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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 614 by mmeineke, Tue Jul 15 17:57:04 2003 UTC vs.
Revision 1261 by gezelter, Fri Jun 11 14:14:10 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   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 32 | Line 35 | class SimSetup{ (public)
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 );
# Line 53 | Line 59 | class SimSetup{ (public)
59    int ensembleCase;
60    int ffCase;
61  
56 –
62    MakeStamps* stamps;
63    Globals* globals;
64    char* inFileName;
65  
66    SimInfo* info;
67 +  int isInfoArray;
68 +  int nInfo;
69 +  
70 +  bool initSuspend;
71  
72    int n_components;
73 +  int globalAtomCounter;
74 +  int globalMolCounter;
75  
76    char force_field[100];
77 +  char forcefield_variant[100];
78    char ensemble[100];
79    Component** the_components;
80  
# Line 70 | Line 82 | class SimSetup{ (public)
82    MoleculeStamp** comp_stamps; //the stamps matching the components
83    int tot_nmol;
84    int tot_atoms;
85 +  int tot_groups;
86 +  int tot_rigid;
87    int tot_bonds;
88    int tot_bends;
89    int tot_torsions;
90    int tot_SRI;
91  
78 –  Atom** the_atoms;
79 –  SRI** the_sris;
80 –  Exclude** the_excludes;
81 –  Molecule* the_molecules;
92    ForceFields* the_ff;
93  
94    // needed by makeElement
# Line 87 | Line 97 | class SimSetup{ (public)
97    int current_comp_mol;
98    int current_comp;
99    int current_atom_ndx;
100 +  short int has_forcefield_variant;
101  
102 < #ifdef IS_MPI
103 <  int* globalIndex;
104 < #endif //is_mpi
102 >  vector<int> globalAtomIndex;
103 >  vector<int> globalGroupIndex;
104 >  void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
105  
106   };
107   #endif

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