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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 787 by mmeineke, Thu Sep 25 19:27:15 2003 UTC vs.
Revision 845 by gezelter, Thu Oct 30 18:59:20 2003 UTC

# Line 97 | Line 97 | class SimInfo{ (public)
97    int n_mol;           // n_molecules;
98    Molecule* molecules; // the array of molecules
99    
100 <  int nComponents;           // the number of componentsin the system
100 >  int nComponents;           // the number of components in the system
101    int* componentsNmol;       // the number of molecules of each component
102    MoleculeStamp** compStamps;// the stamps matching the components
103    LinkedMolStamp* headStamp; // list of stamps used in the simulation
# Line 120 | Line 120 | class SimInfo{ (public)
120  
121    // sets the internal function pointer to fortran.
122  
123 <  void setInternal( void (*fSetup) setFortranSimList,
124 <                    void (*fBox) setFortranBoxList,
125 <                    void (*fCut) notifyFortranCutOffList ){
123 >  void setInternal( setFortranSim_TD fSetup,
124 >                    setFortranBox_TD fBox,
125 >                    notifyFortranCutOff_TD fCut){
126      setFsimulation = fSetup;
127      setFortranBoxSize = fBox;
128      notifyFortranCutOffs = fCut;
# Line 138 | Line 138 | class SimInfo{ (public)
138    void scaleBox( double scale );
139    
140    void setRcut( double theRcut );
141 +  void setDefaultRcut( double theRcut );
142    void setEcr( double theEcr );
143 +  void setDefaultEcr( double theEcr );
144    void setEcr( double theEcr, double theEst );
145 +  void setDefaultEcr( double theEcr, double theEst );
146 +  void checkCutOffs( void );
147  
148    double getRcut( void )  { return rCut; }
149    double getRlist( void ) { return rList; }
150    double getEcr( void )   { return ecr; }
151    double getEst( void )   { return est; }
152 +  double getMaxCutoff( void ) { return maxCutoff; }
153  
154    void setTime( double theTime ) { currentTime = theTime; }
155 <  void incrTime( double dt ) { currentTime += dt; }
156 <  void decrTime( double dt ) { currentTime -= dt; }
155 >  void incrTime( double the_dt ) { currentTime += the_dt; }
156 >  void decrTime( double the_dt ) { currentTime -= the_dt; }
157    double getTime( void ) { return currentTime; }
158  
159    void wrapVector( double thePos[3] );
# Line 197 | Line 202 | class SimInfo{ (public)
202    void calcHmatInv( void );
203    void calcBoxL();
204    double calcMaxCutOff();
200 –  void checkCutOffs( void );
205  
206 +
207    // private function to initialize the fortran side of the simulation
208 <  void (*setFsimulation) setFortranSimList;
208 >  setFortranSim_TD setFsimulation;
209  
210 <  void (*setFortranBoxSize) setFortranBoxList;
210 >  setFortranBox_TD setFortranBoxSize;
211    
212 <  void (*notifyFortranCutOffs) notifyFortranCutOffList;
212 >  notifyFortranCutOff_TD notifyFortranCutOffs;
213    
214    //Addtional Properties of SimInfo
215    map<string, GenericData*> properties;

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