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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 637 by gezelter, Thu Jul 17 21:50:01 2003 UTC vs.
Revision 763 by tim, Mon Sep 15 16:52:02 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
# Line 32 | Line 36 | class SimInfo{ (public)
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
39 +  unsigned int nZconstraints; // the number of zConstraints
40  
41    unsigned int setTemp;   // boolean to set the temperature at each sampleTime
42 +  unsigned int resetIntegrator; // boolean to reset the integrator
43  
44    unsigned int n_dipoles; // number of dipoles
45  
# Line 85 | Line 91 | class SimInfo{ (public)
91    double target_temp;            // the target temperature of the system
92    double thermalTime;            // the temp kick interval
93    double currentTime;            // Used primarily for correlation Functions
94 +  double resetTime;              // Use to reset the integrator periodically
95  
96    int n_mol;           // n_molecules;
97    Molecule* molecules; // the array of molecules
# Line 103 | Line 110 | class SimInfo{ (public)
110    char sampleName[300]; // the name of the dump file to be written
111    char statusName[300]; // the name of the stat file to be written
112  
113 <
113 >  int seed;                    //seed for random number generator
114    // refreshes the sim if things get changed (load balanceing, volume
115    // adjustment, etc.)
116  
# Line 137 | Line 144 | class SimInfo{ (public)
144    double getEcr( void )   { return ecr; }
145    double getEst( void )   { return est; }
146  
147 <  void setTime( double theTime ) { currentTime = theTime };
148 <  double getTime( void ) { return currentTime };
147 >  void setTime( double theTime ) { currentTime = theTime; }
148 >  void incrTime( double dt ) { currentTime += dt; }
149 >  void decrTime( double dt ) { currentTime -= dt; }
150 >  double getTime( void ) { return currentTime; }
151  
152    void wrapVector( double thePos[3] );
153  
# Line 149 | Line 158 | class SimInfo{ (public)
158    void printMat3(double A[3][3]);
159    void printMat9(double A[9]);
160    double matDet3(double m[3][3]);
161 +  double matTrace3(double m[3][3]);
162 +
163 +  SimState* getConfiguration( void ) { return myConfiguration; }
164    
165 +  void addProperty(GenericData* prop);
166 +  GenericData* getProperty(const string& propName);
167 +  vector<GenericData*> getProperties();      
168 +
169 +  int getSeed(void) {  return seed; }
170 +  void setSeed(int theSeed) {  seed = theSeed;}
171 +
172   private:
173  
174 +  SimState* myConfiguration;
175 +
176    double origRcut, origEcr;
177    int boxIsInit, haveOrigRcut, haveOrigEcr;
178  
# Line 173 | Line 194 | class SimInfo{ (public)
194    void (*setFortranBoxSize) setFortranBoxList;
195    
196    void (*notifyFortranCutOffs) notifyFortranCutOffList;
197 +  
198 +  //Addtional Properties of SimInfo
199 +  map<string, GenericData*> properties;
200  
201   };
202  

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