OOPSE/libmdtools/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"
#include "fortranWrapDefines.hpp"


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 ndf;        // number of actual degrees of freedom
  unsigned int ndfRaw;     // number of settable degrees of freedom

  unsigned int setTemp;   // boolean to set the temperature at each sampleTime

  unsigned int n_dipoles; // number of dipoles
  double ecr;             // the electrostatic cutoff radius
  double est;             // the electrostatic skin thickness
  double dielectric;      // the dielectric of the medium for reaction field

  int n_exclude;  // the # of pairs excluded from long range forces
  Exclude** excludes;       // the pairs themselves

  int nGlobalExcludes;
  int* globalExcludes; // same as above, but these guys participate in
                       // no long range forces.

  int* identArray;     // array of unique identifiers for the atoms
  int* molMembershipArray;  // map of atom numbers onto molecule numbers

  int n_constraints; // the number of constraints on the system

  unsigned int n_SRI;   // the number of short range interactions

  double lrPot; // the potential energy from the long range calculations.

  double Hmat[9]; // the periodic boundry conditions. The Hmat is the
                  // column vectors of the x, y, and z box vectors.
                  // 
                  //   h1  h2  h3
                  // [ Xx  Yx  Zx ]
                  // [ Xy  Yy  Zy ]
                  // [ Xz  Yz  Zz ]
                  //   
                  // to preserve compatibility with Fortran the
                  // ordering in the array is as follows:
                  // 
                  // [ 0 3 6 ]
                  // [ 1 4 7 ]
                  // [ 2 5 8 ]

  double HmatI[9]; // the inverted Hmat;
  double boxLx, boxLy, boxLz; // the box Lengths
  double boxVol;
  int orthoRhombic;
  

  double rList, rCut; // variables for the neighborlist
  
  int usePBC; // whether we use periodic boundry conditions.
  int useLJ; 
  int useSticky;
  int useDipole;
  int useReactionField;
  int useGB;
  int useEAM;
  

  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 
  BaseIntegrator *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) setFortranSimList, 
                    void (*fBox) setFortranBoxList ){
    setFsimulation = fSetup;
    setFortranBoxSize = fBox;
  }

  int getNDF();
  int getNDFraw();

  void setBox( double newBox[3] );
  void setBoxM( double newBox[9] );
  void getBoxM( double theBox[9] );

  void wrapVector( double thePos[3] );

private:
  
  void calcHmatI( void );
  void calcBoxL();

  // private function to initialize the fortran side of the simulation
  void (*setFsimulation) setFortranSimList;

  void (*setFortranBoxSize) setFortranBoxList;
};


#endif
Revision:	572
Committed:	Wed Jul 2 21:26:55 2003 UTC (21 years ago) by mmeineke
File size:	4423 byte(s)
Log Message:	fixed the bugs introduced by switching the periodic box to a matrix
#	User	Rev	Content
1	mmeineke	377	#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			#define __C
12			#include "fSimulation.h"
13			#include "fortranWrapDefines.hpp"
14
15
16
17			class SimInfo{
18
19			public:
20
21			SimInfo();
22			~SimInfo(){}
23
24			int n_atoms; // the number of atoms
25			Atom **atoms; // the array of atom objects
26
27			double tau[9]; // the stress tensor
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	gezelter	458	unsigned int ndf; // number of actual degrees of freedom
34			unsigned int ndfRaw; // number of settable degrees of freedom
35	mmeineke	377
36			unsigned int setTemp; // boolean to set the temperature at each sampleTime
37
38			unsigned int n_dipoles; // number of dipoles
39	gezelter	394	double ecr; // the electrostatic cutoff radius
40			double est; // the electrostatic skin thickness
41	mmeineke	377	double dielectric; // the dielectric of the medium for reaction field
42
43			int n_exclude; // the # of pairs excluded from long range forces
44	mmeineke	427	Exclude** excludes; // the pairs themselves
45	mmeineke	377
46			int nGlobalExcludes;
47			int* globalExcludes; // same as above, but these guys participate in
48			// no long range forces.
49
50			int* identArray; // array of unique identifiers for the atoms
51	gezelter	483	int* molMembershipArray; // map of atom numbers onto molecule numbers
52	mmeineke	377
53			int n_constraints; // the number of constraints on the system
54
55			unsigned int n_SRI; // the number of short range interactions
56
57			double lrPot; // the potential energy from the long range calculations.
58
59	mmeineke	568	double Hmat[9]; // the periodic boundry conditions. The Hmat is the
60			// column vectors of the x, y, and z box vectors.
61			//
62			// h1 h2 h3
63			// [ Xx Yx Zx ]
64			// [ Xy Yy Zy ]
65			// [ Xz Yz Zz ]
66			//
67			// to preserve compatibility with Fortran the
68			// ordering in the array is as follows:
69			//
70			// [ 0 3 6 ]
71			// [ 1 4 7 ]
72			// [ 2 5 8 ]
73
74			double HmatI[9]; // the inverted Hmat;
75			double boxLx, boxLy, boxLz; // the box Lengths
76	mmeineke	572	double boxVol;
77			int orthoRhombic;
78	mmeineke	568
79
80
81	mmeineke	377	double rList, rCut; // variables for the neighborlist
82
83			int usePBC; // whether we use periodic boundry conditions.
84			int useLJ;
85			int useSticky;
86			int useDipole;
87			int useReactionField;
88			int useGB;
89			int useEAM;
90
91
92			double dt, run_time; // the time step and total time
93			double sampleTime, statusTime; // the position and energy dump frequencies
94			double target_temp; // the target temperature of the system
95			double thermalTime; // the temp kick interval
96
97			int n_mol; // n_molecules;
98			Molecule* molecules; // the array of molecules
99
100			int nComponents; // the number of componentsin the system
101			int* componentsNmol; // the number of molecules of each component
102			MoleculeStamp** compStamps;// the stamps matching the components
103			LinkedMolStamp* headStamp; // list of stamps used in the simulation
104
105
106			char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
107			char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
108	mmeineke	542	BaseIntegrator *the_integrator; // the integrator of the simulation
109	mmeineke	377
110			char finalName[300]; // the name of the eor file to be written
111			char sampleName[300]; // the name of the dump file to be written
112			char statusName[300]; // the name of the stat file to be written
113
114
115			// refreshes the sim if things get changed (load balanceing, volume
116			// adjustment, etc.)
117
118			void refreshSim( void );
119
120
121			// sets the internal function pointer to fortran.
122
123			void setInternal( void (*fSetup) setFortranSimList,
124			void (*fBox) setFortranBoxList ){
125			setFsimulation = fSetup;
126			setFortranBoxSize = fBox;
127			}
128
129	gezelter	458	int getNDF();
130			int getNDFraw();
131
132	gezelter	457	void setBox( double newBox[3] );
133	mmeineke	568	void setBoxM( double newBox[9] );
134			void getBoxM( double theBox[9] );
135	gezelter	457
136	mmeineke	568	void wrapVector( double thePos[3] );
137
138	mmeineke	377	private:
139
140	mmeineke	568	void calcHmatI( void );
141			void calcBoxL();
142
143	mmeineke	377	// private function to initialize the fortran side of the simulation
144			void (*setFsimulation) setFortranSimList;
145
146			void (*setFortranBoxSize) setFortranBoxList;
147			};
148
149
150
151			#endif