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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 643 by mmeineke, Mon Jul 21 21:27:40 2003 UTC vs.
Revision 660 by tim, Thu Jul 31 19:59:34 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"
# Line 11 | Line 13
13   #define __C
14   #include "fSimulation.h"
15   #include "fortranWrapDefines.hpp"
16 + #include "GenericData.hpp"
17  
18  
19  
# Line 19 | Line 22 | class SimInfo{ (public)
22   public:
23  
24    SimInfo();
25 <  ~SimInfo(){}
25 >  ~SimInfo();
26  
27    int n_atoms; // the number of atoms
28    Atom **atoms; // the array of atom objects
# Line 137 | Line 140 | class SimInfo{ (public)
140    double getEcr( void )   { return ecr; }
141    double getEst( void )   { return est; }
142  
143 <  void setTime( double theTime ) { currentTime = theTime };
143 >  void setTime( double theTime ) { currentTime = theTime; }
144    void incrTime( double dt ) { currentTime += dt; }
145    void decrTime( double dt ) { currentTime -= dt; }
146 <  double getTime( void ) { return currentTime };
146 >  double getTime( void ) { return currentTime; }
147  
148    void wrapVector( double thePos[3] );
149  
# Line 152 | Line 155 | class SimInfo{ (public)
155    void printMat9(double A[9]);
156    double matDet3(double m[3][3]);
157    
158 +  
159 +  void addProperty(GenericData* prop);
160 +  GenericData* getProperty(const string& propName);
161 +  vector<GenericData*> getProperties();      
162 +  
163   private:
164  
165    double origRcut, origEcr;
# Line 175 | Line 183 | class SimInfo{ (public)
183    void (*setFortranBoxSize) setFortranBoxList;
184    
185    void (*notifyFortranCutOffs) notifyFortranCutOffList;
186 +  
187 +  //Addtional Properties of SimInfo
188 +  map<string, GenericData*> properties;
189  
190   };
191  

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