kmcmultiple.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.
 *
 */
 
#pragma once
#ifndef VOTCA_XTP_KMCMULTIPLE_H
#define VOTCA_XTP_KMCMULTIPLE_H
 
// Standard includes
#include <fstream>
 
// Local VOTCA includes
#include "votca/xtp/kmccalculator.h"
 
namespace votca {
namespace xtp {
 
class KMCMultiple final : public KMCCalculator {
 public:
  KMCMultiple() = default;
  ~KMCMultiple() = default;
  bool WriteToStateFile() const { return false; }
  std::string Identify() const { return "kmcmultiple"; }
 
 protected:
  void ParseSpecificOptions(const tools::Property& user_options);
  bool Evaluate(Topology& top);
 
 private:
  void RunVSSM();
  void PrintChargeVelocity(double simtime);
 
  void PrintDiagDandMu(const Eigen::Matrix3d& avgdiffusiontensor,
                       double simtime, unsigned long step);
 
  void WriteToEnergyFile(std::fstream& tfile, double simtime,
                         unsigned long step) const;
 
  void WriteToTrajectory(std::fstream& traj,
                         std::vector<Eigen::Vector3d>& startposition,
                         double simtime, unsigned long step) const;
 
  void PrintDiffandMu(const Eigen::Matrix3d& avgdiffusiontensor, double simtime,
                      unsigned long step);
 
  double runtime_;
  double outputtime_;
  std::string timefile_ = "";
  Index intermediateoutput_frequency_ = 10000;
  unsigned long diffusionresolution_ = 1000;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_KMCMULTIPLE_H