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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 POTENTIALFUNCTIONLJG_H
#define	POTENTIALFUNCTIONLJG_H
#include "potentialfunction.h"

// LJ 12-6 potential class
// with c12,c6 parameters
class PotentialFunctionLJG : public PotentialFunction {
public:
    PotentialFunctionLJG(const string& name_,const double min_ = 0.0,
            const double max_ = 10.0);
    ~PotentialFunctionLJG() {};
    // 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	/* POTFUNCTION_LJG_H */