/usr/include/votca/csg/potentialfunction.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 POTENTIALFUNCTION_H
#define POTENTIALFUNCTION_H
#include <votca/tools/table.h>
#include <boost/numeric/ublas/vector.hpp>
#include <boost/lexical_cast.hpp>
#include <cstdlib>
#include <math.h>
#include <iostream>
#include <fstream>
#include <stdio.h>
#include <sstream>
using namespace std;
using namespace votca::tools;
class PotentialFunction {
public:
virtual ~PotentialFunction() {}
// read parameters from the input file
virtual void setParam(string filename);
// save parameters to the file
virtual void SaveParam(const string& filename);
// write potential table
virtual void SavePotTab(const string& filename, const double step);
// write potential table for specified interval
virtual void SavePotTab(const string& filename, const double step,
const double rmin, const double rcut);
// set all parameters
void setParam(const ub::vector<double> param){ _lam = param; }
// set ith parameter
void setParam(const int i, const double val) { _lam(i) = val; }
// set ith parameter among those to be optimized
virtual void setOptParam(const int i, const double val) {
setParam(i,val);
}
// set minimum r value to avoid large values
void setMinDist(const double min) { _min = min; }
// set cut-off value
void setCutOffDist(const double cutoff) { _cut_off = cutoff; }
// calculate function
virtual double CalculateF (const double r) const = 0;
// calculate first derivative w.r.t. ith parameter
virtual double CalculateDF(const int i, const double r) const = 0;
// calculate second derivative w.r.t. ith parameter
virtual double CalculateD2F(const int i, const int j, const double r) const = 0;
// return parameter
ub::vector<double>& Params() { return _lam; }
// return ith parameter
double getParam(const int i) const { return _lam(i); }
// return ith parameter among those to be optimized
virtual double getOptParam(const int i) const {
return getParam(i);
}
// return size of parameters
int getParamSize() const { return _lam.size(); }
// return size of parameters to be optimized
virtual int getOptParamSize() const { return getParamSize();}
// return cut-off value
double getCutOff() const { return _cut_off; }
double getMinDist() const { return _min; }
protected:
PotentialFunction(const string& name_,const int nlam_,const double min_,const double max_);
string _name;
ub::vector<double> _lam;
double _cut_off;
double _min;
};
#endif
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