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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 621 by gezelter, Wed Jul 16 02:11:02 2003 UTC vs.
Revision 626 by mmeineke, Wed Jul 16 21:30:56 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 70 | Line 68 | class SimInfo{ (public)
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 114 | Line 112 | class SimInfo{ (public)
112    // sets the internal function pointer to fortran.
113  
114    void setInternal( void (*fSetup) setFortranSimList,
115 <                    void (*fBox) setFortranBoxList ){
115 >                    void (*fBox) setFortranBoxList,
116 >                    void (*fCut) notifyFortranCutOffList ){
117      setFsimulation = fSetup;
118      setFortranBoxSize = fBox;
119 +    notifyFortranCutOffs = fCut;
120    }
121  
122    int getNDF();
# Line 126 | Line 126 | class SimInfo{ (public)
126    void setBoxM( double newBox[3][3] );
127    void getBoxM( double theBox[3][3] );
128    void scaleBox( double scale );
129 +  
130 +  void setRcut( double theRcut );
131 +  void setEcr( double theEcr );
132 +  void setEcr( double theEcr, double theEst );
133  
134 +  double getRcut( void )  { return rCut; }
135 +  double getRlist( void ) { return rList; }
136 +  double getEcr( void )   { return ecr; }
137 +  double getEst( void )   { return est; }
138 +
139 +
140    void wrapVector( double thePos[3] );
141  
142    void matMul3(double a[3][3], double b[3][3], double out[3][3]);
# Line 138 | Line 148 | class SimInfo{ (public)
148    double matDet3(double m[3][3]);
149    
150   private:
151 +
152 +  double origRcut, origEcr;
153 +  int boxIsInit, haveOrigRcut, haveOrigEcr;
154 +
155 +  double oldEcr;
156 +  double oldRcut;
157 +
158 +  double rList, rCut; // variables for the neighborlist
159 +  double ecr;             // the electrostatic cutoff radius
160 +  double est;             // the electrostatic skin thickness
161 +  double maxCutoff;
162    
163    void calcHmatInv( void );
164    void calcBoxL();
165 +  void checkCutOffs( void );
166  
167    // private function to initialize the fortran side of the simulation
168    void (*setFsimulation) setFortranSimList;
169  
170    void (*setFortranBoxSize) setFortranBoxList;
171 +  
172 +  void (*notifyFortranCutOffs) notifyFortranCutOffList;
173 +
174   };
175  
176  

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