/*
* 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_KMCLIFETIME_H
#define VOTCA_XTP_KMCLIFETIME_H
// Local VOTCA includes
#include "votca/xtp/kmccalculator.h"
namespace votca {
namespace xtp {
class KMCLifetime final : public KMCCalculator {
public:
KMCLifetime() = default;
~KMCLifetime() = default;
bool WriteToStateFile() const { return false; }
std::string Identify() { return "kmclifetime"; }
protected:
void ParseSpecificOptions(const tools::Property& user_options);
bool Evaluate(Topology& top);
private:
void WriteDecayProbability(std::string filename);
void RunVSSM();
void WriteToTraj(std::fstream& traj, unsigned long insertioncount,
double simtime, const Chargecarrier& affectedcarrier) const;
void ReadLifetimeFile(std::string filename);
std::string _probfile;
bool _do_carrierenergy;
std::string _energy_outputfile;
double _alpha;
unsigned long _outputsteps;
unsigned long _insertions;
std::string _lifetimefile;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_KMCLIFETIME_H