AmoebaTorsionForce.cpp

/* -------------------------------------------------------------------------- *
 *                                AmoebaOpenMM                                *
 * -------------------------------------------------------------------------- *
 * 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) 2008-2009 Stanford University and the Authors.      *
 * Authors:                                                                   *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "AmoebaTorsionForce.h"
#include "internal/AmoebaTorsionForceImpl.h"

using namespace OpenMM;

AmoebaTorsionForce::AmoebaTorsionForce() {
}

int AmoebaTorsionForce::addTorsion(int particle1, int particle2, int particle3, int particle4,
                                   std::vector<double>& torsion1, std::vector<double>& torsion2, std::vector<double>& torsion3 ) {
    torsions.push_back(TorsionInfo(particle1, particle2, particle3, particle4, torsion1, torsion2, torsion3));
    return torsions.size()-1;
}

void AmoebaTorsionForce::getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4,
                                               std::vector<double>& torsion1, std::vector<double>& torsion2, std::vector<double>& torsion3 ) const {
    particle1       = torsions[index].particle1;
    particle2       = torsions[index].particle2;
    particle3       = torsions[index].particle3;
    particle4       = torsions[index].particle4;

    torsion1.resize( AmoebaTorsionForce::ParametersPerTorsion );
    torsion2.resize( AmoebaTorsionForce::ParametersPerTorsion );
    torsion3.resize( AmoebaTorsionForce::ParametersPerTorsion );

    for( unsigned int ii = 0; ii < AmoebaTorsionForce::ParametersPerTorsion; ii++ ){
       torsion1[ii]  =  torsions[index].torsionParameters[0][ii];
       torsion2[ii]  =  torsions[index].torsionParameters[1][ii];
       torsion3[ii]  =  torsions[index].torsionParameters[2][ii];
    }   
}

void AmoebaTorsionForce::setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4,
                                              std::vector<double>& torsion1, std::vector<double>& torsion2, std::vector<double>& torsion3 ) {

    torsions[index].particle1  = particle1;
    torsions[index].particle2  = particle2;
    torsions[index].particle3  = particle3;
    torsions[index].particle4  = particle4;

    torsions[index].copyTorsionParameter( 0, torsion1 );
    torsions[index].copyTorsionParameter( 1, torsion2 );
    torsions[index].copyTorsionParameter( 2, torsion3 );
}

ForceImpl* AmoebaTorsionForce::createImpl() {
    return new AmoebaTorsionForceImpl(*this);
}