mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
110 lines
4.9 KiB
C++
110 lines
4.9 KiB
C++
/* -------------------------------------------------------------------------- *
|
|
* OpenMM *
|
|
* -------------------------------------------------------------------------- *
|
|
* This is part of the OpenMM molecular simulation toolkit. *
|
|
* See https://openmm.org/development. *
|
|
* *
|
|
* Portions copyright (c) 2008-2024 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 "openmm/internal/AssertionUtilities.h"
|
|
#include "openmm/Context.h"
|
|
#include "ReferencePlatform.h"
|
|
#include "openmm/HarmonicAngleForce.h"
|
|
#include "openmm/HarmonicBondForce.h"
|
|
#include "openmm/PeriodicTorsionForce.h"
|
|
#include "openmm/RBTorsionForce.h"
|
|
#include "openmm/System.h"
|
|
#include "openmm/VerletIntegrator.h"
|
|
#include "SimTKOpenMMRealType.h"
|
|
#include "sfmt/SFMT.h"
|
|
#include <iostream>
|
|
#include <vector>
|
|
|
|
using namespace OpenMM;
|
|
using namespace std;
|
|
|
|
const double TOL = 1e-4;
|
|
|
|
/**
|
|
* This tests a system with multiple forces, to make sure BondedUtilities is
|
|
* processing them correctly.
|
|
*/
|
|
void testForces() {
|
|
const int numParticles = 100;
|
|
System system;
|
|
for (int i = 0; i < numParticles; i++)
|
|
system.addParticle(1.0);
|
|
HarmonicBondForce* bonds = new HarmonicBondForce();
|
|
for (int i = 0; i < numParticles-1; i++)
|
|
bonds->addBond(i, i+1, 1.0, 1.5);
|
|
system.addForce(bonds);
|
|
HarmonicAngleForce* angles = new HarmonicAngleForce();
|
|
for (int i = 0; i < numParticles-2; i++)
|
|
angles->addAngle(i, i+1, i+2, 2.0, 1.5);
|
|
system.addForce(angles);
|
|
PeriodicTorsionForce* periodic = new PeriodicTorsionForce();
|
|
for (int i = 0; i < numParticles-3; i++)
|
|
periodic->addTorsion(i, i+1, i+2, i+3, 2, PI_M/3, 1.1);
|
|
system.addForce(periodic);
|
|
RBTorsionForce* rb = new RBTorsionForce();
|
|
for (int i = 0; i < numParticles-3; i += 3)
|
|
rb->addTorsion(i, i+1, i+2, i+3, 1.0, 1.1, 1.2, 0.3, 0.4, 0.5);
|
|
system.addForce(rb);
|
|
ReferencePlatform ref;
|
|
VerletIntegrator integrator1(0.01);
|
|
Context context1(system, integrator1, ref);
|
|
VerletIntegrator integrator2(0.01);
|
|
Context context2(system, integrator2, platform);
|
|
OpenMM_SFMT::SFMT sfmt;
|
|
init_gen_rand(0, sfmt);
|
|
vector<Vec3> positions(numParticles);
|
|
for (int i = 0; i < numParticles; i++)
|
|
positions[i] = Vec3(i, genrand_real2(sfmt), genrand_real2(sfmt));
|
|
context1.setPositions(positions);
|
|
context2.setPositions(positions);
|
|
State state1 = context1.getState(State::Forces | State::Energy);
|
|
State state2 = context2.getState(State::Forces | State::Energy);
|
|
const vector<Vec3>& forces1 = state1.getForces();
|
|
const vector<Vec3>& forces2 = state2.getForces();
|
|
for (int i = 0; i < numParticles; i++)
|
|
ASSERT_EQUAL_VEC(forces1[i], forces2[i], TOL);
|
|
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), TOL);
|
|
}
|
|
|
|
void runPlatformTests();
|
|
|
|
int main(int argc, char* argv[]) {
|
|
try {
|
|
initializeTests(argc, argv);
|
|
testForces();
|
|
runPlatformTests();
|
|
}
|
|
catch(const exception& e) {
|
|
cout << "exception: " << e.what() << endl;
|
|
return 1;
|
|
}
|
|
cout << "Done" << endl;
|
|
return 0;
|
|
}
|