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mcljsimulation.h

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00001 /***************************************************************************************************
00002 *****           Copyright (C) 2005  John Schneiderman <JohnMS@member.fsf.org>                  *****
00003 *****                                                                                          *****
00004 *****           This program is free software; you can redistribute it and/or modify           *****
00005 *****           it under the terms of the GNU General Public License as published by           *****
00006 *****           the Free Software Foundation; either version 2 of the License, or              *****
00007 *****           (at your option) any later version.                                            *****
00008 *****                                                                                          *****
00009 *****           This program is distributed in the hope that it will be useful,                *****
00010 *****           but WITHOUT ANY WARRANTY; without even the implied warranty of                 *****
00011 *****           MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the                  *****
00012 *****           GNU General Public License for more details.                                   *****
00013 *****                                                                                          *****
00014 *****           You should have received a copy of the GNU General Public License              *****
00015 *****           along with this program; if not, write to the Free Software                    *****
00016 *****           Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301  USA     *****
00017 ***************************************************************************************************/
00018 #ifndef MONTECARLOSIMULATION_H
00019 #define MONTECARLOSIMULATION_H
00020 #include "mcsimulation.h"
00021 
00022 class Atom;
00023 class Cluster;
00024 class ConfigurationDatabase;
00025 class Coordinate;
00026 
00032 class MCLJ_Simulation: public MC_Simulation
00033 {
00034 public:
00039     MCLJ_Simulation(const ConfigurationDatabase &conf);
00049     virtual void run(Cluster& cluster, string currentRun, string previousRun);
00050 
00051 protected:
00057     virtual double findLastStep(string previousRun) const;
00058 
00059 private:
00061     double m_potentialEnergy;
00062 
00067     Coordinate generateDistanceToMove() const;
00074     bool isAcceptableMove(double potentialEnergyDifference) const;
00082     double potentialEnergyDifference(const Cluster &cluster, const Atom &examinedAtom, const Coordinate &testPosition) const;
00083 };
00084 #endif

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