ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 498 by mmeineke, Mon Apr 14 21:22:54 2003 UTC vs.
Revision 823 by mmeineke, Mon Oct 27 22:07:48 2003 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   extern void set_interface_stamps( MakeStamps* ms, Globals* g );
# 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  
41 +  void createFF( void );
42 +  void compList( void );
43 +  void calcSysValues( void );
44 +  void makeSysArrays( void );
45 +
46 + #ifdef IS_MPI
47 +  void mpiMolDivide( void );
48 +
49 +  int* mol2proc;
50 +  int* molCompType;
51 +
52 + #endif //is_mpi
53 +
54    void initFromBass( void );
55 +  void makeMolecules( void );
56    void makeElement( double x, double y, double z );
57  
58 +  int ensembleCase;
59 +  int ffCase;
60 +
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 53 | Line 85 | class SimSetup{ (public)
85    int tot_torsions;
86    int tot_SRI;
87  
56 –  Atom** the_atoms;
57 –  SRI** the_sris;
58 –  Exclude** the_excludes;
59 –  Molecule* the_molecules;
88    ForceFields* the_ff;
89  
90    // needed by makeElement
# Line 70 | Line 98 | class SimSetup{ (public)
98    int* globalIndex;
99   #endif //is_mpi
100  
101 +  void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
102 +
103   };
104   #endif

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines