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# SplineFitter.h

    00001 #ifndef OPENMM_SPLINEFITTER_H_
    00002 #define OPENMM_SPLINEFITTER_H_
    00003
    00004 /* -------------------------------------------------------------------------- *
    00005  *                                   OpenMM                                   *
    00006  * -------------------------------------------------------------------------- *
    00007  * This is part of the OpenMM molecular simulation toolkit originating from   *
    00008  * Simbios, the NIH National Center for Physics-Based Simulation of           *
    00009  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
    00010  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
    00011  *                                                                            *
    00012  * Portions copyright (c) 2010-2014 Stanford University and the Authors.      *
    00013  * Authors: Peter Eastman                                                     *
    00014  * Contributors:                                                              *
    00015  *                                                                            *
    00016  * Permission is hereby granted, free of charge, to any person obtaining a    *
    00017  * copy of this software and associated documentation files (the "Software"), *
    00018  * to deal in the Software without restriction, including without limitation  *
    00019  * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
    00020  * and/or sell copies of the Software, and to permit persons to whom the      *
    00021  * Software is furnished to do so, subject to the following conditions:       *
    00022  *                                                                            *
    00023  * The above copyright notice and this permission notice shall be included in *
    00024  * all copies or substantial portions of the Software.                        *
    00025  *                                                                            *
    00026  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
    00027  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
    00028  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
    00029  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
    00030  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
    00031  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
    00032  * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
    00033  * -------------------------------------------------------------------------- */
    00034
    00035 #include "windowsExport.h"
    00036 #include <vector>
    00037
    00038 namespace OpenMM {
    00039
    00044 class OPENMM_EXPORT SplineFitter {
    00045 public:
    00056     static void createNaturalSpline(const std::vector<double>& x, const std::vector<double>& y, std::vector<double>& deriv);
    00068     static void createPeriodicSpline(const std::vector<double>& x, const std::vector<double>& y, std::vector<double>& deriv);
    00078     static double evaluateSpline(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& deriv, double t);
    00088     static double evaluateSplineDerivative(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& deriv, double t);
    00101     static void create2DNaturalSpline(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& values, std::vector<std::vector<double> >& c);
    00113     static double evaluate2DSpline(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& values, const std::vector<std::vector<double> >& c, double u, double v);
    00126     static void evaluate2DSplineDerivatives(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& values, const std::vector<std::vector<double> >& c, double u, double v, double& dx, double& dy);
    00142     static void create3DNaturalSpline(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& z, const std::vector<double>& values, std::vector<std::vector<double> >& c);
    00156     static double evaluate3DSpline(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& z, const std::vector<double>& values, const std::vector<std::vector<double> >& c, double u, double v, double w);
    00172     static void evaluate3DSplineDerivatives(const std::vector<double>& x, const std::vector<double>& y, const std::vector<double>& z, const std::vector<double>& values, const std::vector<std::vector<double> >& c, double u, double v, double w, double& dx, double& dy, double &dz);
    00173 private:
    00174     static void solveTridiagonalMatrix(const std::vector<double>& a, const std::vector<double>& b, const std::vector<double>& c, const std::vector<double>& rhs, std::vector<double>& sol);
    00175 };
    00176
    00177 } // namespace OpenMM
    00178
    00179 #endif /*OPENMM_SPLINEFITTER_H_*/