mdtools/headers/SimInfo.hpp

#ifndef __SIMINFO_H__
#define __SIMINFO_H__

#include <cstdlib>

#include "Atom.hpp"
#include "Molecule.hpp"
#include "AbstractClasses.hpp"
#include "MakeStamps.hpp"

class SimInfo{

public:

  SimInfo(){
    excludes = NULL;
    n_constraints = 0;
    n_oriented = 0;
    n_dipoles = 0;
    longRange = NULL;
    the_integrator = NULL;
    setTemp = 0;
    thermalTime = 0.0;
  }
  ~SimInfo(){}

  int n_atoms; // the number of atoms
  Atom **atoms; // the array of atom objects

  unsigned int n_bonds;    // number of bends
  unsigned int n_bends;    // number of bends
  unsigned int n_torsions; // number of torsions
  unsigned int n_oriented; // number of of atoms with orientation

  unsigned int setTemp;   // boolean to set the temperature at each sampleTime

  unsigned int n_dipoles; // number of dipoles
  double rRF;             // the reaction field cut off radius
  double dielectric;      // the dielectric of the medium for reaction field

  unsigned int n_exclude;  // the number of pairs excluded from LJ and VDW
  ex_pair *excludes;       // the pairs themselves

  int n_constraints; // the number of constraints on the system

  unsigned int n_SRI;   // the number of short range interactions
  SRI **sr_interactions;// the array of short range force objects
  LRI *longRange;       // the long range force object

  double box_x, box_y, box_z; // the periodic boundry conditions

  double dt, run_time;           // the time step and total time
  double sampleTime, statusTime; // the position and energy dump frequencies
  double target_temp;            // the target temperature of the system
  double thermalTime;            // the temp kick interval

  int n_mol;           // n_molecules;
  Molecule* molecules; // the array of molecules
  
  int nComponents;           // the number of componentsin the system
  int* componentsNmol;       // the number of molecules of each component
  MoleculeStamp** compStamps;// the stamps matching the components
  LinkedMolStamp* headStamp; // list of stamps used in the simulation
  

  Integrator *the_integrator; // the integrator of the simulation

  char finalName[300];  // the name of the eor file to be written
  char sampleName[300]; // the name of the dump file to be written
  char statusName[300]; // the name of the stat file to be written

};


#endif
Revision:	215
Committed:	Thu Dec 19 21:59:51 2002 UTC (21 years, 6 months ago) by chuckv
File size:	2336 byte(s)
Log Message:	+ added lennard-jones force module and corresponding class. + created forceFactory directory.
#	Content
1	#ifndef __SIMINFO_H__
2	#define __SIMINFO_H__
3
4	#include <cstdlib>
5
6	#include "Atom.hpp"
7	#include "Molecule.hpp"
8	#include "AbstractClasses.hpp"
9	#include "MakeStamps.hpp"
10
11	class SimInfo{
12
13	public:
14
15	SimInfo(){
16	excludes = NULL;
17	n_constraints = 0;
18	n_oriented = 0;
19	n_dipoles = 0;
20	longRange = NULL;
21	the_integrator = NULL;
22	setTemp = 0;
23	thermalTime = 0.0;
24	}
25	~SimInfo(){}
26
27	int n_atoms; // the number of atoms
28	Atom **atoms; // the array of atom objects
29
30	unsigned int n_bonds; // number of bends
31	unsigned int n_bends; // number of bends
32	unsigned int n_torsions; // number of torsions
33	unsigned int n_oriented; // number of of atoms with orientation
34
35	unsigned int setTemp; // boolean to set the temperature at each sampleTime
36
37	unsigned int n_dipoles; // number of dipoles
38	double rRF; // the reaction field cut off radius
39	double dielectric; // the dielectric of the medium for reaction field
40
41	unsigned int n_exclude; // the number of pairs excluded from LJ and VDW
42	ex_pair *excludes; // the pairs themselves
43
44	int n_constraints; // the number of constraints on the system
45
46	unsigned int n_SRI; // the number of short range interactions
47	SRI **sr_interactions;// the array of short range force objects
48	LRI *longRange; // the long range force object
49
50	double box_x, box_y, box_z; // the periodic boundry conditions
51
52	double dt, run_time; // the time step and total time
53	double sampleTime, statusTime; // the position and energy dump frequencies
54	double target_temp; // the target temperature of the system
55	double thermalTime; // the temp kick interval
56
57	int n_mol; // n_molecules;
58	Molecule* molecules; // the array of molecules
59
60	int nComponents; // the number of componentsin the system
61	int* componentsNmol; // the number of molecules of each component
62	MoleculeStamp** compStamps;// the stamps matching the components
63	LinkedMolStamp* headStamp; // list of stamps used in the simulation
64
65
66
67	Integrator *the_integrator; // the integrator of the simulation
68
69	char finalName[300]; // the name of the eor file to be written
70	char sampleName[300]; // the name of the dump file to be written
71	char statusName[300]; // the name of the stat file to be written
72
73	};
74
75
76
77	#endif