/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * 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: 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/Force.h" #include "openmm/OpenMMException.h" #include "openmm/HarmonicAngleForce.h" #include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/HarmonicAngleForceImpl.h" using namespace OpenMM; HarmonicAngleForce::HarmonicAngleForce() { } int HarmonicAngleForce::addAngle(int particle1, int particle2, int particle3, double angle, double k) { angles.push_back(AngleInfo(particle1, particle2, particle3, angle, k)); return angles.size()-1; } void HarmonicAngleForce::getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& angle, double& k) const { ASSERT_VALID_INDEX(index, angles); particle1 = angles[index].particle1; particle2 = angles[index].particle2; particle3 = angles[index].particle3; angle = angles[index].angle; k = angles[index].k; } void HarmonicAngleForce::setAngleParameters(int index, int particle1, int particle2, int particle3, double angle, double k) { ASSERT_VALID_INDEX(index, angles); angles[index].particle1 = particle1; angles[index].particle2 = particle2; angles[index].particle3 = particle3; angles[index].angle = angle; angles[index].k = k; } ForceImpl* HarmonicAngleForce::createImpl() { return new HarmonicAngleForceImpl(*this); } void HarmonicAngleForce::updateParametersInContext(Context& context) { dynamic_cast(getImplInContext(context)).updateParametersInContext(getContextImpl(context)); }