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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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/** |
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* @file SimCreatorr.hpp |
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* @author tlin |
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* @date 11/02/2004 |
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* @time 12:126am |
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* @version 1.0 |
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*/ |
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#ifndef BRAINS_SIMCREATOR_HPP |
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#define BRAINS_SIMCREATOR_HPP |
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#include "primitives/Molecule.hpp" |
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#include "brans/SimInfo.hpp" |
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#include "types/MakeStamps.hpp" |
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#include "io/Globals.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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/** |
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* @class SimCreator SimCreator.hpp "brains/SimCreator.hpp" |
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* @brief |
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*/ |
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class SimCreator { |
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public: |
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/** |
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* Setup Simulation |
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* @return a pointer to SimInfo |
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* @param mdfile the meta-data file name |
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*/ |
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SimInfo* createSim(char* mdfile); |
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protected: |
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/** |
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* Parses the meta-data file |
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* @param mdfile |
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* @param stamps |
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* @param globals |
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*/ |
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void parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* globals); |
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#ifdef IS_MPI |
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/** |
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* Divide the molecules among the processors |
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*/ |
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void divideMolecules(); |
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#endif //is_mpi |
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/** create the molecules belong to current processor*/ |
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virtual void createMolecules(); |
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/** Sets the global index for atoms, rigidbodies and cutoff groups */ |
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void setGlobalIndex(); |
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private: |
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/** Extracts the molecules stamps and adds them into SimInfo class */ |
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void compList(MakeStamps* stamps, Globals* globals, |
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std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ; |
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/** Initialize fortran, mainly set the cutoff radius and setup*/ |
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void initFortran(SimInfo* info); |
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std::string mdFileName_; //save the meta-data file name which may be used later |
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}; |
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} //end namespace oopse |
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#endif //BRAINS_SIMCREATOR_HPP |
