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 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC vs.
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC

# Line 36 | Line 36 | class SimInfo{ (public)
36    unsigned int setTemp;   // boolean to set the temperature at each sampleTime
37  
38    unsigned int n_dipoles; // number of dipoles
39 –  double ecr;             // the electrostatic cutoff radius
40 –  double est;             // the electrostatic skin thickness
41 –  double dielectric;      // the dielectric of the medium for reaction field
39  
40 +
41    int n_exclude;  // the # of pairs excluded from long range forces
42    Exclude** excludes;       // the pairs themselves
43  
# Line 65 | Line 63 | class SimInfo{ (public)
63                        //  
64    double HmatInv[3][3];
65  
66 <  double boxLx, boxLy, boxLz; // the box Lengths
66 >  double boxL[3]; // The Lengths of the 3 column vectors of Hmat
67    double boxVol;
68    int orthoRhombic;
69    
70  
71 +  double dielectric;      // the dielectric of the medium for reaction field
72  
74 –  double rList, rCut; // variables for the neighborlist
73    
74    int usePBC; // whether we use periodic boundry conditions.
75    int useLJ;
# Line 86 | Line 84 | class SimInfo{ (public)
84    double sampleTime, statusTime; // the position and energy dump frequencies
85    double target_temp;            // the target temperature of the system
86    double thermalTime;            // the temp kick interval
87 +  double currentTime;            // Used primarily for correlation Functions
88  
89    int n_mol;           // n_molecules;
90    Molecule* molecules; // the array of molecules
# Line 114 | Line 113 | class SimInfo{ (public)
113    // sets the internal function pointer to fortran.
114  
115    void setInternal( void (*fSetup) setFortranSimList,
116 <                    void (*fBox) setFortranBoxList ){
116 >                    void (*fBox) setFortranBoxList,
117 >                    void (*fCut) notifyFortranCutOffList ){
118      setFsimulation = fSetup;
119      setFortranBoxSize = fBox;
120 +    notifyFortranCutOffs = fCut;
121    }
122  
123    int getNDF();
# Line 126 | Line 127 | class SimInfo{ (public)
127    void setBoxM( double newBox[3][3] );
128    void getBoxM( double theBox[3][3] );
129    void scaleBox( double scale );
130 +  
131 +  void setRcut( double theRcut );
132 +  void setEcr( double theEcr );
133 +  void setEcr( double theEcr, double theEst );
134  
135 +  double getRcut( void )  { return rCut; }
136 +  double getRlist( void ) { return rList; }
137 +  double getEcr( void )   { return ecr; }
138 +  double getEst( void )   { return est; }
139 +
140 +  void setTime( double theTime ) { currentTime = theTime; }
141 +  void incrTime( double dt ) { currentTime += dt; }
142 +  void decrTime( double dt ) { currentTime -= dt; }
143 +  double getTime( void ) { return currentTime; }
144 +
145    void wrapVector( double thePos[3] );
146  
147    void matMul3(double a[3][3], double b[3][3], double out[3][3]);
# Line 138 | Line 153 | class SimInfo{ (public)
153    double matDet3(double m[3][3]);
154    
155   private:
156 +
157 +  double origRcut, origEcr;
158 +  int boxIsInit, haveOrigRcut, haveOrigEcr;
159 +
160 +  double oldEcr;
161 +  double oldRcut;
162 +
163 +  double rList, rCut; // variables for the neighborlist
164 +  double ecr;             // the electrostatic cutoff radius
165 +  double est;             // the electrostatic skin thickness
166 +  double maxCutoff;
167    
168    void calcHmatInv( void );
169    void calcBoxL();
170 +  void checkCutOffs( void );
171  
172    // private function to initialize the fortran side of the simulation
173    void (*setFsimulation) setFortranSimList;
174  
175    void (*setFortranBoxSize) setFortranBoxList;
176 +  
177 +  void (*notifyFortranCutOffs) notifyFortranCutOffList;
178 +
179   };
180  
181  

Diff Legend

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