OOPSE/libmdtools/SimInfo.hpp

#ifndef __SIMINFO_H__
#define __SIMINFO_H__

#include <map>
#include <string>
#include <vector>

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

#define __C
#include "fSimulation.h"
#include "fortranWrapDefines.hpp"
#include "GenericData.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 nZconstraints; // the number of zConstraints

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

  unsigned int n_dipoles; // number of dipoles


  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[3][3];  // 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 ]
                      //   
  double HmatInv[3][3];

  double boxL[3]; // The Lengths of the 3 column vectors of Hmat
  double boxVol;
  int orthoRhombic;
  

  double dielectric;      // the dielectric of the medium for reaction field

  
  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
  double currentTime;            // Used primarily for correlation Functions

  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, 
                    void (*fCut) notifyFortranCutOffList ){
    setFsimulation = fSetup;
    setFortranBoxSize = fBox;
    notifyFortranCutOffs = fCut;
  }

  int getNDF();
  int getNDFraw();

  void setBox( double newBox[3] );
  void setBoxM( double newBox[3][3] );
  void getBoxM( double theBox[3][3] );
  void scaleBox( double scale );
  
  void setRcut( double theRcut );
  void setEcr( double theEcr );
  void setEcr( double theEcr, double theEst );

  double getRcut( void )  { return rCut; }
  double getRlist( void ) { return rList; }
  double getEcr( void )   { return ecr; }
  double getEst( void )   { return est; }

  void setTime( double theTime ) { currentTime = theTime; }
  void incrTime( double dt ) { currentTime += dt; }
  void decrTime( double dt ) { currentTime -= dt; }
  double getTime( void ) { return currentTime; }

  void wrapVector( double thePos[3] );

  void matMul3(double a[3][3], double b[3][3], double out[3][3]);
  void matVecMul3(double m[3][3], double inVec[3], double outVec[3]);
  void invertMat3(double in[3][3], double out[3][3]);
  void transposeMat3(double in[3][3], double out[3][3]);
  void printMat3(double A[3][3]);
  void printMat9(double A[9]);
  double matDet3(double m[3][3]);

  SimState* getConfiguration( void ) { return myConfiguration; }
  
  void addProperty(GenericData* prop); 
  GenericData* getProperty(const string& propName);
  vector<GenericData*> getProperties();       

private:

  SimState* myConfiguration;

  double origRcut, origEcr;
  int boxIsInit, haveOrigRcut, haveOrigEcr;

  double oldEcr;
  double oldRcut;

  double rList, rCut; // variables for the neighborlist
  double ecr;             // the electrostatic cutoff radius
  double est;             // the electrostatic skin thickness
  double maxCutoff;
  
  void calcHmatInv( void );
  void calcBoxL();
  void checkCutOffs( void );

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

  void (*setFortranBoxSize) setFortranBoxList;
  
  void (*notifyFortranCutOffs) notifyFortranCutOffList;
  
  //Addtional Properties of SimInfo
  map<string, GenericData*> properties;

};


