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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 823 by mmeineke, Mon Oct 27 22:07:48 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;
90    
91 +  bool useInitXSstate;
92 +  double orthoTolerance;
93  
94    double dt, run_time;           // the time step and total time
95    double sampleTime, statusTime; // the position and energy dump frequencies
# Line 107 | 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 120 | Line 127 | class SimInfo{ (public)
127  
128    // sets the internal function pointer to fortran.
129  
130 <  void setInternal( void (*fSetup) setFortranSimList,
131 <                    void (*fBox) setFortranBoxList,
132 <                    void (*fCut) notifyFortranCutOffList ){
130 >  void setInternal( setFortranSim_TD fSetup,
131 >                    setFortranBox_TD fBox,
132 >                    notifyFortranCutOff_TD fCut){
133      setFsimulation = fSetup;
134      setFortranBoxSize = fBox;
135      notifyFortranCutOffs = fCut;
# Line 137 | Line 144 | class SimInfo{ (public)
144    void getBoxM( double theBox[3][3] );
145    void scaleBox( double scale );
146    
147 <  void setRcut( double theRcut );
148 <  void setEcr( double theEcr );
149 <  void setEcr( double theEcr, double theEst );
147 >  void setDefaultRcut( double theRcut );
148 >  void setDefaultEcr( double theEcr );
149 >  void setDefaultEcr( double theEcr, double theEst );
150 >  void checkCutOffs( void );
151  
152    double getRcut( void )  { return rCut; }
153    double getRlist( void ) { return rList; }
# Line 180 | Line 188 | class SimInfo{ (public)
188  
189    SimState* myConfiguration;
190  
191 <  double origRcut, origEcr;
184 <  int boxIsInit, haveOrigRcut, haveOrigEcr;
191 >  int boxIsInit, haveRcut, haveEcr;
192  
186 –  double oldEcr;
187 –  double oldRcut;
188 –
193    double rList, rCut; // variables for the neighborlist
194    double ecr;             // the electrostatic cutoff radius
195    double est;             // the electrostatic skin thickness
# Line 194 | Line 198 | class SimInfo{ (public)
198    double distXY;
199    double distYZ;
200    double distZX;
201 +
202 +
203    
204    void calcHmatInv( void );
205    void calcBoxL();
206    double calcMaxCutOff();
201 –  void checkCutOffs( void );
207  
208 +
209    // private function to initialize the fortran side of the simulation
210 <  void (*setFsimulation) setFortranSimList;
210 >  setFortranSim_TD setFsimulation;
211  
212 <  void (*setFortranBoxSize) setFortranBoxList;
212 >  setFortranBox_TD setFortranBoxSize;
213    
214 <  void (*notifyFortranCutOffs) notifyFortranCutOffList;
214 >  notifyFortranCutOff_TD notifyFortranCutOffs;
215    
216    //Addtional Properties of SimInfo
217    map<string, GenericData*> properties;

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