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"
#include "Minimizer.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

  int n_bonds;    // number of bends
  int n_bends;    // number of bends
  int n_torsions; // number of torsions
  int n_oriented; // number of of atoms with orientation
  int ndf;        // number of actual degrees of freedom
  int ndfRaw;     // number of settable degrees of freedom
  int ndfTrans;   // number of translational degrees of freedom
  int nZconstraints; // the number of zConstraints

  int setTemp;   // boolean to set the temperature at each sampleTime
  int resetIntegrator; // boolean to reset the integrator

  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

  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 useCharges;
  int useDipoles;
  int useReactionField;
  int useGB;
  int useEAM;
  
  bool useInitXSstate;
  double orthoTolerance;

  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
  double resetTime;              // Use to reset the integrator periodically

  int n_mol;           // n_molecules;
  Molecule* molecules; // the array of molecules
  
  int nComponents;           // the number of components in 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

  Minimizer* the_minimizer; // the energy minimizer
  bool has_minimizer;

  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

  int seed;                    //seed for random number generator
  // refreshes the sim if things get changed (load balanceing, volume
  // adjustment, etc.)

  void refreshSim( void );
  

  // sets the internal function pointer to fortran.

  void setInternal( setFortranSim_TD fSetup,
                    setFortranBox_TD fBox,
                    notifyFortranCutOff_TD fCut){
    setFsimulation = fSetup;
    setFortranBoxSize = fBox;
    notifyFortranCutOffs = fCut;
  }

  int getNDF();
  int getNDFraw();
  int getNDFtranslational();

  void setBox( double newBox[3] );
  void setBoxM( double newBox[3][3] );
  void getBoxM( double theBox[3][3] );
  void scaleBox( double scale );
  
  void setDefaultRcut( double theRcut );
  void setDefaultEcr( double theEcr );
  void setDefaultEcr( double theEcr, double theEst );
  void checkCutOffs( void );

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

  void setTime( double theTime ) { currentTime = theTime; }
  void incrTime( double the_dt ) { currentTime += the_dt; }
  void decrTime( double the_dt ) { currentTime -= the_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]);
  double matTrace3(double m[3][3]);

  void crossProduct3(double a[3],double b[3], double out[3]);
  double dotProduct3(double a[3], double b[3]);
  double length3(double a[3]);
  
  SimState* getConfiguration( void ) { return myConfiguration; }
  
  void addProperty(GenericData* prop); 
  GenericData* getProperty(const string& propName);
  vector<GenericData*> getProperties();       

  int getSeed(void) {  return seed; }
  void setSeed(int theSeed) {  seed = theSeed;}

private:

  SimState* myConfiguration;

  int boxIsInit, haveRcut, haveEcr;

  double rList, rCut; // variables for the neighborlist
  double ecr;             // the electrostatic cutoff radius
  double est;             // the electrostatic skin thickness
  double maxCutoff;

  double distXY;
  double distYZ;
  double distZX;


  void calcHmatInv( void );
  void calcBoxL();
  double calcMaxCutOff();


  // private function to initialize the fortran side of the simulation
  setFortranSim_TD setFsimulation;

  setFortranBox_TD setFortranBoxSize;
  
  notifyFortranCutOff_TD notifyFortranCutOffs;
  
  //Addtional Properties of SimInfo
  map<string, GenericData*> properties;

};


