OOPSE/libmdtools/SimSetup.hpp

#ifndef __SIMSETUP_H__
#define __SIMSETUP_H__

#include "MakeStamps.hpp"
#include "Globals.hpp"
#include "ForceFields.hpp"
#include "SimInfo.hpp"
#include "ReadWrite.hpp"
#include "AllIntegrator.hpp"

// this routine is defined in BASS_interface.cpp
extern void set_interface_stamps( MakeStamps* ms, Globals* g );

class SimSetup{

public:
  SimSetup();
  ~SimSetup();

  void setSimInfo( SimInfo* the_info ) { info = the_info; }
  void setSimInfo( SimInfo* the_info, int theNinfo );
  void suspendInit( void ) { initSuspend = true; }  
  void parseFile( char* fileName );
  void createSim( void );


private:

#ifdef IS_MPI
  void receiveParse(void);
#endif

  void gatherInfo( void );
  void sysObjectsCreation( void );
  void finalInfoCheck( void );
  void initSystemCoords( void );
  void makeOutNames(void);
  void makeIntegrator(void);
  void initFortran(void);
  void makeMinimizer(void);

  void createFF( void );
  void compList( void );
  void calcSysValues( void );
  void makeSysArrays( void );

#ifdef IS_MPI
  void mpiMolDivide( void );

  int* mol2proc;
  int* molCompType;

#endif //is_mpi

  void initFromBass( void );
  void makeMolecules( void );
  void makeElement( double x, double y, double z );

  int ensembleCase;
  int ffCase;

  MakeStamps* stamps;
  Globals* globals;
  char* inFileName;

  SimInfo* info;
  int isInfoArray;
  int nInfo;
  
  bool initSuspend;

  int n_components;
  int globalAtomCounter;
  int globalMolCounter;

  char force_field[100];
  char forcefield_variant[100];
  char ensemble[100];
  Component** the_components;

  int* components_nmol;
  MoleculeStamp** comp_stamps; //the stamps matching the components
  int tot_nmol;
  int tot_atoms;
  int tot_groups;
  int tot_rigid;
  int tot_bonds;
  int tot_bends;
  int tot_torsions;
  int tot_SRI;

  ForceFields* the_ff;

  // needed by makeElement

  int current_mol;
  int current_comp_mol;
  int current_comp;
  int current_atom_ndx;
  short int has_forcefield_variant;

  vector<int> globalAtomIndex;
  vector<int> globalGroupIndex;
  void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method

};
#endif
Revision:	1261
Committed:	Fri Jun 11 14:14:10 2004 UTC (21 years, 4 months ago) by gezelter
File size:	2136 byte(s)
Log Message:	Modified EAM to use forceFieldVariant
#	User	Rev	Content
1	mmeineke	377	#ifndef __SIMSETUP_H__
2			#define __SIMSETUP_H__
3
4			#include "MakeStamps.hpp"
5			#include "Globals.hpp"
6			#include "ForceFields.hpp"
7			#include "SimInfo.hpp"
8			#include "ReadWrite.hpp"
9	tim	645	#include "AllIntegrator.hpp"
10	mmeineke	377
11			// this routine is defined in BASS_interface.cpp
12	mmeineke	498	extern void set_interface_stamps( MakeStamps* ms, Globals* g );
13	mmeineke	377
14			class SimSetup{
15
16			public:
17			SimSetup();
18			~SimSetup();
19
20	mmeineke	616	void setSimInfo( SimInfo* the_info ) { info = the_info; }
21	mmeineke	656	void setSimInfo( SimInfo* the_info, int theNinfo );
22	mmeineke	823	void suspendInit( void ) { initSuspend = true; }
23	mmeineke	377	void parseFile( char* fileName );
24			void createSim( void );
25
26
27			private:
28
29			#ifdef IS_MPI
30			void receiveParse(void);
31			#endif
32
33	mmeineke	614	void gatherInfo( void );
34			void sysObjectsCreation( void );
35			void finalInfoCheck( void );
36			void initSystemCoords( void );
37			void makeOutNames(void);
38	mmeineke	616	void makeIntegrator(void);
39			void initFortran(void);
40	tim	1031	void makeMinimizer(void);
41	mmeineke	407
42	mmeineke	614	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	mmeineke	377	void initFromBass( void );
56	mmeineke	614	void makeMolecules( void );
57	mmeineke	377	void makeElement( double x, double y, double z );
58
59	mmeineke	614	int ensembleCase;
60			int ffCase;
61
62	mmeineke	377	MakeStamps* stamps;
63			Globals* globals;
64			char* inFileName;
65
66	mmeineke	614	SimInfo* info;
67	mmeineke	656	int isInfoArray;
68			int nInfo;
69	mmeineke	823
70			bool initSuspend;
71	mmeineke	377
72			int n_components;
73	tim	1108	int globalAtomCounter;
74			int globalMolCounter;
75	mmeineke	377
76			char force_field[100];
77	gezelter	1261	char forcefield_variant[100];
78	mmeineke	377	char ensemble[100];
79			Component** the_components;
80
81			int* components_nmol;
82			MoleculeStamp** comp_stamps; //the stamps matching the components
83			int tot_nmol;
84			int tot_atoms;
85	gezelter	1203	int tot_groups;
86	gezelter	1097	int tot_rigid;
87	mmeineke	377	int tot_bonds;
88			int tot_bends;
89			int tot_torsions;
90			int tot_SRI;
91
92			ForceFields* the_ff;
93
94			// needed by makeElement
95
96			int current_mol;
97			int current_comp_mol;
98			int current_comp;
99			int current_atom_ndx;
100	gezelter	1261	short int has_forcefield_variant;
101	mmeineke	377
102	tim	1108	vector<int> globalAtomIndex;
103	gezelter	1214	vector<int> globalGroupIndex;
104	tim	682	void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method
105	tim	660
106	mmeineke	377	};
107			#endif