mdtools/headers/SimInfo.hpp

#ifndef __SIMINFO_H__
#define __SIMINFO_H__

#include <cstdlib>

#include "Atom.hpp"
#include "Molecule.hpp"
#include "AbstractClasses.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(){}

  unsigned 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

  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:	11
Committed:	Tue Jul 9 18:40:59 2002 UTC (22 years ago) by mmeineke
File size:	2048 byte(s)
Log Message:	This commit was generated by cvs2svn to compensate for changes in r10, which included commits to RCS files with non-trunk default branches.
#	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
10			class SimInfo{
11
12			public:
13
14			SimInfo(){
15			excludes = NULL;
16			n_constraints = 0;
17			n_oriented = 0;
18			n_dipoles = 0;
19			longRange = NULL;
20			the_integrator = NULL;
21			setTemp = 0;
22			thermalTime = 0.0;
23			}
24			~SimInfo(){}
25
26			unsigned int n_atoms; // the number of atoms
27			Atom **atoms; // the array of atom objects
28
29			unsigned int n_bonds; // number of bends
30			unsigned int n_bends; // number of bends
31			unsigned int n_torsions; // number of torsions
32			unsigned int n_oriented; // number of of atoms with orientation
33
34			unsigned int setTemp; // boolean to set the temperature at each sampleTime
35
36			unsigned int n_dipoles; // number of dipoles
37			double rRF; // the reaction field cut off radius
38			double dielectric; // the dielectric of the medium for reaction field
39
40			unsigned int n_exclude; // the number of pairs excluded from LJ and VDW
41			ex_pair *excludes; // the pairs themselves
42
43			int n_constraints; // the number of constraints on the system
44
45			unsigned int n_SRI; // the number of short range interactions
46			SRI **sr_interactions;// the array of short range force objects
47			LRI *longRange; // the long range force object
48
49			double box_x, box_y, box_z; // the periodic boundry conditions
50
51			double dt, run_time; // the time step and total time
52			double sampleTime, statusTime; // the position and energy dump frequencies
53			double target_temp; // the target temperature of the system
54			double thermalTime; // the temp kick interval
55
56			int n_mol; // n_molecules;
57			Molecule* molecules; // the array of molecules
58
59			Integrator *the_integrator; // the integrator of the simulation
60
61			char finalName[300]; // the name of the eor file to be written
62			char sampleName[300]; // the name of the dump file to be written
63			char statusName[300]; // the name of the stat file to be written
64			};
65
66
67
68			#endif