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 836 by mmeineke, Tue Oct 28 22:25:46 2003 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC

# Line 15 | Line 15
15   #include "fSimulation.h"
16   #include "fortranWrapDefines.hpp"
17   #include "GenericData.hpp"
18 + #include "Minimizer.hpp"
19  
20  
20 –
21   class SimInfo{
22  
23   public:
# 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 107 | Line 110 | class SimInfo{ (public)
110    char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
111    BaseIntegrator *the_integrator; // the integrator of the simulation
112  
113 +  Minimizer* the_minimizer; // the energy minimizer
114 +  bool has_minimizer;
115 +
116    char finalName[300];  // the name of the eor file to be written
117    char sampleName[300]; // the name of the dump file to be written
118    char statusName[300]; // the name of the stat file to be written
# Line 137 | Line 143 | class SimInfo{ (public)
143    void getBoxM( double theBox[3][3] );
144    void scaleBox( double scale );
145    
146 <  void setRcut( double theRcut );
147 <  void setEcr( double theEcr );
148 <  void setEcr( double theEcr, double theEst );
146 >  void setDefaultRcut( double theRcut );
147 >  void setDefaultEcr( double theEcr );
148 >  void setDefaultEcr( double theEcr, double theEst );
149 >  void checkCutOffs( void );
150  
151    double getRcut( void )  { return rCut; }
152    double getRlist( void ) { return rList; }
# Line 180 | Line 187 | class SimInfo{ (public)
187  
188    SimState* myConfiguration;
189  
190 <  double origRcut, origEcr;
184 <  int boxIsInit, haveOrigRcut, haveOrigEcr;
190 >  int boxIsInit, haveRcut, haveEcr;
191  
186 –  double oldEcr;
187 –  double oldRcut;
188 –
192    double rList, rCut; // variables for the neighborlist
193    double ecr;             // the electrostatic cutoff radius
194    double est;             // the electrostatic skin thickness
# Line 194 | Line 197 | class SimInfo{ (public)
197    double distXY;
198    double distYZ;
199    double distZX;
200 +
201 +
202    
203    void calcHmatInv( void );
204    void calcBoxL();
205    double calcMaxCutOff();
201 –  void checkCutOffs( void );
206  
207 +
208    // private function to initialize the fortran side of the simulation
209    setFortranSim_TD setFsimulation;
210  

Diff Legend

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