mdtools/headers/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:  

  void makeAtoms( void );
  void makeMolecules( 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;
  LRI* longRange;
  ex_pair *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;
};
#endif
Revision:	10
Committed:	Tue Jul 9 18:40:59 2002 UTC (22 years ago) by mmeineke
Original Path:	*branches/mmeineke/mdtools/headers/SimSetup.hpp*
File size:	1333 byte(s)
Log Message:	everything you need to make libmdtools
#	User	Rev	Content
1	mmeineke	10	#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			private:
24
25			void makeAtoms( void );
26			void makeMolecules( void );
27			void makeBonds( void );
28			void makeBends( void );
29			void makeTorsions( void );
30
31			void initFromBass( void );
32			void makeElement( double x, double y, double z );
33
34			MakeStamps* stamps;
35			Globals* globals;
36			char* inFileName;
37
38			SimInfo* simnfo;
39
40			int n_components;
41
42			char force_field[100];
43			char ensemble[100];
44			Component** the_components;
45
46			int* components_nmol;
47			MoleculeStamp** comp_stamps; //the stamps matching the components
48			int tot_nmol;
49			int tot_atoms;
50			int tot_bonds;
51			int tot_bends;
52			int tot_torsions;
53			int tot_SRI;
54
55			Atom** the_atoms;
56			SRI** the_sris;
57			LRI* longRange;
58			ex_pair *the_excludes;
59			Molecule* the_molecules;
60			ForceFields* the_ff;
61
62			// needed by makeElement
63
64			int current_mol;
65			int current_comp_mol;
66			int current_comp;
67			int current_atom_ndx;
68			};
69			#endif