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;
  string suffix;
  int pos; 

  pos = str.rfind(".");

  if (pos >= 0) {
     prefix = str.substr(0, pos);
     suffix = str.substr(pos, str.size());
   
     // leave .bass there in case we've reverted to old habits 
     if (!strcasecmp(suffix.c_str()), ".md") || !strcasecmp(suffix.c_str(), ".bass")) 
        return prefix;
     else 
        return str;
      
  } else 
    return str;
};

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 initFromMetaDataFile( 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:	1418
Committed:	Tue Jul 27 16:13:29 2004 UTC (19 years, 11 months ago) by gezelter
File size:	2626 byte(s)
Log Message:	BASS eradication project (part 2)
#	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;
17	string suffix;
18	int pos;
19
20	pos = str.rfind(".");
21
22	if (pos >= 0) {
23	prefix = str.substr(0, pos);
24	suffix = str.substr(pos, str.size());
25
26	// leave .bass there in case we've reverted to old habits
27	if (!strcasecmp(suffix.c_str()), ".md") \|\| !strcasecmp(suffix.c_str(), ".bass"))
28	return prefix;
29	else
30	return str;
31
32	} else
33	return str;
34	};
35
36	class SimSetup{
37
38	public:
39	SimSetup();
40	~SimSetup();
41
42	void setSimInfo( SimInfo* the_info ) { info = the_info; }
43	void setSimInfo( SimInfo* the_info, int theNinfo );
44	void suspendInit( void ) { initSuspend = true; }
45	void parseFile( char* fileName );
46	void createSim( void );
47
48
49	private:
50
51	#ifdef IS_MPI
52	void receiveParse(void);
53	#endif
54
55	void gatherInfo( void );
56	void sysObjectsCreation( void );
57	void finalInfoCheck( void );
58	void initSystemCoords( void );
59	void makeOutNames(void);
60	void makeIntegrator(void);
61	void initFortran(void);
62	void makeMinimizer(void);
63
64	void createFF( void );
65	void compList( void );
66	void calcSysValues( void );
67	void makeSysArrays( void );
68
69	#ifdef IS_MPI
70	void mpiMolDivide( void );
71
72	int* mol2proc;
73	int* molCompType;
74
75	#endif //is_mpi
76
77	void initFromMetaDataFile( void );
78	void makeMolecules( void );
79	void makeElement( double x, double y, double z );
80
81	int ensembleCase;
82	int ffCase;
83
84	MakeStamps* stamps;
85	Globals* globals;
86	char* inFileName;
87
88	SimInfo* info;
89	int isInfoArray;
90	int nInfo;
91
92	bool initSuspend;
93
94	int n_components;
95	int globalAtomCounter;
96	int globalMolCounter;
97
98	char force_field[100];
99	char forcefield_variant[100];
100	char ensemble[100];
101	Component** the_components;
102
103	int* components_nmol;
104	MoleculeStamp** comp_stamps; //the stamps matching the components
105	int tot_nmol;
106	int tot_atoms;
107	int tot_groups;
108	int tot_rigid;
109	int tot_bonds;
110	int tot_bends;
111	int tot_torsions;
112	int tot_SRI;
113
114	ForceFields* the_ff;
115
116	// needed by makeElement
117
118	int current_mol;
119	int current_comp_mol;
120	int current_comp;
121	int current_atom_ndx;
122	short int has_forcefield_variant;
123
124	vector<int> globalAtomIndex;
125	vector<int> globalGroupIndex;
126	void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method
127
128	};
129	#endif