AmoebaHarmonicAngleForce.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.               *
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 * Authors:                                                                   *
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#include "openmm/Force.h"
#include "openmm/OpenMMException.h"
#include "AmoebaHarmonicAngleForce.h"
#include "internal/AmoebaHarmonicAngleForceImpl.h"

using namespace OpenMM;

AmoebaHarmonicAngleForce::AmoebaHarmonicAngleForce() {
    _globalCubicK = _globalQuarticK = _globalPenticK = _globalSexticK = 0.0;
}

int AmoebaHarmonicAngleForce::addAngle(int particle1, int particle2, int particle3,  double length, double quadraticK) {
    angles.push_back(AngleInfo(particle1, particle2, particle3, length, quadraticK));
    return angles.size()-1;
}

void AmoebaHarmonicAngleForce::getAngleParameters(int index, int& particle1, int& particle2, int& particle3,
                                                  double& length, double&  quadraticK ) const {
    particle1       = angles[index].particle1;
    particle2       = angles[index].particle2;
    particle3       = angles[index].particle3;
    length          = angles[index].length;
    quadraticK      = angles[index].quadraticK;
}

void AmoebaHarmonicAngleForce::setAngleParameters(int index, int particle1, int particle2, int particle3, 
                                                  double length, double quadraticK ) {
    angles[index].particle1  = particle1;
    angles[index].particle2  = particle2;
    angles[index].particle3  = particle3;
    angles[index].length     = length;
    angles[index].quadraticK = quadraticK;
}

double AmoebaHarmonicAngleForce::getAmoebaGlobalHarmonicAngleCubic( void ) const {
    return _globalCubicK;
}

void AmoebaHarmonicAngleForce::setAmoebaGlobalHarmonicAngleCubic(double cubicK ) {
    _globalCubicK           = cubicK;
}

double AmoebaHarmonicAngleForce::getAmoebaGlobalHarmonicAngleQuartic( void ) const {
    return _globalQuarticK;
}

void AmoebaHarmonicAngleForce::setAmoebaGlobalHarmonicAngleQuartic(double quarticK ) {
    _globalQuarticK         = quarticK;
}

double AmoebaHarmonicAngleForce::getAmoebaGlobalHarmonicAnglePentic( void ) const {
    return _globalPenticK;
}

void AmoebaHarmonicAngleForce::setAmoebaGlobalHarmonicAnglePentic(double penticK ) {
    _globalPenticK           = penticK;
}

double AmoebaHarmonicAngleForce::getAmoebaGlobalHarmonicAngleSextic( void ) const {
    return _globalSexticK;
}

void AmoebaHarmonicAngleForce::setAmoebaGlobalHarmonicAngleSextic(double sexticK ) {
    _globalSexticK         = sexticK;
}

ForceImpl* AmoebaHarmonicAngleForce::createImpl() {
    return new AmoebaHarmonicAngleForceImpl(*this);
}