/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit. * * See https://openmm.org/development. * * * * Portions copyright (c) 2025 Stanford University and the Authors. * * Authors: Peter Eastman, Evan Pretti * * 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/LCPOForce.h" #include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/LCPOForceImpl.h" using namespace OpenMM; using namespace std; LCPOForce::LCPOForce() : usePeriodic(false), surfaceTension(1.0) { } void LCPOForce::setUsesPeriodicBoundaryConditions(bool periodic) { usePeriodic = periodic; } double LCPOForce::getSurfaceTension() const { return surfaceTension; } void LCPOForce::setSurfaceTension(double surfaceTension) { this->surfaceTension = surfaceTension; } int LCPOForce::getNumParticles() const { return particles.size(); } int LCPOForce::addParticle(double radius, double p1, double p2, double p3, double p4) { particles.push_back(ParticleInfo(radius, p1, p2, p3, p4)); return particles.size() - 1; } void LCPOForce::getParticleParameters(int index, double& radius, double& p1, double& p2, double& p3, double& p4) const { ASSERT_VALID_INDEX(index, particles); const ParticleInfo& info = particles[index]; radius = info.radius; p1 = info.p1; p2 = info.p2; p3 = info.p3; p4 = info.p4; } void LCPOForce::setParticleParameters(int index, double radius, double p1, double p2, double p3, double p4) { ASSERT_VALID_INDEX(index, particles); ParticleInfo& info = particles[index]; info.radius = radius; info.p1 = p1; info.p2 = p2; info.p3 = p3; info.p4 = p4; } void LCPOForce::updateParametersInContext(Context& context) { dynamic_cast(getImplInContext(context)).updateParametersInContext(getContextImpl(context)); } bool LCPOForce::usesPeriodicBoundaryConditions() const { return usePeriodic; } ForceImpl* LCPOForce::createImpl() const { return new LCPOForceImpl(*this); }