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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 836 by mmeineke, Tue Oct 28 22:25:46 2003 UTC vs.
Revision 859 by mmeineke, Mon Nov 10 21:50:36 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 137 | Line 139 | class SimInfo{ (public)
139    void getBoxM( double theBox[3][3] );
140    void scaleBox( double scale );
141    
142 <  void setRcut( double theRcut );
143 <  void setEcr( double theEcr );
144 <  void setEcr( double theEcr, double theEst );
142 >  void setDefaultRcut( double theRcut );
143 >  void setDefaultEcr( double theEcr );
144 >  void setDefaultEcr( double theEcr, double theEst );
145 >  void checkCutOffs( void );
146  
147    double getRcut( void )  { return rCut; }
148    double getRlist( void ) { return rList; }
# Line 180 | Line 183 | class SimInfo{ (public)
183  
184    SimState* myConfiguration;
185  
186 <  double origRcut, origEcr;
184 <  int boxIsInit, haveOrigRcut, haveOrigEcr;
186 >  int boxIsInit, haveRcut, haveEcr;
187  
186 –  double oldEcr;
187 –  double oldRcut;
188 –
188    double rList, rCut; // variables for the neighborlist
189    double ecr;             // the electrostatic cutoff radius
190    double est;             // the electrostatic skin thickness
# Line 194 | Line 193 | class SimInfo{ (public)
193    double distXY;
194    double distYZ;
195    double distZX;
196 +
197 +
198    
199    void calcHmatInv( void );
200    void calcBoxL();
201    double calcMaxCutOff();
201 –  void checkCutOffs( void );
202  
203 +
204    // private function to initialize the fortran side of the simulation
205    setFortranSim_TD setFsimulation;
206  

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