Skip to content

GitLab

"platforms/opencl/vscode:/vscode.git/clone" did not exist on "e7b18ca435ed91eccaa938a0ccab42fba4f9aab2"
Commit 2913b686 authored by Andy Simmonett's avatar Andy Simmonett
Browse files

Added some tests for the PT polarization routines.

parent 0a608bf6
Show whitespace changes
Inline Side-by-side
Showing with 522 additions and 0 deletions
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaPTPolarization.cpp 0 → 100644
View file @ 2913b686
/* -------------------------------------------------------------------------- *
* 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) 2008-2015 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. *
* -------------------------------------------------------------------------- */
/**
* This tests the Reference implementation of the PT polarization algorithms in ReferenceAmoebaMultipoleForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#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) {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" OPENMM_EXPORT void registerAmoebaReferenceKernelFactories();
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)
{
// 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 (int i = 0; i < (int) analytic_forces.size(); ++i)
norm += analytic_forces[i].dot(analytic_forces[i]);
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, 1e-4);
}
static void testWaterDimerExPTPolarizationTriclinicPME() {
std::string testName = "testWaterDimerExPTPolarizationTriclinicPME";
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::OPT);
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->setOPTCoefficients(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("Reference"));
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 testWaterDimerExPTPolarizationTriclinicPMENoPolGroups() {
std::string testName = "testWaterDimerExPTPolarizationTriclinicPMENoPolGroups";
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::OPT);
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->setOPTCoefficients(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("Reference"));
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 testWaterDimerExPTPolarizationNoCutoff() {
std::string testName = "testWaterDimerExPTPolarizationNoCutoff";
System system;
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
vector<Vec3> coords = setupWaterDimer(system, amoebaMultipoleForce, true);
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::NoCutoff);
amoebaMultipoleForce->setPolarizationType(AmoebaMultipoleForce::OPT);
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->setOPTCoefficients(coefs);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("Reference"));
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 testWaterDimerExPTPolarizationNoCutoffNoPolGroups() {
std::string testName = "testWaterDimerExPTPolarizationNoCutoffNoPolGroups";
System system;
AmoebaMultipoleForce* amoebaMultipoleForce = new AmoebaMultipoleForce();;
vector<Vec3> coords = setupWaterDimer(system, amoebaMultipoleForce, false);
amoebaMultipoleForce->setNonbondedMethod(AmoebaMultipoleForce::NoCutoff);
amoebaMultipoleForce->setPolarizationType(AmoebaMultipoleForce::OPT);
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->setOPTCoefficients(coefs);
LangevinIntegrator integrator(0.0, 0.1, 0.01);
Context context(system, integrator, Platform::getPlatformByName("Reference"));
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 {
std::cout << "TestReferenceAmoebaPTPolarization running test..." << std::endl;
registerAmoebaReferenceKernelFactories();
/*
* Water dimer energy / force tests under various conditions.
*/
// PME, triclinic
testWaterDimerExPTPolarizationTriclinicPME();
// PME, triclinic, no polarization groups
testWaterDimerExPTPolarizationTriclinicPMENoPolGroups();
// No cutoff
testWaterDimerExPTPolarizationNoCutoff();
// No cutoff, no polarization groups
testWaterDimerExPTPolarizationNoCutoffNoPolGroups();
}
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;
}
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