ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 787 by mmeineke, Thu Sep 25 19:27:15 2003 UTC vs.
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

# Line 86 | Line 86 | class SimInfo{ (public)
86    int useGB;
87    int useEAM;
88    
89 +  bool useInitXSstate;
90 +  double orthoTolerance;
91  
92    double dt, run_time;           // the time step and total time
93    double sampleTime, statusTime; // the position and energy dump frequencies
# Line 97 | Line 99 | class SimInfo{ (public)
99    int n_mol;           // n_molecules;
100    Molecule* molecules; // the array of molecules
101    
102 <  int nComponents;           // the number of componentsin the system
102 >  int nComponents;           // the number of components in the system
103    int* componentsNmol;       // the number of molecules of each component
104    MoleculeStamp** compStamps;// the stamps matching the components
105    LinkedMolStamp* headStamp; // list of stamps used in the simulation
# Line 120 | Line 122 | class SimInfo{ (public)
122  
123    // sets the internal function pointer to fortran.
124  
125 <  void setInternal( void (*fSetup) setFortranSimList,
126 <                    void (*fBox) setFortranBoxList,
127 <                    void (*fCut) notifyFortranCutOffList ){
125 >  void setInternal( setFortranSim_TD fSetup,
126 >                    setFortranBox_TD fBox,
127 >                    notifyFortranCutOff_TD fCut){
128      setFsimulation = fSetup;
129      setFortranBoxSize = fBox;
130      notifyFortranCutOffs = fCut;
# Line 138 | Line 140 | class SimInfo{ (public)
140    void scaleBox( double scale );
141    
142    void setRcut( double theRcut );
143 +  void setDefaultRcut( double theRcut );
144    void setEcr( double theEcr );
145 +  void setDefaultEcr( double theEcr );
146    void setEcr( double theEcr, double theEst );
147 +  void setDefaultEcr( double theEcr, double theEst );
148 +  void checkCutOffs( void );
149  
150    double getRcut( void )  { return rCut; }
151    double getRlist( void ) { return rList; }
152    double getEcr( void )   { return ecr; }
153    double getEst( void )   { return est; }
154 +  double getMaxCutoff( void ) { return maxCutoff; }
155  
156    void setTime( double theTime ) { currentTime = theTime; }
157 <  void incrTime( double dt ) { currentTime += dt; }
158 <  void decrTime( double dt ) { currentTime -= dt; }
157 >  void incrTime( double the_dt ) { currentTime += the_dt; }
158 >  void decrTime( double the_dt ) { currentTime -= the_dt; }
159    double getTime( void ) { return currentTime; }
160  
161    void wrapVector( double thePos[3] );
# Line 193 | Line 200 | class SimInfo{ (public)
200    double distXY;
201    double distYZ;
202    double distZX;
203 +
204 +
205    
206    void calcHmatInv( void );
207    void calcBoxL();
208    double calcMaxCutOff();
200 –  void checkCutOffs( void );
209  
210 +
211    // private function to initialize the fortran side of the simulation
212 <  void (*setFsimulation) setFortranSimList;
212 >  setFortranSim_TD setFsimulation;
213  
214 <  void (*setFortranBoxSize) setFortranBoxList;
214 >  setFortranBox_TD setFortranBoxSize;
215    
216 <  void (*notifyFortranCutOffs) notifyFortranCutOffList;
216 >  notifyFortranCutOff_TD notifyFortranCutOffs;
217    
218    //Addtional Properties of SimInfo
219    map<string, GenericData*> properties;

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines