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Comparing branches/new_design/OOPSE-4/src/brains/SimCreator.hpp (file contents):
Revision 1806 by tim, Tue Nov 30 19:58:25 2004 UTC vs.
Revision 1807 by tim, Tue Nov 30 22:43:51 2004 UTC

# Line 41 | Line 41 | namespace oopse {
41   #include "io/Globals.hpp"
42   #include "UseTheForce/ForceField.hpp"
43  
44 + // this routine is defined in BASS_interface.cpp
45 + //another OOPS
46 + extern void set_interface_stamps( MakeStamps* ms, Globals* g );
47 +
48   namespace oopse {
49  
50   /**
# Line 58 | Line 62 | class SimCreator {
62           */
63          SimInfo* createSim(const std::string & mdFileName);
64          
65 <    protected:
66 <
65 >    private:
66 >        
67          /**
68           * Parses the meta-data file
69           * @param mdfile
# Line 68 | Line 72 | class SimCreator {
72           */
73          void parseFile(const std::string mdFileName,  MakeStamps* stamps, Globals* globals);
74  
71 – #ifdef IS_MPI
72 –        /**
73 –         * Divide the molecules among the processors
74 –         */
75 –        void divideMolecules();
76 – #endif //is_mpi
75  
76          /** create the molecules belong to current processor*/
77 <        virtual void createMolecules();
77 >        virtual void createMolecules(SimInfo* info);
78  
79          /**
80           * Sets the global index for atoms, rigidbodies and cutoff groups and fill up
# Line 84 | Line 82 | class SimCreator {
82           * global index to the global index of the groups (or molecules) they belong to.
83           * These array are never changed during the simulation.
84           */
85 <        void setGlobalIndex();
86 <            
87 <    private:
85 >        void setGlobalIndex(SimInfo* info);
86 >
87 >        void gatherParameters(SimInfo *info, const std::string& mdfile);            
88 >
89          
90          /** Extracts the molecules stamps and adds them into SimInfo class */
91          void compList(MakeStamps* stamps,  Globals* globals,
92                                       std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ;
93 <        
93 >
94 >        /**
95 >         * Divide the molecules among the processors
96 >         */
97 >        
98 >        void divideMolecules(SimInfo* info);
99 >
100 >        /** Load initial coordinates */
101 >        void loadCoordinates(SimInfo* info);    
102 >
103          std::string mdFileName_;  //save the meta-data file name which may be used later
104   };
105  

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