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 (20 years, 1 month ago) by gezelter
File size:	2626 byte(s)
Log Message:	BASS eradication project (part 2)
#	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	gezelter	1418	string prefix;
17			string suffix;
18	tim	1417	int pos;
19
20	gezelter	1418	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	tim	1417	};
35
36	gezelter	1334	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	gezelter	1418	void initFromMetaDataFile( void );
78	gezelter	1334	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