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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 670 by mmeineke, Thu Aug 7 21:47:18 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 137 | Line 141 | class SimInfo{ (public)
141    double getEcr( void )   { return ecr; }
142    double getEst( void )   { return est; }
143  
144 <  void setTime( double theTime ) { currentTime = theTime };
144 >  void setTime( double theTime ) { currentTime = theTime; }
145    void incrTime( double dt ) { currentTime += dt; }
146    void decrTime( double dt ) { currentTime -= dt; }
147 <  double getTime( void ) { return currentTime };
147 >  double getTime( void ) { return currentTime; }
148  
149    void wrapVector( double thePos[3] );
150  
# Line 151 | Line 155 | class SimInfo{ (public)
155    void printMat3(double A[3][3]);
156    void printMat9(double A[9]);
157    double matDet3(double m[3][3]);
158 +
159 +  SimState* getConfiguration( void ) { return myConfiguration; }
160    
161 +  void addProperty(GenericData* prop);
162 +  GenericData* getProperty(const string& propName);
163 +  vector<GenericData*> getProperties();      
164 +
165   private:
166  
167 +  SimState* myConfiguration;
168 +
169    double origRcut, origEcr;
170    int boxIsInit, haveOrigRcut, haveOrigEcr;
171  
# Line 175 | Line 187 | class SimInfo{ (public)
187    void (*setFortranBoxSize) setFortranBoxList;
188    
189    void (*notifyFortranCutOffs) notifyFortranCutOffList;
190 +  
191 +  //Addtional Properties of SimInfo
192 +  map<string, GenericData*> properties;
193  
194   };
195  

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