/* -------------------------------------------------------------------------- * * 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) 2008-2012 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/CustomExternalForce.h" #include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/CustomExternalForceImpl.h" #include #include #include #include using namespace OpenMM; using std::string; using std::stringstream; using std::vector; CustomExternalForce::CustomExternalForce(const string& energy) : energyExpression(energy) { } const string& CustomExternalForce::getEnergyFunction() const { return energyExpression; } void CustomExternalForce::setEnergyFunction(const std::string& energy) { energyExpression = energy; } int CustomExternalForce::addPerParticleParameter(const string& name) { parameters.push_back(ParticleParameterInfo(name)); return parameters.size()-1; } const string& CustomExternalForce::getPerParticleParameterName(int index) const { ASSERT_VALID_INDEX(index, parameters); return parameters[index].name; } void CustomExternalForce::setPerParticleParameterName(int index, const string& name) { ASSERT_VALID_INDEX(index, parameters); parameters[index].name = name; } int CustomExternalForce::addGlobalParameter(const string& name, double defaultValue) { globalParameters.push_back(GlobalParameterInfo(name, defaultValue)); return globalParameters.size()-1; } const string& CustomExternalForce::getGlobalParameterName(int index) const { ASSERT_VALID_INDEX(index, globalParameters); return globalParameters[index].name; } void CustomExternalForce::setGlobalParameterName(int index, const string& name) { ASSERT_VALID_INDEX(index, globalParameters); globalParameters[index].name = name; } double CustomExternalForce::getGlobalParameterDefaultValue(int index) const { ASSERT_VALID_INDEX(index, globalParameters); return globalParameters[index].defaultValue; } void CustomExternalForce::setGlobalParameterDefaultValue(int index, double defaultValue) { ASSERT_VALID_INDEX(index, globalParameters); globalParameters[index].defaultValue = defaultValue; } int CustomExternalForce::addParticle(int particle, const vector& parameters) { particles.push_back(ParticleInfo(particle, parameters)); return particles.size()-1; } void CustomExternalForce::getParticleParameters(int index, int& particle, std::vector& parameters) const { ASSERT_VALID_INDEX(index, particles); particle = particles[index].particle; parameters = particles[index].parameters; } void CustomExternalForce::setParticleParameters(int index, int particle, const vector& parameters) { ASSERT_VALID_INDEX(index, particles); particles[index].parameters = parameters; particles[index].particle = particle; } ForceImpl* CustomExternalForce::createImpl() const { return new CustomExternalForceImpl(*this); } void CustomExternalForce::updateParametersInContext(Context& context) { dynamic_cast(getImplInContext(context)).updateParametersInContext(getContextImpl(context)); }