/* -------------------------------------------------------------------------- * * 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 "ReferenceTabulatedFunction.h" #include "openmm/OpenMMException.h" #include "openmm/internal/SplineFitter.h" using namespace OpenMM; using namespace std; using Lepton::CustomFunction; extern "C" CustomFunction* createReferenceTabulatedFunction(const TabulatedFunction& function) { if (dynamic_cast(&function) != NULL) return new ReferenceContinuous1DFunction(dynamic_cast(function)); if (dynamic_cast(&function) != NULL) return new ReferenceDiscrete1DFunction(dynamic_cast(function)); throw OpenMMException("createReferenceTabulatedFunction: Unknown function type"); } ReferenceContinuous1DFunction::ReferenceContinuous1DFunction(const Continuous1DFunction& function) : function(function) { function.getFunctionParameters(values, min, max); int numValues = values.size(); x.resize(numValues); for (int i = 0; i < numValues; i++) x[i] = min+i*(max-min)/(numValues-1); SplineFitter::createNaturalSpline(x, values, derivs); } int ReferenceContinuous1DFunction::getNumArguments() const { return 1; } double ReferenceContinuous1DFunction::evaluate(const double* arguments) const { double t = arguments[0]; if (t < min || t > max) return 0.0; return SplineFitter::evaluateSpline(x, values, derivs, t); } double ReferenceContinuous1DFunction::evaluateDerivative(const double* arguments, const int* derivOrder) const { double t = arguments[0]; if (t < min || t > max) return 0.0; return SplineFitter::evaluateSplineDerivative(x, values, derivs, t); } CustomFunction* ReferenceContinuous1DFunction::clone() const { return new ReferenceContinuous1DFunction(function); } ReferenceDiscrete1DFunction::ReferenceDiscrete1DFunction(const Discrete1DFunction& function) : function(function) { function.getFunctionParameters(values); } int ReferenceDiscrete1DFunction::getNumArguments() const { return 1; } double ReferenceDiscrete1DFunction::evaluate(const double* arguments) const { int t = (int) arguments[0]; if (t < 0 || t >= values.size()) throw OpenMMException("ReferenceDiscrete1DFunction: argument out of range"); return values[t]; } double ReferenceDiscrete1DFunction::evaluateDerivative(const double* arguments, const int* derivOrder) const { return 0.0; } CustomFunction* ReferenceDiscrete1DFunction::clone() const { return new ReferenceDiscrete1DFunction(function); }