/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit. * * See https://openmm.org/development. * * * * Portions copyright (c) 2025-2026 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/PythonForce.h" #include "openmm/internal/PythonForceImpl.h" using namespace OpenMM; using namespace std; PythonForce::PythonForce(PythonForceComputation* computation, const map& globalParameters, const vector& particles) : computation(computation), globalParameters(globalParameters), usePeriodic(false), particles(particles) { } PythonForce::~PythonForce() { delete computation; } const PythonForceComputation& PythonForce::getComputation() const { return *computation; } const map& PythonForce::getGlobalParameters() const { return globalParameters; } void PythonForce::setParticles(const std::vector& particles) { this->particles = particles; } bool PythonForce::usesPeriodicBoundaryConditions() const { return usePeriodic; } void PythonForce::setUsesPeriodicBoundaryConditions(bool periodic) { usePeriodic = periodic; } const vector& PythonForce::getPickledFunction() const { return pickled; } void PythonForce::setPickledFunction(char* function, int length) { pickled.clear(); for (int i = 0; i < length; i++) pickled.push_back(function[i]); } ForceImpl* PythonForce::createImpl() const { return new PythonForceImpl(*this); }