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 MDSIMULATION_H 00019 #define MDSIMULATION_H 00020 #include "basesimulation.h" 00021 #include "cluster.h" 00022 00023 class ConfigurationDatabase; 00024 00030 class MD_Simulation:public BaseSimulation 00031 { 00032 public: 00037 MD_Simulation(const ConfigurationDatabase &conf); 00041 void clear(); 00042 00043 protected: 00047 double m_temperature; 00051 double m_timeStep; 00055 double m_accumPotentialTotal; 00059 double m_accumKineticTotal; 00063 double m_accumEnergyTotal; 00067 double m_accumPotentialSQ; 00071 double m_accumKineticSQ; 00075 double m_accumEnergySQ; 00076 00082 void writeAverages(ostream &out, const Cluster &cluster); 00083 }; 00084 #endif
1.4.4