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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 407 by mmeineke, Wed Mar 26 20:22:02 2003 UTC vs.
Revision 616 by mmeineke, Tue Jul 15 18:52:16 2003 UTC

# Line 8 | Line 8 | void set_interface_stamps( MakeStamps* ms, Globals* g
8   #include "ReadWrite.hpp"
9  
10   // this routine is defined in BASS_interface.cpp
11 < void set_interface_stamps( MakeStamps* ms, Globals* g );
11 > extern void set_interface_stamps( MakeStamps* ms, Globals* g );
12  
13   class SimSetup{
14  
# Line 16 | Line 16 | class SimSetup{ (public)
16    SimSetup();
17    ~SimSetup();
18  
19 <  void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; }
19 >  void setSimInfo( SimInfo* the_info ) { info = the_info; }
20    void parseFile( char* fileName );
21    void createSim( void );
22  
# Line 27 | Line 27 | class SimSetup{ (public)
27    void receiveParse(void);
28   #endif
29  
30 <  void makeMolecules( void );
30 >  void gatherInfo( void );
31 >  void sysObjectsCreation( void );
32 >  void finalInfoCheck( void );
33 >  void initSystemCoords( void );
34 >  void makeOutNames(void);
35 >  void makeIntegrator(void);
36 >  void initFortran(void);
37  
38 <  void makeAtoms( void );
39 <  void makeBonds( void );
40 <  void makeBends( void );
41 <  void makeTorsions( void );
38 >  void createFF( void );
39 >  void compList( void );
40 >  void calcSysValues( void );
41 >  void makeSysArrays( void );
42  
43 + #ifdef IS_MPI
44 +  void mpiMolDivide( void );
45 +
46 +  int* mol2proc;
47 +  int* molCompType;
48 +
49 + #endif //is_mpi
50 +
51    void initFromBass( void );
52 +  void makeMolecules( void );
53    void makeElement( double x, double y, double z );
54  
55 +  int ensembleCase;
56 +  int ffCase;
57 +
58 +
59    MakeStamps* stamps;
60    Globals* globals;
61    char* inFileName;
62  
63 <  SimInfo* simnfo;
63 >  SimInfo* info;
64  
65    int n_components;
66 +  int globalAtomIndex;
67  
68    char force_field[100];
69    char ensemble[100];
# Line 60 | Line 80 | class SimSetup{ (public)
80  
81    Atom** the_atoms;
82    SRI** the_sris;
83 <  int *the_excludes;
83 >  Exclude** the_excludes;
84    Molecule* the_molecules;
85    ForceFields* the_ff;
86  

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