ClusterSim: simulations/mdljsimulation.h Source File

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 _MDLJ_SIMULATION_
00019 #define _MDLJ_SIMULATION_
00020 #include "mdsimulation.h"
00021 
00022 class ConfigurationDatabase;
00023 
00030 class MDLJ_Simulation:public MD_Simulation
00031 {
00032 public:
00037     MDLJ_Simulation(const ConfigurationDatabase &conf);
00042     double reducedPotentialEnergy() const;
00047     double reducedKineticEnergy() const;
00052     double reducedTotalEnergy() const;
00062     virtual void run(Cluster &cluster, string currentRun, string prevRun);
00066     void clear();
00067 
00068 protected:
00073     void adjustPosCenMass(Cluster &cluster) const;
00078     void calculatePositions(Cluster &cluster) const;
00083     void calculateVelocities(Cluster &cluster) const;
00088     void calculateAccelerations(Cluster &cluster) const;
00094     virtual double findLastStep(string baseName) const;
00095 
00096 private:
00098     double m_reducedPotentialEnergy;
00100     double m_reducedKineticEnergy;
00102     double m_reducedEnergyTotal;
00103 };
00104 #endif