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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 458 by gezelter, Fri Apr 4 19:47:19 2003 UTC vs.
Revision 482 by chuckv, Tue Apr 8 22:38:43 2003 UTC

# Line 35 | Line 35 | void SimInfo::setBox(double newBox[3]) {
35   }
36  
37   void SimInfo::setBox(double newBox[3]) {
38 +  double smallestBox, maxCutoff;
39 +  int status;
40    box_x = newBox[0];
41    box_y = newBox[1];
42    box_z = newBox[2];
43    setFortranBoxSize(newBox);
44 +
45 +  smallestBox = box_x;
46 +  if (box_y < smallestBox) smallestBox = box_y;
47 +  if (box_z < smallestBox) smallestBox = box_z;
48 +
49 +  maxCutoff = smallestBox / 2.0;
50 +
51 +  if (rList > maxCutoff) {
52 +    sprintf( painCave.errMsg,
53 +             "New Box size is forcing neighborlist radius down to %lf\n",
54 +             maxCutoff );
55 +    painCave.isFatal = 0;
56 +    simError();
57 +
58 +    rList = maxCutoff;
59 +
60 +    sprintf( painCave.errMsg,
61 +             "New Box size is forcing cutoff radius down to %lf\n",
62 +             maxCutoff - 1.0 );
63 +    painCave.isFatal = 0;
64 +    simError();
65 +
66 +    rCut = rList - 1.0;
67 +
68 +    // list radius changed so we have to refresh the simulation structure.
69 +    refreshSim();
70 +  }
71 +
72 +  if (rCut > maxCutoff) {
73 +    sprintf( painCave.errMsg,
74 +             "New Box size is forcing cutoff radius down to %lf\n",
75 +             maxCutoff );
76 +    painCave.isFatal = 0;
77 +    simError();
78 +
79 +    status = 0;
80 +    LJ_new_rcut(&rCut, &status);
81 +    if (status != 0) {
82 +      sprintf( painCave.errMsg,
83 +               "Error in recomputing LJ shifts based on new rcut\n");
84 +      painCave.isFatal = 1;
85 +      simError();
86 +    }
87 +  }
88   }
89  
90   void SimInfo::getBox(double theBox[3]) {
# Line 83 | Line 129 | void SimInfo::refreshSim(){
129    simtype fInfo;
130    int isError;
131    int* excl;
132 +  
133 +  fInfo.rrf = 0.0;
134 +  fInfo.rt = 0.0;
135 +  fInfo.dielect = 0.0;
136  
137    fInfo.box[0] = box_x;
138    fInfo.box[1] = box_y;
# Line 90 | Line 140 | void SimInfo::refreshSim(){
140  
141    fInfo.rlist = rList;
142    fInfo.rcut = rCut;
93 –  fInfo.rrf = ecr;
94 –  fInfo.rt = ecr - est;
95 –  fInfo.dielect = dielectric;
143  
144 +  if( useDipole ){
145 +    fInfo.rrf = ecr;
146 +    fInfo.rt = ecr - est;
147 +    if( useReactionField )fInfo.dielect = dielectric;
148 +  }
149 +
150    fInfo.SIM_uses_PBC = usePBC;
151    //fInfo.SIM_uses_LJ = 0;
152    fInfo.SIM_uses_LJ = useLJ;
# Line 136 | Line 189 | void SimInfo::refreshSim(){
189    MPIcheckPoint();
190   #endif // is_mpi
191  
192 <  ndf = this->getNDF();
193 <  ndfRaw = this->getNDFraw();
192 >  this->ndf = this->getNDF();
193 >  this->ndfRaw = this->getNDFraw();
194  
195   }
196  

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