/usr/include/votca/csg/potentialfunctioncbspl.h is in libvotca-csg-dev 1.4.1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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* Copyright 2009-2016 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#ifndef POTENTIALFUNCTIONCBSPL_H
#define POTENTIALFUNCTIONCBSPL_H
#include <votca/tools/table.h>
#include <boost/numeric/ublas/vector.hpp>
#include <boost/numeric/ublas/matrix.hpp>
#include <math.h>
#include "potentialfunction.h"
using namespace std;
using namespace votca::tools;
class PotentialFunctionCBSPL : public PotentialFunction {
public:
PotentialFunctionCBSPL(const string& name_,const int nlam_,
const double min_=0.0, const double max_=10.0);
~PotentialFunctionCBSPL(){}
// calculate function value for given r
double CalculateF (const double r) const;
// calculate first derivative w.r.t. ith parameter
double CalculateDF(const int i, const double r) const;
// calculate second derivative w.r.t. ith parameter
double CalculateD2F(const int i, const int j, const double r) const;
int getOptParamSize() const ;
void setParam(string filename);
void SaveParam(const string& filename);
void SavePotTab(const string& filename, const double step);
void SavePotTab(const string& filename, const double step, const double rmin, const double rcut);
void setOptParam(const int i, const double val);
double getOptParam(const int i) const;
void extrapolExclParam();
protected:
// exclude these many first coefficients from optimization
// since the region relevant to these coefficients is not sampled
// the value of _nexcl is determined from rmin
int _nexcl;
// fix these many coeff near the cut-off to zero to ensure
// zero potential and force values near cut-off
int _ncutcoeff;
int _nbreak;
double _dr;
ub::vector<double> _rbreak;
ub::matrix<double> _M;
};
#endif
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