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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC vs.
Revision 1064 by tim, Tue Feb 24 15:44:45 2004 UTC

# Line 15 | Line 15
15   #include "fSimulation.h"
16   #include "fortranWrapDefines.hpp"
17   #include "GenericData.hpp"
18 + //#include "Minimizer.hpp"
19 + //#include "OOPSEMinimizer.hpp"
20  
21 <
20 <
21 > class OOPSEMinimizer;
22   class SimInfo{
23  
24   public:
# Line 81 | Line 82 | class SimInfo{ (public)
82    int usePBC; // whether we use periodic boundry conditions.
83    int useLJ;
84    int useSticky;
85 <  int useDipole;
85 >  int useCharges;
86 >  int useDipoles;
87    int useReactionField;
88    int useGB;
89    int useEAM;
# Line 109 | Line 111 | class SimInfo{ (public)
111    char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
112    BaseIntegrator *the_integrator; // the integrator of the simulation
113  
114 +  OOPSEMinimizer* the_minimizer; // the energy minimizer
115 +  bool has_minimizer;
116 +
117    char finalName[300];  // the name of the eor file to be written
118    char sampleName[300]; // the name of the dump file to be written
119    char statusName[300]; // the name of the stat file to be written
# Line 139 | Line 144 | class SimInfo{ (public)
144    void getBoxM( double theBox[3][3] );
145    void scaleBox( double scale );
146    
142 –  void setRcut( double theRcut );
147    void setDefaultRcut( double theRcut );
144 –  void setEcr( double theEcr );
148    void setDefaultEcr( double theEcr );
146 –  void setEcr( double theEcr, double theEst );
149    void setDefaultEcr( double theEcr, double theEst );
150    void checkCutOffs( void );
151  
# Line 186 | Line 188 | class SimInfo{ (public)
188  
189    SimState* myConfiguration;
190  
191 <  double origRcut, origEcr;
190 <  int boxIsInit, haveOrigRcut, haveOrigEcr;
191 >  int boxIsInit, haveRcut, haveEcr;
192  
192 –  double oldEcr;
193 –  double oldRcut;
194 –
193    double rList, rCut; // variables for the neighborlist
194    double ecr;             // the electrostatic cutoff radius
195    double est;             // the electrostatic skin thickness

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