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)
#	User	Rev	Content
1	gezelter	1334	#ifndef __SIMSETUP_H__
2			#define __SIMSETUP_H__
3	tim	1417	#include <string>
4	gezelter	1334	#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	tim	1417	using namespace std;
12	gezelter	1334	// this routine is defined in BASS_interface.cpp
13			extern void set_interface_stamps( MakeStamps* ms, Globals* g );
14
15	tim	1417	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	gezelter	1334	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