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root/group/branches/new_design/OOPSE-4/src/brains/SimCreator.hpp
Revision: 1733
Committed: Fri Nov 12 06:19:04 2004 UTC (19 years, 8 months ago) by tim
File size: 2945 byte(s)
Log Message:
OOPSE = Object-Obfuscated Parallel Simulation Engine

File Contents

# Content
1 /*
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 #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 namespace oopse {
45
46 /**
47 * @class SimCreator SimCreator.hpp "brains/SimCreator.hpp"
48 * @brief
49 */
50 class SimCreator {
51 public:
52
53 /**
54 * Setup Simulation
55 * @return a pointer to SimInfo
56 * @param mdfile the meta-data file name
57 */
58 SimInfo* createSim(char* mdfile);
59
60 protected:
61
62 /**
63 * Parses the meta-data file
64 * @param mdfile
65 * @param stamps
66 * @param globals
67 */
68 void parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* globals);
69
70 #ifdef IS_MPI
71 /**
72 * Divide the molecules among the processors
73 */
74 void divideMolecules();
75 #endif //is_mpi
76
77 /** create the molecules belong to current processor*/
78 virtual void createMolecules();
79
80 /** Sets the global index for atoms, rigidbodies and cutoff groups */
81 void setGlobalIndex();
82
83 private:
84
85 /** Extracts the molecules stamps and adds them into SimInfo class */
86 void compList(MakeStamps* stamps, Globals* globals,
87 std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ;
88
89 /** Initialize fortran, mainly set the cutoff radius and setup*/
90 void initFortran(SimInfo* info);
91
92 std::string mdFileName_; //save the meta-data file name which may be used later
93 };
94
95 } //end namespace oopse
96 #endif //BRAINS_SIMCREATOR_HPP