#endif
Revision:	1031
Committed:	Fri Feb 6 18:58:06 2004 UTC (20 years, 5 months ago) by tim
File size:	6611 byte(s)
Log Message:	Add some lines into global.cpp to make it work with energy minimization
#	Content
1	#ifndef __SIMINFO_H__
2	#define __SIMINFO_H__
3
4	#include <map>
5	#include <string>
6	#include <vector>
7
8	#include "Atom.hpp"
9	#include "Molecule.hpp"
10	#include "AbstractClasses.hpp"
11	#include "MakeStamps.hpp"
12	#include "SimState.hpp"
13
14	#define __C
15	#include "fSimulation.h"
16	#include "fortranWrapDefines.hpp"
17	#include "GenericData.hpp"
18	#include "Minimizer.hpp"
19
20
21	class SimInfo{
22
23	public:
24
25	SimInfo();
26	~SimInfo();
27
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	int n_bonds; // number of bends
34	int n_bends; // number of bends
35	int n_torsions; // number of torsions
36	int n_oriented; // number of of atoms with orientation
37	int ndf; // number of actual degrees of freedom
38	int ndfRaw; // number of settable degrees of freedom
39	int ndfTrans; // number of translational degrees of freedom
40	int nZconstraints; // the number of zConstraints
41
42	int setTemp; // boolean to set the temperature at each sampleTime
43	int resetIntegrator; // boolean to reset the integrator
44
45	int n_dipoles; // number of dipoles
46
47
48	int n_exclude; // the # of pairs excluded from long range forces
49	Exclude** excludes; // the pairs themselves
50
51	int nGlobalExcludes;
52	int* globalExcludes; // same as above, but these guys participate in
53	// no long range forces.
54
55	int* identArray; // array of unique identifiers for the atoms
56	int* molMembershipArray; // map of atom numbers onto molecule numbers
57
58	int n_constraints; // the number of constraints on the system
59
60	int n_SRI; // the number of short range interactions
61
62	double lrPot; // the potential energy from the long range calculations.
63
64	double Hmat[3][3]; // the periodic boundry conditions. The Hmat is the
65	// column vectors of the x, y, and z box vectors.
66	// h1 h2 h3
67	// [ Xx Yx Zx ]
68	// [ Xy Yy Zy ]
69	// [ Xz Yz Zz ]
70	//
71	double HmatInv[3][3];
72
73	double boxL[3]; // The Lengths of the 3 column vectors of Hmat
74	double boxVol;
75	int orthoRhombic;
76
77
78	double dielectric; // the dielectric of the medium for reaction field
79
80
81	int usePBC; // whether we use periodic boundry conditions.
82	int useLJ;
83	int useSticky;
84	int useCharges;
85	int useDipoles;
86	int useReactionField;
87	int useGB;
88	int useEAM;
89
90	bool useInitXSstate;
91	double orthoTolerance;
92
93	double dt, run_time; // the time step and total time
94	double sampleTime, statusTime; // the position and energy dump frequencies
95	double target_temp; // the target temperature of the system
96	double thermalTime; // the temp kick interval
97	double currentTime; // Used primarily for correlation Functions
98	double resetTime; // Use to reset the integrator periodically
99
100	int n_mol; // n_molecules;
101	Molecule* molecules; // the array of molecules
102
103	int nComponents; // the number of components in the system
104	int* componentsNmol; // the number of molecules of each component
105	MoleculeStamp** compStamps;// the stamps matching the components
106	LinkedMolStamp* headStamp; // list of stamps used in the simulation
107
108
109	char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
110	char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
111	BaseIntegrator *the_integrator; // the integrator of the simulation
112
113	Minimizer* the_minimizer; // the energy minimizer
114	bool has_minimizer;
115
116	char finalName[300]; // the name of the eor file to be written
117	char sampleName[300]; // the name of the dump file to be written
118	char statusName[300]; // the name of the stat file to be written
119
120	int seed; //seed for random number generator
121	// refreshes the sim if things get changed (load balanceing, volume
122	// adjustment, etc.)
123
124	void refreshSim( void );
125
126
127	// sets the internal function pointer to fortran.
128
129	void setInternal( setFortranSim_TD fSetup,
130	setFortranBox_TD fBox,
131	notifyFortranCutOff_TD fCut){
132	setFsimulation = fSetup;
133	setFortranBoxSize = fBox;
134	notifyFortranCutOffs = fCut;
135	}
136
137	int getNDF();
138	int getNDFraw();
139	int getNDFtranslational();
140
141	void setBox( double newBox[3] );
142	void setBoxM( double newBox[3][3] );
143	void getBoxM( double theBox[3][3] );
144	void scaleBox( double scale );
145
146	void setDefaultRcut( double theRcut );
147	void setDefaultEcr( double theEcr );
148	void setDefaultEcr( double theEcr, double theEst );
149	void checkCutOffs( void );
150
151	double getRcut( void ) { return rCut; }
152	double getRlist( void ) { return rList; }
153	double getEcr( void ) { return ecr; }
154	double getEst( void ) { return est; }
155	double getMaxCutoff( void ) { return maxCutoff; }
156
157	void setTime( double theTime ) { currentTime = theTime; }
158	void incrTime( double the_dt ) { currentTime += the_dt; }
159	void decrTime( double the_dt ) { currentTime -= the_dt; }
160	double getTime( void ) { return currentTime; }
161
162	void wrapVector( double thePos[3] );
163
164	void matMul3(double a[3][3], double b[3][3], double out[3][3]);
165	void matVecMul3(double m[3][3], double inVec[3], double outVec[3]);
166	void invertMat3(double in[3][3], double out[3][3]);
167	void transposeMat3(double in[3][3], double out[3][3]);
168	void printMat3(double A[3][3]);
169	void printMat9(double A[9]);
170	double matDet3(double m[3][3]);
171	double matTrace3(double m[3][3]);
172
173	void crossProduct3(double a[3],double b[3], double out[3]);
174	double dotProduct3(double a[3], double b[3]);
175	double length3(double a[3]);
176
177	SimState* getConfiguration( void ) { return myConfiguration; }
178
179	void addProperty(GenericData* prop);
180	GenericData* getProperty(const string& propName);
181	vector<GenericData*> getProperties();
182
183	int getSeed(void) { return seed; }
184	void setSeed(int theSeed) { seed = theSeed;}
185
186	private:
187
188	SimState* myConfiguration;
189
190	int boxIsInit, haveRcut, haveEcr;
191
192	double rList, rCut; // variables for the neighborlist
193	double ecr; // the electrostatic cutoff radius
194	double est; // the electrostatic skin thickness
195	double maxCutoff;
196
197	double distXY;
198	double distYZ;
199	double distZX;
200
201
202
203	void calcHmatInv( void );
204	void calcBoxL();
205	double calcMaxCutOff();
206
207
208	// private function to initialize the fortran side of the simulation
209	setFortranSim_TD setFsimulation;
210
211	setFortranBox_TD setFortranBoxSize;
212
213	notifyFortranCutOff_TD notifyFortranCutOffs;
214
215	//Addtional Properties of SimInfo
216	map<string, GenericData*> properties;
217
218	};
219
220
221
222	#endif