potentialfunctionlj126.h 1.48 KB
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/*
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 * Copyright 2009-2019 The VOTCA Development Team (http://www.votca.org)
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 *
 * 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.
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 *
 */

#ifndef POTENTIALFUNCTIONLJ126_H
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#define POTENTIALFUNCTIONLJ126_H
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#include "potentialfunction.h"
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#include <math.h>
#include <votca/tools/table.h>
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namespace votca {
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namespace csg {
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// LJ 12-6 potential class
// with c12,c6 parameters
class PotentialFunctionLJ126 : public PotentialFunction {
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 public:
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  PotentialFunctionLJ126(const std::string &name_, const double min_ = 0.0,
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                         const double max_ = 10.0);
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  ~PotentialFunctionLJ126() override = default;
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  // calculate function value for given r
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  double CalculateF(const double r) const override;
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  // calculate first derivative w.r.t. ith parameter
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  double CalculateDF(const int i, const double r) const override;
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  // calculate second derivative w.r.t. ith parameter
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  double CalculateD2F(const int i, const int j, const double r) const override;
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};
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}  // namespace csg
}  // namespace votca
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#endif