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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 457 by gezelter, Fri Apr 4 19:16:11 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

# Line 16 | Line 16 | SimInfo::SimInfo(){
16    n_constraints = 0;
17    n_oriented = 0;
18    n_dipoles = 0;
19 +  ndf = 0;
20 +  ndfRaw = 0;
21    the_integrator = NULL;
22    setTemp = 0;
23    thermalTime = 0.0;
# Line 33 | 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 44 | Line 92 | void SimInfo::getBox(double theBox[3]) {
92    theBox[1] = box_y;
93    theBox[2] = box_z;
94   }
95 +
96 + int SimInfo::getNDF(){
97 +  int ndf_local, ndf;
98    
99 +  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
100 +
101 + #ifdef IS_MPI
102 +  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
103 + #else
104 +  ndf = ndf_local;
105 + #endif
106 +
107 +  ndf = ndf - 3;
108 +
109 +  return ndf;
110 + }
111 +
112 + int SimInfo::getNDFraw() {
113 +  int ndfRaw_local, ndfRaw;
114 +
115 +  // Raw degrees of freedom that we have to set
116 +  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
117 +  
118 + #ifdef IS_MPI
119 +  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
120 + #else
121 +  ndfRaw = ndfRaw_local;
122 + #endif
123 +
124 +  return ndfRaw;
125 + }
126 +
127   void SimInfo::refreshSim(){
128  
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 57 | Line 140 | void SimInfo::refreshSim(){
140  
141    fInfo.rlist = rList;
142    fInfo.rcut = rCut;
60 –  fInfo.rrf = ecr;
61 –  fInfo.rt = ecr - est;
62 –  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 77 | Line 163 | void SimInfo::refreshSim(){
163  
164    isError = 0;
165  
80 – //   fInfo;
81 – //   n_atoms;
82 – //   identArray;
83 – //   n_exclude;
84 – //   excludes;
85 – //   nGlobalExcludes;
86 – //   globalExcludes;
87 – //   isError;
88 –
166    setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl,
167 <                  &nGlobalExcludes, globalExcludes, &isError );
167 >                  &nGlobalExcludes, globalExcludes, molMembershipArray,
168 >                  &isError );
169  
170    if( isError ){
171  
# Line 102 | Line 180 | void SimInfo::refreshSim(){
180             "succesfully sent the simulation information to fortran.\n");
181    MPIcheckPoint();
182   #endif // is_mpi
183 +
184 +  this->ndf = this->getNDF();
185 +  this->ndfRaw = this->getNDFraw();
186 +
187   }
188  

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