#endif
Revision:	675
Committed:	Mon Aug 11 19:38:44 2003 UTC (20 years, 11 months ago) by mmeineke
File size:	5933 byte(s)
Log Message:	Added zConstraint into the BASS language syntax.
#	User	Rev	Content
1	mmeineke	377	#ifndef __SIMINFO_H__
2			#define __SIMINFO_H__
3
4	tim	658	#include <map>
5			#include <string>
6			#include <vector>
7	mmeineke	377
8			#include "Atom.hpp"
9			#include "Molecule.hpp"
10			#include "AbstractClasses.hpp"
11			#include "MakeStamps.hpp"
12	mmeineke	670	#include "SimState.hpp"
13	mmeineke	377
14			#define __C
15			#include "fSimulation.h"
16			#include "fortranWrapDefines.hpp"
17	tim	658	#include "GenericData.hpp"
18	mmeineke	377
19
20
21			class SimInfo{
22
23			public:
24
25			SimInfo();
26	tim	660	~SimInfo();
27	mmeineke	377
28			int n_atoms; // the number of atoms
29			Atom **atoms; // the array of atom objects
30
31			double tau[9]; // the stress tensor
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	gezelter	458	unsigned int ndf; // number of actual degrees of freedom
38			unsigned int ndfRaw; // number of settable degrees of freedom
39	mmeineke	675	unsigned int nZconstraints; // the number of zConstraints
40	mmeineke	377
41			unsigned int setTemp; // boolean to set the temperature at each sampleTime
42
43			unsigned int n_dipoles; // number of dipoles
44
45	mmeineke	626
46	mmeineke	377	int n_exclude; // the # of pairs excluded from long range forces
47	mmeineke	427	Exclude** excludes; // the pairs themselves
48	mmeineke	377
49			int nGlobalExcludes;
50			int* globalExcludes; // same as above, but these guys participate in
51			// no long range forces.
52
53			int* identArray; // array of unique identifiers for the atoms
54	gezelter	483	int* molMembershipArray; // map of atom numbers onto molecule numbers
55	mmeineke	377
56			int n_constraints; // the number of constraints on the system
57
58			unsigned int n_SRI; // the number of short range interactions
59
60			double lrPot; // the potential energy from the long range calculations.
61
62	gezelter	588	double Hmat[3][3]; // the periodic boundry conditions. The Hmat is the
63			// column vectors of the x, y, and z box vectors.
64			// h1 h2 h3
65			// [ Xx Yx Zx ]
66			// [ Xy Yy Zy ]
67			// [ Xz Yz Zz ]
68			//
69			double HmatInv[3][3];
70	mmeineke	568
71	gezelter	621	double boxL[3]; // The Lengths of the 3 column vectors of Hmat
72	mmeineke	572	double boxVol;
73			int orthoRhombic;
74	mmeineke	568
75
76	mmeineke	626	double dielectric; // the dielectric of the medium for reaction field
77	mmeineke	568
78	mmeineke	377
79			int usePBC; // whether we use periodic boundry conditions.
80			int useLJ;
81			int useSticky;
82			int useDipole;
83			int useReactionField;
84			int useGB;
85			int useEAM;
86
87
88			double dt, run_time; // the time step and total time
89			double sampleTime, statusTime; // the position and energy dump frequencies
90			double target_temp; // the target temperature of the system
91			double thermalTime; // the temp kick interval
92	gezelter	637	double currentTime; // Used primarily for correlation Functions
93	mmeineke	377
94			int n_mol; // n_molecules;
95			Molecule* molecules; // the array of molecules
96
97			int nComponents; // the number of componentsin the system
98			int* componentsNmol; // the number of molecules of each component
99			MoleculeStamp** compStamps;// the stamps matching the components
100			LinkedMolStamp* headStamp; // list of stamps used in the simulation
101
102
103			char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
104			char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
105	mmeineke	542	BaseIntegrator *the_integrator; // the integrator of the simulation
106	mmeineke	377
107			char finalName[300]; // the name of the eor file to be written
108			char sampleName[300]; // the name of the dump file to be written
109			char statusName[300]; // the name of the stat file to be written
110
111
112			// refreshes the sim if things get changed (load balanceing, volume
113			// adjustment, etc.)
114
115			void refreshSim( void );
116
117
118			// sets the internal function pointer to fortran.
119
120			void setInternal( void (*fSetup) setFortranSimList,
121	mmeineke	626	void (*fBox) setFortranBoxList,
122			void (*fCut) notifyFortranCutOffList ){
123	mmeineke	377	setFsimulation = fSetup;
124			setFortranBoxSize = fBox;
125	mmeineke	626	notifyFortranCutOffs = fCut;
126	mmeineke	377	}
127
128	gezelter	458	int getNDF();
129			int getNDFraw();
130
131	gezelter	457	void setBox( double newBox[3] );
132	gezelter	588	void setBoxM( double newBox[3][3] );
133			void getBoxM( double theBox[3][3] );
134	gezelter	574	void scaleBox( double scale );
135	mmeineke	626
136			void setRcut( double theRcut );
137			void setEcr( double theEcr );
138			void setEcr( double theEcr, double theEst );
139	gezelter	457
140	mmeineke	626	double getRcut( void ) { return rCut; }
141			double getRlist( void ) { return rList; }
142			double getEcr( void ) { return ecr; }
143			double getEst( void ) { return est; }
144
145	mmeineke	644	void setTime( double theTime ) { currentTime = theTime; }
146	mmeineke	643	void incrTime( double dt ) { currentTime += dt; }
147			void decrTime( double dt ) { currentTime -= dt; }
148	mmeineke	644	double getTime( void ) { return currentTime; }
149	mmeineke	626
150	mmeineke	568	void wrapVector( double thePos[3] );
151
152	gezelter	588	void matMul3(double a[3][3], double b[3][3], double out[3][3]);
153			void matVecMul3(double m[3][3], double inVec[3], double outVec[3]);
154			void invertMat3(double in[3][3], double out[3][3]);
155	mmeineke	597	void transposeMat3(double in[3][3], double out[3][3]);
156			void printMat3(double A[3][3]);
157			void printMat9(double A[9]);
158	gezelter	588	double matDet3(double m[3][3]);
159	mmeineke	670
160			SimState* getConfiguration( void ) { return myConfiguration; }
161	gezelter	588
162	tim	658	void addProperty(GenericData* prop);
163			GenericData* getProperty(const string& propName);
164			vector<GenericData*> getProperties();
165	mmeineke	670
166	mmeineke	377	private:
167	mmeineke	626
168	mmeineke	670	SimState* myConfiguration;
169
170	mmeineke	626	double origRcut, origEcr;
171			int boxIsInit, haveOrigRcut, haveOrigEcr;
172
173			double oldEcr;
174			double oldRcut;
175
176			double rList, rCut; // variables for the neighborlist
177			double ecr; // the electrostatic cutoff radius
178			double est; // the electrostatic skin thickness
179			double maxCutoff;
180	mmeineke	377
181	gezelter	588	void calcHmatInv( void );
182	mmeineke	568	void calcBoxL();
183	mmeineke	626	void checkCutOffs( void );
184	mmeineke	568
185	mmeineke	377	// private function to initialize the fortran side of the simulation
186			void (*setFsimulation) setFortranSimList;
187
188			void (*setFortranBoxSize) setFortranBoxList;
189	mmeineke	626
190			void (*notifyFortranCutOffs) notifyFortranCutOffList;
191	tim	658
192			//Addtional Properties of SimInfo
193			map<string, GenericData*> properties;
194	mmeineke	626
195	mmeineke	377	};
196
197
198
199			#endif