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, 7 months ago) by chuckv
File size:	2336 byte(s)
Log Message:	+ added lennard-jones force module and corresponding class. + created forceFactory directory.
#	User	Rev	Content
1	mmeineke	10	#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	mmeineke	197	#include "MakeStamps.hpp"
10	chuckv	131
11	mmeineke	10	class SimInfo{
12
13			public:
14	chuckv	124
15			SimInfo(){
16			excludes = NULL;
17			n_constraints = 0;
18	mmeineke	10	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	chuckv	124	int n_atoms; // the number of atoms
28	mmeineke	10	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	chuckv	124
41	mmeineke	10	unsigned int n_exclude; // the number of pairs excluded from LJ and VDW
42			ex_pair *excludes; // the pairs themselves
43	chuckv	124
44	mmeineke	10	int n_constraints; // the number of constraints on the system
45
46			unsigned int n_SRI; // the number of short range interactions
47	chuckv	124	SRI **sr_interactions;// the array of short range force objects
48	mmeineke	10	LRI *longRange; // the long range force object
49
50			double box_x, box_y, box_z; // the periodic boundry conditions
51	chuckv	124
52			double dt, run_time; // the time step and total time
53	mmeineke	10	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	chuckv	124
57	mmeineke	10	int n_mol; // n_molecules;
58			Molecule* molecules; // the array of molecules
59	mmeineke	197
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	mmeineke	10
66	mmeineke	197
67	mmeineke	10	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	chuckv	215
73	mmeineke	10	};
74
75
76	chuckv	124
77	mmeineke	10	#endif