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"

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

class SimSetup{

public:
  SimSetup();
  ~SimSetup();

  void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; }
  void parseFile( char* fileName );
  void createSim( void );


private:

#ifdef IS_MPI
  void receiveParse(void);
#endif

  void makeMolecules( void );

  void makeAtoms( void );
  void makeBonds( void );
  void makeBends( void );
  void makeTorsions( void );

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

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

  SimInfo* simnfo;

  int n_components;

  char force_field[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_bonds;
  int tot_bends;
  int tot_torsions;
  int tot_SRI;

  Atom** the_atoms;
  SRI** the_sris;
  int *the_excludes;
  Molecule* the_molecules;
  ForceFields* the_ff;

  // needed by makeElement

  int current_mol;
  int current_comp_mol;
  int current_comp;
  int current_atom_ndx;

#ifdef IS_MPI
  int* globalIndex;
#endif //is_mpi

};
#endif
Revision:	407
Committed:	Wed Mar 26 20:22:02 2003 UTC (21 years, 3 months ago) by mmeineke
File size:	1408 byte(s)
Log Message:	I'm overhauling the molecule class to contain it's own bonds, bends, and torsions. may god have mercy on my soul.
#	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
10			// this routine is defined in BASS_interface.cpp
11			void set_interface_stamps( MakeStamps* ms, Globals* g );
12
13			class SimSetup{
14
15			public:
16			SimSetup();
17			~SimSetup();
18
19			void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; }
20			void parseFile( char* fileName );
21			void createSim( void );
22
23
24			private:
25
26			#ifdef IS_MPI
27			void receiveParse(void);
28			#endif
29
30	mmeineke	407	void makeMolecules( void );
31
32	mmeineke	377	void makeAtoms( void );
33			void makeBonds( void );
34			void makeBends( void );
35			void makeTorsions( void );
36
37			void initFromBass( void );
38			void makeElement( double x, double y, double z );
39
40			MakeStamps* stamps;
41			Globals* globals;
42			char* inFileName;
43
44			SimInfo* simnfo;
45
46			int n_components;
47
48			char force_field[100];
49			char ensemble[100];
50			Component** the_components;
51
52			int* components_nmol;
53			MoleculeStamp** comp_stamps; //the stamps matching the components
54			int tot_nmol;
55			int tot_atoms;
56			int tot_bonds;
57			int tot_bends;
58			int tot_torsions;
59			int tot_SRI;
60
61			Atom** the_atoms;
62			SRI** the_sris;
63			int *the_excludes;
64			Molecule* the_molecules;
65			ForceFields* the_ff;
66
67			// needed by makeElement
68
69			int current_mol;
70			int current_comp_mol;
71			int current_comp;
72			int current_atom_ndx;
73
74			#ifdef IS_MPI
75			int* globalIndex;
76			#endif //is_mpi
77
78			};
79			#endif