mdtools/headers/SimInfo.hpp

#ifndef __SIMINFO_H__
#define __SIMINFO_H__


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

class SimInfo{

public:

  SimInfo();
  ~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 lrPot; // the potential energy from the long range calculations.

  double box_x, box_y, box_z; // the periodic boundry conditions
  double rList, rCut; // variables for the neighborlist

  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


  // refreshes the sim if things get changed (lode balanceing, volume
  // adjustment, etc.)

  void refreshSim( void );
  

  // sets the internal function pointer to fortran.

  void setInternal( void (*fSetup)( int*, double*, double*, double*) ){
    setFsimulation = fSetup;
  }

private:
  
  // function to wrap the fortran function
  void wrapMe();
  
  // private function to initialize the fortran side of the simulation
  void (*setFsimulation)(int* nLocal, double *boxSizeArray,
                         double* rList, double* rCut );


};


#endif
Revision:	249
Committed:	Mon Jan 27 21:28:19 2003 UTC (22 years, 9 months ago) by chuckv
File size:	2803 byte(s)
Log Message:	For some unknown reason the Single processor builds. Has not been tested!
#	User	Rev	Content
1	mmeineke	10	#ifndef __SIMINFO_H__
2			#define __SIMINFO_H__
3
4
5	mmeineke	242
6	mmeineke	10	#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	chuckv	249	SimInfo();
16	mmeineke	10	~SimInfo(){}
17
18	chuckv	124	int n_atoms; // the number of atoms
19	mmeineke	10	Atom **atoms; // the array of atom objects
20
21			unsigned int n_bonds; // number of bends
22			unsigned int n_bends; // number of bends
23			unsigned int n_torsions; // number of torsions
24			unsigned int n_oriented; // number of of atoms with orientation
25
26			unsigned int setTemp; // boolean to set the temperature at each sampleTime
27
28			unsigned int n_dipoles; // number of dipoles
29			double rRF; // the reaction field cut off radius
30			double dielectric; // the dielectric of the medium for reaction field
31	chuckv	124
32	mmeineke	10	unsigned int n_exclude; // the number of pairs excluded from LJ and VDW
33			ex_pair *excludes; // the pairs themselves
34	chuckv	124
35	mmeineke	10	int n_constraints; // the number of constraints on the system
36
37			unsigned int n_SRI; // the number of short range interactions
38	chuckv	124	SRI **sr_interactions;// the array of short range force objects
39	mmeineke	10	LRI *longRange; // the long range force object
40
41	chuckv	249	double lrPot; // the potential energy from the long range calculations.
42
43	mmeineke	10	double box_x, box_y, box_z; // the periodic boundry conditions
44	mmeineke	242	double rList, rCut; // variables for the neighborlist
45	chuckv	124
46			double dt, run_time; // the time step and total time
47	mmeineke	10	double sampleTime, statusTime; // the position and energy dump frequencies
48			double target_temp; // the target temperature of the system
49			double thermalTime; // the temp kick interval
50	chuckv	124
51	mmeineke	10	int n_mol; // n_molecules;
52			Molecule* molecules; // the array of molecules
53	mmeineke	197
54			int nComponents; // the number of componentsin the system
55			int* componentsNmol; // the number of molecules of each component
56			MoleculeStamp** compStamps;// the stamps matching the components
57			LinkedMolStamp* headStamp; // list of stamps used in the simulation
58
59	chuckv	248
60	mmeineke	10
61			Integrator *the_integrator; // the integrator of the simulation
62
63			char finalName[300]; // the name of the eor file to be written
64			char sampleName[300]; // the name of the dump file to be written
65			char statusName[300]; // the name of the stat file to be written
66	chuckv	215
67	mmeineke	242
68			// refreshes the sim if things get changed (lode balanceing, volume
69			// adjustment, etc.)
70
71			void refreshSim( void );
72
73
74			// sets the internal function pointer to fortran.
75
76			void setInternal( void (fSetup)( int, double, double, double*) ){
77			setFsimulation = fSetup;
78			}
79
80			private:
81
82			// function to wrap the fortran function
83			void wrapMe();
84
85			// private function to initialize the fortran side of the simulation
86			void (setFsimulation)(int nLocal, double *boxSizeArray,
87			double* rList, double* rCut );
88
89
90	mmeineke	10	};
91
92
93	chuckv	124
94	mmeineke	10	#endif