mdtools/libmdCode/SimInfo.hpp

#ifndef __SIMINFO_H__
#define __SIMINFO_H__


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

#define __C
#include "fSimulation.h"


class SimInfo{

public:

  SimInfo();
  ~SimInfo(){}

  int n_atoms; // the number of atoms
  Atom **atoms; // the array of atom objects
  
  double tau[9]; // the stress tensor

  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

  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 usePBC; // whether we use 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
  
  
  char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
  char mixingRule[100]; // the mixing rules for Lennard jones/van der walls 
  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 (load balanceing, volume
  // adjustment, etc.)

  void refreshSim( void );
  

  // sets the internal function pointer to fortran.

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

private:
  
  // function to wrap the fortran function
  void wrapMe();
  
  // private function to initialize the fortran side of the simulation
  void (*setFsimulation)( simtype* the_Info, int* isError );


};


#endif
Revision:	290
Committed:	Thu Feb 27 21:25:47 2003 UTC (21 years, 6 months ago) by chuckv
File size:	2993 byte(s)
Log Message:	Made changes to lj_FF.cpp to pass stress tensor.
#	User	Rev	Content
1	mmeineke	270	#ifndef __SIMINFO_H__
2			#define __SIMINFO_H__
3
4
5
6			#include "Atom.hpp"
7			#include "Molecule.hpp"
8			#include "AbstractClasses.hpp"
9			#include "MakeStamps.hpp"
10
11	chuckv	290	#define __C
12			#include "fSimulation.h"
13
14
15	mmeineke	270	class SimInfo{
16
17			public:
18
19			SimInfo();
20			~SimInfo(){}
21
22			int n_atoms; // the number of atoms
23			Atom **atoms; // the array of atom objects
24	chuckv	290
25			double tau[9]; // the stress tensor
26	mmeineke	270
27			unsigned int n_bonds; // number of bends
28			unsigned int n_bends; // number of bends
29			unsigned int n_torsions; // number of torsions
30			unsigned int n_oriented; // number of of atoms with orientation
31
32			unsigned int setTemp; // boolean to set the temperature at each sampleTime
33
34			unsigned int n_dipoles; // number of dipoles
35			double rRF; // the reaction field cut off radius
36			double dielectric; // the dielectric of the medium for reaction field
37
38			unsigned int n_exclude; // the number of pairs excluded from LJ and VDW
39			ex_pair *excludes; // the pairs themselves
40
41			int n_constraints; // the number of constraints on the system
42
43			unsigned int n_SRI; // the number of short range interactions
44			SRI **sr_interactions;// the array of short range force objects
45
46			double lrPot; // the potential energy from the long range calculations.
47
48			double box_x, box_y, box_z; // the periodic boundry conditions
49			double rList, rCut; // variables for the neighborlist
50	chuckv	290	double usePBC; // whether we use periodic boundry conditions.
51	mmeineke	270
52			double dt, run_time; // the time step and total time
53			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
57			int n_mol; // n_molecules;
58			Molecule* molecules; // the array of molecules
59
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
66	chuckv	290	char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
67			char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
68	mmeineke	270	Integrator *the_integrator; // the integrator of the simulation
69
70			char finalName[300]; // the name of the eor file to be written
71			char sampleName[300]; // the name of the dump file to be written
72			char statusName[300]; // the name of the stat file to be written
73
74
75	chuckv	290	// refreshes the sim if things get changed (load balanceing, volume
76	mmeineke	270	// adjustment, etc.)
77
78			void refreshSim( void );
79
80
81			// sets the internal function pointer to fortran.
82
83	chuckv	290	void setInternal( void (fSetup)( simtype, int* ) ){
84	mmeineke	270	setFsimulation = fSetup;
85			}
86
87			private:
88
89			// function to wrap the fortran function
90			void wrapMe();
91
92			// private function to initialize the fortran side of the simulation
93	chuckv	290	void (setFsimulation)( simtype the_Info, int* isError );
94	mmeineke	270
95
96			};
97
98
99
100			#endif