mdtools/headers/SimInfo.hpp

#ifndef __SIMINFO_H__
#define __SIMINFO_H__

#include <cstdlib>

#include "Atom.hpp"
#include "Molecule.hpp"
#include "AbstractClasses.hpp"
#include "MakeStamps.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
  
  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
#ifdef IS_MPI
  mpiSimulation* mpiSim;
#endif
};


#endif
Revision:	197
Committed:	Fri Dec 6 21:20:39 2002 UTC (21 years, 7 months ago) by mmeineke
File size:	2431 byte(s)
Log Message:	added the extraction routines so that the moleculeStamps corresponding to the actual components used in the simulation are now persistent throughout, and accessable through the SimInfo object.
#	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	#ifdef IS_MPI
11	chuckv	124	#include "mpiSimulation.hpp"
12	chuckv	131
13	chuckv	124	#endif
14	mmeineke	10	class SimInfo{
15
16			public:
17	chuckv	124
18			SimInfo(){
19			excludes = NULL;
20			n_constraints = 0;
21	mmeineke	10	n_oriented = 0;
22			n_dipoles = 0;
23			longRange = NULL;
24			the_integrator = NULL;
25			setTemp = 0;
26			thermalTime = 0.0;
27			}
28			~SimInfo(){}
29
30	chuckv	124	int n_atoms; // the number of atoms
31	mmeineke	10	Atom **atoms; // the array of atom objects
32
33			unsigned int n_bonds; // number of bends
34			unsigned int n_bends; // number of bends
35			unsigned int n_torsions; // number of torsions
36			unsigned int n_oriented; // number of of atoms with orientation
37
38			unsigned int setTemp; // boolean to set the temperature at each sampleTime
39
40			unsigned int n_dipoles; // number of dipoles
41			double rRF; // the reaction field cut off radius
42			double dielectric; // the dielectric of the medium for reaction field
43	chuckv	124
44	mmeineke	10	unsigned int n_exclude; // the number of pairs excluded from LJ and VDW
45			ex_pair *excludes; // the pairs themselves
46	chuckv	124
47	mmeineke	10	int n_constraints; // the number of constraints on the system
48
49			unsigned int n_SRI; // the number of short range interactions
50	chuckv	124	SRI **sr_interactions;// the array of short range force objects
51	mmeineke	10	LRI *longRange; // the long range force object
52
53			double box_x, box_y, box_z; // the periodic boundry conditions
54	chuckv	124
55			double dt, run_time; // the time step and total time
56	mmeineke	10	double sampleTime, statusTime; // the position and energy dump frequencies
57			double target_temp; // the target temperature of the system
58			double thermalTime; // the temp kick interval
59	chuckv	124
60	mmeineke	10	int n_mol; // n_molecules;
61			Molecule* molecules; // the array of molecules
62	mmeineke	197
63			int nComponents; // the number of componentsin the system
64			int* componentsNmol; // the number of molecules of each component
65			MoleculeStamp** compStamps;// the stamps matching the components
66			LinkedMolStamp* headStamp; // list of stamps used in the simulation
67
68	mmeineke	10
69	mmeineke	197
70	mmeineke	10	Integrator *the_integrator; // the integrator of the simulation
71
72			char finalName[300]; // the name of the eor file to be written
73			char sampleName[300]; // the name of the dump file to be written
74			char statusName[300]; // the name of the stat file to be written
75	chuckv	131	#ifdef IS_MPI
76	chuckv	124	mpiSimulation* mpiSim;
77			#endif
78	mmeineke	10	};
79
80
81	chuckv	124
82	mmeineke	10	#endif