/usr/include/votca/csg/potentialfunctionlj126.h is in libvotca-csg-dev 1.4.1-1build1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 | /*
* 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 POTENTIALFUNCTIONLJ126_H
#define POTENTIALFUNCTIONLJ126_H
#include <votca/tools/table.h>
#include <boost/numeric/ublas/vector.hpp>
#include <math.h>
#include "potentialfunction.h"
using namespace std;
using namespace votca::tools;
// LJ 12-6 potential class
// with c12,c6 parameters
class PotentialFunctionLJ126 : public PotentialFunction {
public:
PotentialFunctionLJ126(const string& name_,const double min_=0.0,
const double max_=10.0);
~PotentialFunctionLJ126(){};
// 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;
};
#endif
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