mdtools/headers/SimInfo.hpp

#ifndef __SIMINFO_H__
#define __SIMINFO_H__

#include <cstdlib>

#include "Atom.hpp"
#include "Molecule.hpp"
#include "AbstractClasses.hpp"
#ifdef IS_MPI
#include "mpiSimulation.hpp"

#endif
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

  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
#ifdef IS_MPI
  mpiSimulation* mpiSim;
#endif
};


#endif
Revision:	131
Committed:	Wed Oct 9 22:29:40 2002 UTC (23 years ago) by chuckv
File size:	2117 byte(s)
Log Message:	* empty log message *
#	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	chuckv	131	#ifdef IS_MPI
10	chuckv	124	#include "mpiSimulation.hpp"
11	chuckv	131
12	chuckv	124	#endif
13	mmeineke	10	class SimInfo{
14
15			public:
16	chuckv	124
17			SimInfo(){
18			excludes = NULL;
19			n_constraints = 0;
20	mmeineke	10	n_oriented = 0;
21			n_dipoles = 0;
22			longRange = NULL;
23			the_integrator = NULL;
24			setTemp = 0;
25			thermalTime = 0.0;
26			}
27			~SimInfo(){}
28
29	chuckv	124	int n_atoms; // the number of atoms
30	mmeineke	10	Atom **atoms; // the array of atom objects
31
32			unsigned int n_bonds; // number of bends
33			unsigned int n_bends; // number of bends
34			unsigned int n_torsions; // number of torsions
35			unsigned int n_oriented; // number of of atoms with orientation
36
37			unsigned int setTemp; // boolean to set the temperature at each sampleTime
38
39			unsigned int n_dipoles; // number of dipoles
40			double rRF; // the reaction field cut off radius
41			double dielectric; // the dielectric of the medium for reaction field
42	chuckv	124
43	mmeineke	10	unsigned int n_exclude; // the number of pairs excluded from LJ and VDW
44			ex_pair *excludes; // the pairs themselves
45	chuckv	124
46	mmeineke	10	int n_constraints; // the number of constraints on the system
47
48			unsigned int n_SRI; // the number of short range interactions
49	chuckv	124	SRI **sr_interactions;// the array of short range force objects
50	mmeineke	10	LRI *longRange; // the long range force object
51
52			double box_x, box_y, box_z; // the periodic boundry conditions
53	chuckv	124
54			double dt, run_time; // the time step and total time
55	mmeineke	10	double sampleTime, statusTime; // the position and energy dump frequencies
56			double target_temp; // the target temperature of the system
57			double thermalTime; // the temp kick interval
58	chuckv	124
59	mmeineke	10	int n_mol; // n_molecules;
60			Molecule* molecules; // the array of molecules
61
62			Integrator *the_integrator; // the integrator of the simulation
63
64			char finalName[300]; // the name of the eor file to be written
65			char sampleName[300]; // the name of the dump file to be written
66			char statusName[300]; // the name of the stat file to be written
67	chuckv	131	#ifdef IS_MPI
68	chuckv	124	mpiSimulation* mpiSim;
69			#endif
70	mmeineke	10	};
71
72
73	chuckv	124
74	mmeineke	10	#endif