PeriodicTorsionForce.cpp

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
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 * 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.               *
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 * Authors: Peter Eastman                                                     *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/PeriodicTorsionForce.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/PeriodicTorsionForceImpl.h"

using namespace OpenMM;

PeriodicTorsionForce::PeriodicTorsionForce() : usePeriodic(false) {
}

int PeriodicTorsionForce::addTorsion(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) {
    periodicTorsions.push_back(PeriodicTorsionInfo(particle1, particle2, particle3, particle4, periodicity, phase, k));
    return periodicTorsions.size()-1;
}

void PeriodicTorsionForce::getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& periodicity, double& phase, double& k) const {
    ASSERT_VALID_INDEX(index, periodicTorsions);
    particle1 = periodicTorsions[index].particle1;
    particle2 = periodicTorsions[index].particle2;
    particle3 = periodicTorsions[index].particle3;
    particle4 = periodicTorsions[index].particle4;
    periodicity = periodicTorsions[index].periodicity;
    phase = periodicTorsions[index].phase;
    k = periodicTorsions[index].k;
}

void PeriodicTorsionForce::setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) {
    ASSERT_VALID_INDEX(index, periodicTorsions);
    periodicTorsions[index].particle1 = particle1;
    periodicTorsions[index].particle2 = particle2;
    periodicTorsions[index].particle3 = particle3;
    periodicTorsions[index].particle4 = particle4;
    periodicTorsions[index].periodicity = periodicity;
    periodicTorsions[index].phase = phase;
    periodicTorsions[index].k = k;
}

ForceImpl* PeriodicTorsionForce::createImpl() const {
    return new PeriodicTorsionForceImpl(*this);
}

void PeriodicTorsionForce::updateParametersInContext(Context& context) {
    dynamic_cast<PeriodicTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}

void PeriodicTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
    usePeriodic = periodic;
}

bool PeriodicTorsionForce::usesPeriodicBoundaryConditions() const {
    return usePeriodic;
}