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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 767 by tim, Tue Sep 16 20:02:11 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 ndfTrans;   // number of translational degrees of freedom
40 +  unsigned int nZconstraints; // the number of zConstraints
41  
42    unsigned int setTemp;   // boolean to set the temperature at each sampleTime
43 +  unsigned int resetIntegrator; // boolean to reset the integrator
44  
45    unsigned int n_dipoles; // number of dipoles
46  
# 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 151 | Line 160 | class SimInfo{ (public)
160    void printMat3(double A[3][3]);
161    void printMat9(double A[9]);
162    double matDet3(double m[3][3]);
163 +  double matTrace3(double m[3][3]);
164 +
165 +  SimState* getConfiguration( void ) { return myConfiguration; }
166    
167 +  void addProperty(GenericData* prop);
168 +  GenericData* getProperty(const string& propName);
169 +  vector<GenericData*> getProperties();      
170 +
171 +  int getSeed(void) {  return seed; }
172 +  void setSeed(int theSeed) {  seed = theSeed;}
173 +
174   private:
175  
176 +  SimState* myConfiguration;
177 +
178    double origRcut, origEcr;
179    int boxIsInit, haveOrigRcut, haveOrigEcr;
180  
# Line 175 | Line 196 | class SimInfo{ (public)
196    void (*setFortranBoxSize) setFortranBoxList;
197    
198    void (*notifyFortranCutOffs) notifyFortranCutOffList;
199 +  
200 +  //Addtional Properties of SimInfo
201 +  map<string, GenericData*> properties;
202  
203   };
204  

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