/* -------------------------------------------------------------------------- * * 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) 2014 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/TabulatedFunction.h" #include "openmm/OpenMMException.h" using namespace OpenMM; using namespace std; Continuous1DFunction::Continuous1DFunction(const std::vector& values, double min, double max) { if (max <= min) throw OpenMMException("Continuous1DFunction: max <= min for a tabulated function."); if (values.size() < 2) throw OpenMMException("Continuous1DFunction: a tabulated function must have at least two points"); this->values = values; this->min = min; this->max = max; } void Continuous1DFunction::getFunctionParameters(std::vector& values, double& min, double& max) const { values = this->values; min = this->min; max = this->max; } void Continuous1DFunction::setFunctionParameters(const std::vector& values, double min, double max) { if (max <= min) throw OpenMMException("Continuous1DFunction: max <= min for a tabulated function."); if (values.size() < 2) throw OpenMMException("Continuous1DFunction: a tabulated function must have at least two points"); this->values = values; this->min = min; this->max = max; }