tabulatedpotential.h

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/*
 * Copyright 2009-2020 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 VOTCA_CSG_TABULATEDPOTENTIAL_H
#define VOTCA_CSG_TABULATEDPOTENTIAL_H
 
#include "analysistool.h"
#include "bondedstatistics.h"
#include <vector>
#include <votca/tools/histogram.h>
 
namespace votca {
namespace csg {
class TabulatedPotential : public AnalysisTool {
 public:
  TabulatedPotential();
  ~TabulatedPotential() override = default;
 
  void Register(std::map<std::string, AnalysisTool *> &lib) override;
 
  void Command(BondedStatistics &bs, const std::string &cmd,
               std::vector<std::string> &args) override;
 
  void Help(const std::string &cmd, std::vector<std::string> &args) override;
 
  void WriteHistogram(BondedStatistics &bs, std::vector<std::string> &args);
  void WritePotential(BondedStatistics &bs, std::vector<std::string> &args);
 
  double getTemperature() const;
 
  std::pair<Index, Index> getSmoothIterations() const;
 
 private:
  bool SetOption_(votca::tools::Histogram::options_t &op,
                  const std::vector<std::string> &args);
 
  bool SetOption_(const std::vector<std::string> &args);
 
  void Smooth_(std::vector<double> &data, bool bPeriodic);
  void BoltzmannInvert_(std::vector<double> &data);
  void CalcForce_(std::vector<double> &U, std::vector<double> &F, double dx,
                  bool bPeriodic);
 
  votca::tools::Histogram::options_t tab_options_;
  votca::tools::Histogram::options_t hist_options_;
 
  Index tab_smooth1_;
  Index tab_smooth2_;
  double Temperature_;
};
}  // namespace csg
}  // namespace votca
#endif  // VOTCA_CSG_TABULATEDPOTENTIAL_H