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
1.4.4