/* -------------------------------------------------------------------------- * * 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) 2012-2021 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/Context.h" #include "openmm/Force.h" #include "openmm/OpenMMException.h" #include "openmm/internal/ContextImpl.h" #include "openmm/internal/ForceImpl.h" #include "openmm/serialization/SerializationProxy.h" #include using namespace OpenMM; using namespace std; int Force::getForceGroup() const { return forceGroup; } void Force::setForceGroup(int group) { if (group < 0 || group > 31) throw OpenMMException("Force group must be between 0 and 31"); forceGroup = group; } const string& Force::getName() const { if (name.size() == 0) { // The name hasn't been set yet, so initialize it to the class name. We first // try to use a SerializationProxy to get the name. If none is registered, // we use the mangled name generated by the compiler. (We can't do this in the // constructor, because typeid() doesn't work properly in constructors.) Force& thisRef = *const_cast(this); try { thisRef.name = SerializationProxy::getProxy(typeid(*this)).getTypeName(); } catch (...) { thisRef.name = typeid(*this).name(); } } return name; } void Force::setName(const string& name) { this->name = name; } bool Force::usesPeriodicBoundaryConditions() const { throw OpenMMException("usesPeriodicBoundaryConditions is not implemented"); } ForceImpl& Force::getImplInContext(Context& context) const { for (auto impl : context.getImpl().getForceImpls()) if (&impl->getOwner() == this) return *impl; throw OpenMMException("getImplInContext: This Force is not present in the Context"); } const ForceImpl& Force::getImplInContext(const Context& context) const { for (auto impl : context.getImpl().getForceImpls()) if (&impl->getOwner() == this) return *impl; throw OpenMMException("getImplInContext: This Force is not present in the Context"); } ContextImpl& Force::getContextImpl(Context& context) const { return context.getImpl(); }