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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 790 by mmeineke, Mon Sep 29 21:16:11 2003 UTC vs.
Revision 941 by gezelter, Tue Jan 13 23:01:43 2004 UTC

# Line 81 | Line 81 | class SimInfo{ (public)
81    int usePBC; // whether we use periodic boundry conditions.
82    int useLJ;
83    int useSticky;
84 <  int useDipole;
84 >  int useCharges;
85 >  int useDipoles;
86    int useReactionField;
87    int useGB;
88    int useEAM;
89    
90 +  bool useInitXSstate;
91 +  double orthoTolerance;
92  
93    double dt, run_time;           // the time step and total time
94    double sampleTime, statusTime; // the position and energy dump frequencies
# Line 97 | Line 100 | class SimInfo{ (public)
100    int n_mol;           // n_molecules;
101    Molecule* molecules; // the array of molecules
102    
103 <  int nComponents;           // the number of componentsin the system
103 >  int nComponents;           // the number of components in the system
104    int* componentsNmol;       // the number of molecules of each component
105    MoleculeStamp** compStamps;// the stamps matching the components
106    LinkedMolStamp* headStamp; // list of stamps used in the simulation
# Line 120 | Line 123 | class SimInfo{ (public)
123  
124    // sets the internal function pointer to fortran.
125  
126 <  void setInternal( void (*fSetup) setFortranSimList,
127 <                    void (*fBox) setFortranBoxList,
128 <                    void (*fCut) notifyFortranCutOffList ){
126 >  void setInternal( setFortranSim_TD fSetup,
127 >                    setFortranBox_TD fBox,
128 >                    notifyFortranCutOff_TD fCut){
129      setFsimulation = fSetup;
130      setFortranBoxSize = fBox;
131      notifyFortranCutOffs = fCut;
# Line 137 | Line 140 | class SimInfo{ (public)
140    void getBoxM( double theBox[3][3] );
141    void scaleBox( double scale );
142    
143 <  void setRcut( double theRcut );
144 <  void setEcr( double theEcr );
145 <  void setEcr( double theEcr, double theEst );
143 >  void setDefaultRcut( double theRcut );
144 >  void setDefaultEcr( double theEcr );
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 the_dt ) { currentTime += the_dt; }
# Line 179 | Line 184 | class SimInfo{ (public)
184  
185    SimState* myConfiguration;
186  
187 <  double origRcut, origEcr;
183 <  int boxIsInit, haveOrigRcut, haveOrigEcr;
187 >  int boxIsInit, haveRcut, haveEcr;
188  
185 –  double oldEcr;
186 –  double oldRcut;
187 –
189    double rList, rCut; // variables for the neighborlist
190    double ecr;             // the electrostatic cutoff radius
191    double est;             // the electrostatic skin thickness
# Line 193 | Line 194 | class SimInfo{ (public)
194    double distXY;
195    double distYZ;
196    double distZX;
197 +
198 +
199    
200    void calcHmatInv( void );
201    void calcBoxL();
202    double calcMaxCutOff();
200 –  void checkCutOffs( void );
203  
204 +
205    // private function to initialize the fortran side of the simulation
206 <  void (*setFsimulation) setFortranSimList;
206 >  setFortranSim_TD setFsimulation;
207  
208 <  void (*setFortranBoxSize) setFortranBoxList;
208 >  setFortranBox_TD setFortranBoxSize;
209    
210 <  void (*notifyFortranCutOffs) notifyFortranCutOffList;
210 >  notifyFortranCutOff_TD notifyFortranCutOffs;
211    
212    //Addtional Properties of SimInfo
213    map<string, GenericData*> properties;

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