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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC vs.
Revision 797 by mmeineke, Fri Oct 3 22:02:04 2003 UTC

# Line 1 | Line 1
1   #ifndef __SIMINFO_H__
2   #define __SIMINFO_H__
3  
4 + #include <map>
5 + #include <string>
6 + #include <vector>
7  
5 –
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  
19  
20  
# Line 19 | Line 23 | class SimInfo{ (public)
23   public:
24  
25    SimInfo();
26 <  ~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 <  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 <  unsigned int ndf;        // number of actual degrees of freedom
38 <  unsigned int ndfRaw;     // number of settable degrees of freedom
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 <  unsigned int setTemp;   // boolean to set the temperature at each sampleTime
42 >  int setTemp;   // boolean to set the temperature at each sampleTime
43 >  int resetIntegrator; // boolean to reset the integrator
44  
45 <  unsigned int n_dipoles; // number of dipoles
45 >  int n_dipoles; // number of dipoles
46  
47  
48    int n_exclude;  // the # of pairs excluded from long range forces
# Line 50 | Line 57 | class SimInfo{ (public)
57  
58    int n_constraints; // the number of constraints on the system
59  
60 <  unsigned int n_SRI;   // the number of short range interactions
60 >  int n_SRI;   // the number of short range interactions
61  
62    double lrPot; // the potential energy from the long range calculations.
63  
# Line 85 | Line 92 | class SimInfo{ (public)
92    double target_temp;            // the target temperature of the system
93    double thermalTime;            // the temp kick interval
94    double currentTime;            // Used primarily for correlation Functions
95 +  double resetTime;              // Use to reset the integrator periodically
96  
97    int n_mol;           // n_molecules;
98    Molecule* molecules; // the array of molecules
# Line 103 | Line 111 | class SimInfo{ (public)
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 <
114 >  int seed;                    //seed for random number generator
115    // refreshes the sim if things get changed (load balanceing, volume
116    // adjustment, etc.)
117  
# Line 122 | Line 130 | class SimInfo{ (public)
130  
131    int getNDF();
132    int getNDFraw();
133 +  int getNDFtranslational();
134  
135    void setBox( double newBox[3] );
136    void setBoxM( double newBox[3][3] );
# Line 136 | Line 145 | class SimInfo{ (public)
145    double getRlist( void ) { return rList; }
146    double getEcr( void )   { return ecr; }
147    double getEst( void )   { return est; }
148 +  double getMaxCutoff( void ) { return maxCutoff; }
149  
150    void setTime( double theTime ) { currentTime = theTime; }
151 <  void incrTime( double dt ) { currentTime += dt; }
152 <  void decrTime( double dt ) { currentTime -= dt; }
151 >  void incrTime( double the_dt ) { currentTime += the_dt; }
152 >  void decrTime( double the_dt ) { currentTime -= the_dt; }
153    double getTime( void ) { return currentTime; }
154  
155    void wrapVector( double thePos[3] );
# Line 151 | Line 161 | class SimInfo{ (public)
161    void printMat3(double A[3][3]);
162    void printMat9(double A[9]);
163    double matDet3(double m[3][3]);
164 +  double matTrace3(double m[3][3]);
165 +
166 +  void crossProduct3(double a[3],double b[3], double out[3]);
167 +  double dotProduct3(double a[3], double b[3]);
168 +  double length3(double a[3]);
169    
170 +  SimState* getConfiguration( void ) { return myConfiguration; }
171 +  
172 +  void addProperty(GenericData* prop);
173 +  GenericData* getProperty(const string& propName);
174 +  vector<GenericData*> getProperties();      
175 +
176 +  int getSeed(void) {  return seed; }
177 +  void setSeed(int theSeed) {  seed = theSeed;}
178 +
179   private:
180  
181 +  SimState* myConfiguration;
182 +
183    double origRcut, origEcr;
184    int boxIsInit, haveOrigRcut, haveOrigEcr;
185  
# Line 164 | Line 190 | class SimInfo{ (public)
190    double ecr;             // the electrostatic cutoff radius
191    double est;             // the electrostatic skin thickness
192    double maxCutoff;
193 +
194 +  double distXY;
195 +  double distYZ;
196 +  double distZX;
197    
198    void calcHmatInv( void );
199    void calcBoxL();
200 +  double calcMaxCutOff();
201    void checkCutOffs( void );
202  
203    // private function to initialize the fortran side of the simulation
# Line 175 | Line 206 | class SimInfo{ (public)
206    void (*setFortranBoxSize) setFortranBoxList;
207    
208    void (*notifyFortranCutOffs) notifyFortranCutOffList;
209 +  
210 +  //Addtional Properties of SimInfo
211 +  map<string, GenericData*> properties;
212  
213   };
214  

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