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 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 670 by mmeineke, Thu Aug 7 21:47:18 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 < 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 parseFile( char* fileName );
23    void createSim( void );
24  
# Line 27 | Line 29 | class SimSetup{ (public)
29    void receiveParse(void);
30   #endif
31  
32 <  void makeAtoms( void );
33 <  void makeBonds( void );
34 <  void makeBends( void );
35 <  void makeTorsions( void );
32 >  void gatherInfo( void );
33 >  void sysObjectsCreation( void );
34 >  void finalInfoCheck( void );
35 >  void initSystemCoords( void );
36 >  void makeOutNames(void);
37 >  void makeIntegrator(void);
38 >  void initFortran(void);
39  
40 +  void createFF( void );
41 +  void compList( void );
42 +  void calcSysValues( void );
43 +  void makeSysArrays( void );
44 +
45 + #ifdef IS_MPI
46 +  void mpiMolDivide( void );
47 +
48 +  int* mol2proc;
49 +  int* molCompType;
50 +
51 + #endif //is_mpi
52 +
53    void initFromBass( void );
54 +  void makeMolecules( void );
55    void makeElement( double x, double y, double z );
56  
57 +  int ensembleCase;
58 +  int ffCase;
59 +
60 +
61    MakeStamps* stamps;
62    Globals* globals;
63    char* inFileName;
64  
65 <  SimInfo* simnfo;
65 >  SimInfo* info;
66 >  int isInfoArray;
67 >  int nInfo;
68  
69    int n_components;
70 +  int globalAtomIndex;
71  
72    char force_field[100];
73    char ensemble[100];
# Line 56 | Line 82 | class SimSetup{ (public)
82    int tot_torsions;
83    int tot_SRI;
84  
59 –  Atom** the_atoms;
60 –  SRI** the_sris;
61 –  int *the_excludes;
62 –  Molecule* the_molecules;
85    ForceFields* the_ff;
86  
87    // needed by makeElement
# Line 73 | Line 95 | class SimSetup{ (public)
95    int* globalIndex;
96   #endif //is_mpi
97  
98 +  void setupZConstraint(void);
99 +
100   };
101   #endif

Diff Legend

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