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Commit 29654b80 authored by Mark Friedrichs's avatar Mark Friedrichs
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Added unit tests for Amoeba GeneralizedKirkwood and WcaDispersion forces on Cuda platform

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plugins/amoeba/platforms/cuda/tests/TestCudaWcaDispersionForce.cpp 0 → 100644
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/* -------------------------------------------------------------------------- *
* 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 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 Cuda implementation of CudaAmoebaWcaDispersionForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "OpenMMAmoeba.h"
#include "AmoebaTinkerParameterFile.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;
void setupAndGetForcesEnergyWcaDispersionAmmonia( std::vector<Vec3>& forces, double& energy, FILE* log ){
// beginning of WcaDispersion setup
System system;
AmoebaWcaDispersionForce* amoebaWcaDispersionForce = new AmoebaWcaDispersionForce();;
int numberOfParticles = 8;
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);
forces = state.getForces();
energy = state.getPotentialEnergy();
}
void compareForcesEnergy( std::string& testName, double expectedEnergy, double energy,
std::vector<Vec3>& expectedForces,
std::vector<Vec3>& forces, double tolerance, FILE* log ) {
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "%s: expected energy=%14.7e %14.7e\n", testName.c_str(), expectedEnergy, energy );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
(void) fprintf( log, "%6u [%14.7e %14.7e %14.7e] [%14.7e %14.7e %14.7e]\n", ii,
expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
#endif
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( FILE* log ) {
std::string testName = "testWcaDispersionAmmonia";
int numberOfParticles = 8;
std::vector<Vec3> forces;
double energy;
setupAndGetForcesEnergyWcaDispersionAmmonia( forces, energy, log );
std::vector<Vec3> expectedForces(numberOfParticles);
// TINKER-computed values
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, log );
}
int main( int numberOfArguments, char* argv[] ) {
try {
std::cout << "TestCudaAmoebaWcaDispersionForce running test..." << std::endl;
registerAmoebaCudaKernelFactories();
FILE* log = NULL;
// test Wca dispersion force using two ammonia molecules
testWcaDispersionAmmonia( log );
} 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;
}
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