenCLContext.h"
#include "OpenCLFFT3D.h"
#include "OpenCLSort.h"
namespace OpenMM {
/**
* This kernel is invoked by AmoebaMultipoleForce to calculate the forces acting on the system and the energy of the system.
*/
class OpenCLCalcAmoebaMultipoleForceKernel : public CommonCalcAmoebaMultipoleForceKernel {
public:
OpenCLCalcAmoebaMultipoleForceKernel(const std::string& name, const Platform& platform, OpenCLContext& cl, const System& system) :
CommonCalcAmoebaMultipoleForceKernel(name, platform, cl, system), fft(NULL) {
}
~OpenCLCalcAmoebaMultipoleForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the AmoebaMultipoleForce this kernel will be used for
*/
void initialize(const System& system, const AmoebaMultipoleForce& force);
/**
* Compute the FFT.
*/
void computeFFT(bool forward);
/**
* Get whether charge spreading should be done in fixed point.
*/
bool useFixedPointChargeSpreading() const {
return true;
}
private:
OpenCLFFT3D* fft;
};
/**
* This kernel is invoked by HippoNonbondedForce to calculate the forces acting on the system and the energy of the system.
*/
class OpenCLCalcHippoNonbondedForceKernel : public CommonCalcHippoNonbondedForceKernel {
public:
OpenCLCalcHippoNonbondedForceKernel(const std::string& name, const Platform& platform, OpenCLContext& cl, const System& system) :
CommonCalcHippoNonbondedForceKernel(name, platform, cl, system), sort(NULL), hasInitializedFFT(false) {
}
~OpenCLCalcHippoNonbondedForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the HippoNonbondedForce this kernel will be used for
*/
void initialize(const System& system, const HippoNonbondedForce& force);
/**
* Compute the FFT.
*/
void computeFFT(bool forward, bool dispersion);
/**
* Get whether charge spreading should be done in fixed point.
*/
bool useFixedPointChargeSpreading() const {
return true;
}
/**
* Sort the atom grid indices.
*/
void sortGridIndex();
private:
class SortTrait : public OpenCLSort::SortTrait {
int getDataSize() const {return 8;}
int getKeySize() const {return 4;}
const char* getDataType() const {return "int2";}
const char* getKeyType() const {return "int";}
const char* getMinKey() const {return "(-2147483647-1)";}
const char* getMaxKey() const {return "2147483647";}
const char* getMaxValue() const {return "make_int2(2147483647, 2147483647)";}
const char* getSortKey() const {return "value.y";}
};
bool hasInitializedFFT;
OpenCLSort* sort;
OpenCLFFT3D *fftForward, *fftBackward, *dfftForward, *dfftBackward;
};
} // namespace OpenMM
#endif /*AMOEBA_OPENMM_OPENCLKERNELS_H*/
plugins/amoeba/platforms/opencl/tests/CMakeLists.txt 0 → 100644
View file @ 8e8923a7
#
# Testing
#
ENABLE_TESTING()
INCLUDE_DIRECTORIES(${OPENCL_INCLUDE_DIR})
INCLUDE_DIRECTORIES(${OPENMM_DIR}/plugins/amoeba/tests)
INCLUDE_DIRECTORIES(${OPENMM_DIR}/platforms/opencl/tests)
# Automatically create tests using files named "Test*.cpp"
FILE(GLOB TEST_PROGS "*Test*.cpp")
FOREACH(TEST_PROG ${TEST_PROGS})
GET_FILENAME_COMPONENT(TEST_ROOT ${TEST_PROG} NAME_WE)
# Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_AMOEBA_TARGET} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT}Single ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single ${OPENCL_TEST_PLATFORM_INDEX} ${OPENCL_TEST_DEVICE_INDEX})
IF (OPENMM_BUILD_OPENCL_DOUBLE_PRECISION_TESTS)
ADD_TEST(${TEST_ROOT}Mixed ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} mixed ${OPENCL_TEST_PLATFORM_INDEX} ${OPENCL_TEST_DEVICE_INDEX})
# Some AMOEBA classes don't work correctly in double precision on some OpenCL implementations.
# Eventually it would be good to make them work, but for the moment just skip those tests.
#ADD_TEST(${TEST_ROOT}Double ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} double ${OPENCL_TEST_PLATFORM_INDEX} ${OPENCL_TEST_DEVICE_INDEX})
ENDIF(OPENMM_BUILD_OPENCL_DOUBLE_PRECISION_TESTS)
ENDFOREACH(TEST_PROG ${TEST_PROGS})
plugins/amoeba/platforms/opencl/tests/OpenCLAmoebaTests.h 0 → 100644
View file @ 8e8923a7
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "OpenCLTests.h"
extern "C" void registerAmoebaOpenCLKernelFactories();
using namespace OpenMM;
void setupKernels (int argc, char* argv[]) {
registerAmoebaOpenCLKernelFactories();
platform = dynamic_cast<OpenCLPlatform&>(Platform::getPlatformByName("OpenCL"));
initializeTests(argc, argv);
}
plugins/amoeba/platforms/opencl/tests/TestOpenCLAmoebaExtrapolatedPolarization.cpp 0 → 100644
View file @ 8e8923a7
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2021 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "OpenCLAmoebaTests.h"
#include "TestAmoebaExtrapolatedPolarization.h"
void runPlatformTests() {}
plugins/amoeba/platforms/opencl/tests/TestOpenCLAmoebaGeneralizedKirkwoodForce.cpp 0 → 100644
View file @ 8e8923a7
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2021 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "OpenCLAmoebaTests.h"
#include "TestAmoebaGeneralizedKirkwoodForce.h"
void runPlatformTests() {}
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment