/* -------------------------------------------------------------------------- * * 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 "AmoebaSASAForce.h" #include "internal/AmoebaSASAForceImpl.h" using namespace OpenMM; AmoebaSASAForce::AmoebaSASAForce() : probeRadius(0.14) { } int AmoebaSASAForce::addParticle( double radius, double weight) { particles.push_back(ParticleInfo(radius, weight)); return particles.size()-1; } void AmoebaSASAForce::getParticleParameters(int index, double& radius, double& weight) const { radius = particles[index].radius; weight = particles[index].weight; } void AmoebaSASAForce::setParticleParameters(int index, double radius, double weight) { particles[index].radius = radius; particles[index].weight = weight; } double AmoebaSASAForce::getProbeRadius() const { return probeRadius; } void AmoebaSASAForce::setProbeRadius(double distance) { probeRadius = distance; } ForceImpl* AmoebaSASAForce::createImpl() { return new AmoebaSASAForceImpl(*this); }