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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 6 | Line 6
6   #include "ForceFields.hpp"
7   #include "SimInfo.hpp"
8   #include "ReadWrite.hpp"
9 + #include "AllIntegrator.hpp"
10  
11   // this routine is defined in BASS_interface.cpp
12 < void set_interface_stamps( MakeStamps* ms, Globals* g );
12 > extern void set_interface_stamps( MakeStamps* ms, Globals* g );
13  
14   class SimSetup{
15  
# Line 16 | Line 17 | class SimSetup{ (public)
17    SimSetup();
18    ~SimSetup();
19  
20 <  void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; }
20 >  void setSimInfo( SimInfo* the_info ) { info = the_info; }
21 >  void setSimInfo( SimInfo* the_info, int theNinfo );
22 >  void suspendInit( void ) { initSuspend = true; }  
23    void parseFile( char* fileName );
24    void createSim( void );
25  
# Line 27 | Line 30 | class SimSetup{ (public)
30    void receiveParse(void);
31   #endif
32  
33 <  void makeMolecules( void );
33 >  void gatherInfo( void );
34 >  void sysObjectsCreation( void );
35 >  void finalInfoCheck( void );
36 >  void initSystemCoords( void );
37 >  void makeOutNames(void);
38 >  void makeIntegrator(void);
39 >  void initFortran(void);
40 >  void makeMinimizer(void);
41  
42 +  void createFF( void );
43 +  void compList( void );
44 +  void calcSysValues( void );
45 +  void makeSysArrays( void );
46 +
47 + #ifdef IS_MPI
48 +  void mpiMolDivide( void );
49 +
50 +  int* mol2proc;
51 +  int* molCompType;
52 +
53 + #endif //is_mpi
54 +
55    void initFromBass( void );
56 +  void makeMolecules( void );
57    void makeElement( double x, double y, double z );
58  
59 +  int ensembleCase;
60 +  int ffCase;
61 +
62    MakeStamps* stamps;
63    Globals* globals;
64    char* inFileName;
65  
66 <  SimInfo* simnfo;
66 >  SimInfo* info;
67 >  int isInfoArray;
68 >  int nInfo;
69 >  
70 >  bool initSuspend;
71  
72    int n_components;
73 +  int globalAtomIndex;
74  
75    char force_field[100];
76    char ensemble[100];
# Line 48 | Line 80 | class SimSetup{ (public)
80    MoleculeStamp** comp_stamps; //the stamps matching the components
81    int tot_nmol;
82    int tot_atoms;
83 +  int tot_rigid;
84    int tot_bonds;
85    int tot_bends;
86    int tot_torsions;
87    int tot_SRI;
88  
56 –  Atom** the_atoms;
57 –  SRI** the_sris;
58 –  Exclude** the_excludes;
59 –  Molecule* the_molecules;
89    ForceFields* the_ff;
90  
91    // needed by makeElement
# Line 70 | Line 99 | class SimSetup{ (public)
99    int* globalIndex;
100   #endif //is_mpi
101  
102 +  void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
103 +
104   };
105   #endif

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