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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 498 by mmeineke, Mon Apr 14 21:22:54 2003 UTC vs.
Revision 682 by tim, Tue Aug 12 17:51:33 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 parseFile( char* fileName );
23    void createSim( void );
24  
# Line 27 | Line 29 | class SimSetup{ (public)
29    void receiveParse(void);
30   #endif
31  
32 <  void makeMolecules( 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 53 | Line 82 | class SimSetup{ (public)
82    int tot_torsions;
83    int tot_SRI;
84  
56 –  Atom** the_atoms;
57 –  SRI** the_sris;
58 –  Exclude** the_excludes;
59 –  Molecule* the_molecules;
85    ForceFields* the_ff;
86  
87    // needed by makeElement
# Line 70 | Line 95 | class SimSetup{ (public)
95    int* globalIndex;
96   #endif //is_mpi
97  
98 +  void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
99 +
100   };
101   #endif

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