OOPSE-1.0/libmdtools/SimSetup.hpp

#ifndef __SIMSETUP_H__
#define __SIMSETUP_H__
#include <string>
#include "MakeStamps.hpp"
#include "Globals.hpp"
#include "ForceFields.hpp"
#include "SimInfo.hpp"
#include "ReadWrite.hpp"
#include "AllIntegrator.hpp"

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

string getPrefix(const string& str ){
  string prefix = str;
  int pos; 

  pos = prefix.rfind(".");
  return  prefix.substr(0, pos);
};

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:	1417
Committed:	Tue Jul 27 15:41:17 2004 UTC (19 years, 11 months ago) by tim
File size:	2312 byte(s)
Log Message:	BASS eradication project (part 1)
#	Content
1	#ifndef __SIMSETUP_H__
2	#define __SIMSETUP_H__
3	#include <string>
4	#include "MakeStamps.hpp"
5	#include "Globals.hpp"
6	#include "ForceFields.hpp"
7	#include "SimInfo.hpp"
8	#include "ReadWrite.hpp"
9	#include "AllIntegrator.hpp"
10
11	using namespace std;
12	// this routine is defined in BASS_interface.cpp
13	extern void set_interface_stamps( MakeStamps* ms, Globals* g );
14
15	string getPrefix(const string& str ){
16	string prefix = str;
17	int pos;
18
19	pos = prefix.rfind(".");
20	return prefix.substr(0, pos);
21	};
22
23	class SimSetup{
24
25	public:
26	SimSetup();
27	~SimSetup();
28
29	void setSimInfo( SimInfo* the_info ) { info = the_info; }
30	void setSimInfo( SimInfo* the_info, int theNinfo );
31	void suspendInit( void ) { initSuspend = true; }
32	void parseFile( char* fileName );
33	void createSim( void );
34
35
36	private:
37
38	#ifdef IS_MPI
39	void receiveParse(void);
40	#endif
41
42	void gatherInfo( void );
43	void sysObjectsCreation( void );
44	void finalInfoCheck( void );
45	void initSystemCoords( void );
46	void makeOutNames(void);
47	void makeIntegrator(void);
48	void initFortran(void);
49	void makeMinimizer(void);
50
51	void createFF( void );
52	void compList( void );
53	void calcSysValues( void );
54	void makeSysArrays( void );
55
56	#ifdef IS_MPI
57	void mpiMolDivide( void );
58
59	int* mol2proc;
60	int* molCompType;
61
62	#endif //is_mpi
63
64	void initFromBass( void );
65	void makeMolecules( void );
66	void makeElement( double x, double y, double z );
67
68	int ensembleCase;
69	int ffCase;
70
71	MakeStamps* stamps;
72	Globals* globals;
73	char* inFileName;
74
75	SimInfo* info;
76	int isInfoArray;
77	int nInfo;
78
79	bool initSuspend;
80
81	int n_components;
82	int globalAtomCounter;
83	int globalMolCounter;
84
85	char force_field[100];
86	char forcefield_variant[100];
87	char ensemble[100];
88	Component** the_components;
89
90	int* components_nmol;
91	MoleculeStamp** comp_stamps; //the stamps matching the components
92	int tot_nmol;
93	int tot_atoms;
94	int tot_groups;
95	int tot_rigid;
96	int tot_bonds;
97	int tot_bends;
98	int tot_torsions;
99	int tot_SRI;
100
101	ForceFields* the_ff;
102
103	// needed by makeElement
104
105	int current_mol;
106	int current_comp_mol;
107	int current_comp;
108	int current_atom_ndx;
109	short int has_forcefield_variant;
110
111	vector<int> globalAtomIndex;
112	vector<int> globalGroupIndex;
113	void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method
114
115	};
116	#endif