src/brains/SimCreator.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */
 
 /**
  * @file SimCreatorr.hpp
  * @author tlin
  * @date 11/02/2004
  * @time 12:126am
  * @version 1.0
  */

#ifndef BRAINS_SIMCREATOR_HPP
#define BRAINS_SIMCREATOR_HPP


#include "primitives/Molecule.hpp"
#include "brans/SimInfo.hpp"
#include "types/MakeStamps.hpp"
#include "io/Globals.hpp"
#include "UseTheForce/ForceField.hpp"

namespace oopse {

/**
 * @class SimCreator SimCreator.hpp "brains/SimCreator.hpp"
 * The only responsibility of SimCreator is to parse the meta-data file and create a SimInfo
 * instance based on the information returned by parser. 
 */
class SimCreator {
    public:

        /**
         * Setup Simulation
         * @return a pointer to SimInfo
         * @param mdfile the meta-data file name
         */
        SimInfo* createSim(const std::string & mdFileName);
        
    protected:

        /**
         * Parses the meta-data file
         * @param mdfile
         * @param stamps
         * @param globals
         */
        void parseFile(const std::string mdFileName,  MakeStamps* stamps, Globals* globals);

#ifdef IS_MPI
        /**
         * Divide the molecules among the processors 
         */
        void divideMolecules();
#endif //is_mpi

        /** create the molecules belong to current processor*/
        virtual void createMolecules();

        /** 
         * Sets the global index for atoms, rigidbodies and cutoff groups and fill up
         * globalGroupMembership and globalMolMembership arrays which map atoms'
         * global index to the global index of the groups (or molecules) they belong to.
         * These array are never changed during the simulation.
         */
        void setGlobalIndex();
            
    private:
        
        /** Extracts the molecules stamps and adds them into SimInfo class */
        void compList(MakeStamps* stamps,  Globals* globals, 
                                     std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ;
        
        std::string mdFileName_;  //save the meta-data file name which may be used later
};

} //end namespace oopse
#endif //BRAINS_SIMCREATOR_HPP
Revision:	1775
Committed:	Wed Nov 24 17:42:37 2004 UTC (19 years, 9 months ago) by tim
File size:	3263 byte(s)
Log Message:	add SetForceManager method to integrator
#	User	Rev	Content
1	tim	1703	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26			/**
27			* @file SimCreatorr.hpp
28			* @author tlin
29			* @date 11/02/2004
30			* @time 12:126am
31			* @version 1.0
32			*/
33
34			#ifndef BRAINS_SIMCREATOR_HPP
35			#define BRAINS_SIMCREATOR_HPP
36
37
38	tim	1712	#include "primitives/Molecule.hpp"
39			#include "brans/SimInfo.hpp"
40			#include "types/MakeStamps.hpp"
41			#include "io/Globals.hpp"
42			#include "UseTheForce/ForceField.hpp"
43
44	tim	1703	namespace oopse {
45
46			/**
47			* @class SimCreator SimCreator.hpp "brains/SimCreator.hpp"
48	tim	1738	* The only responsibility of SimCreator is to parse the meta-data file and create a SimInfo
49			* instance based on the information returned by parser.
50	tim	1703	*/
51			class SimCreator {
52			public:
53	tim	1712
54	tim	1733	/**
55			* Setup Simulation
56			* @return a pointer to SimInfo
57			* @param mdfile the meta-data file name
58			*/
59	tim	1775	SimInfo* createSim(const std::string & mdFileName);
60	tim	1703
61			protected:
62	tim	1713
63	tim	1733	/**
64			* Parses the meta-data file
65			* @param mdfile
66			* @param stamps
67			* @param globals
68			*/
69			void parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* globals);
70
71	tim	1713	#ifdef IS_MPI
72	tim	1733	/**
73			* Divide the molecules among the processors
74			*/
75	tim	1727	void divideMolecules();
76	tim	1713	#endif //is_mpi
77	tim	1725
78	tim	1733	/** create the molecules belong to current processor*/
79			virtual void createMolecules();
80
81	tim	1735	/**
82			* Sets the global index for atoms, rigidbodies and cutoff groups and fill up
83			* globalGroupMembership and globalMolMembership arrays which map atoms'
84			* global index to the global index of the groups (or molecules) they belong to.
85			* These array are never changed during the simulation.
86			*/
87	tim	1733	void setGlobalIndex();
88	tim	1713
89	tim	1719	private:
90	tim	1733
91			/** Extracts the molecules stamps and adds them into SimInfo class */
92			void compList(MakeStamps* stamps, Globals* globals,
93			std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ;
94	tim	1735
95	tim	1733	std::string mdFileName_; //save the meta-data file name which may be used later
96	tim	1703	};
97
98			} //end namespace oopse
99			#endif //BRAINS_SIMCREATOR_HPP