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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 393 by mmeineke, Mon Mar 24 18:33:51 2003 UTC vs.
Revision 490 by gezelter, Fri Apr 11 15:16:59 2003 UTC

# Line 9 | Line 9 | SimInfo* currentInfo;
9  
10   #include "fortranWrappers.hpp"
11  
12 + #ifdef IS_MPI
13 + #include "mpiSimulation.hpp"
14 + #endif
15 +
16   SimInfo* currentInfo;
17  
18   SimInfo::SimInfo(){
# Line 16 | Line 20 | SimInfo::SimInfo(){
20    n_constraints = 0;
21    n_oriented = 0;
22    n_dipoles = 0;
23 +  ndf = 0;
24 +  ndfRaw = 0;
25    the_integrator = NULL;
26    setTemp = 0;
27    thermalTime = 0.0;
28 +  rCut = 0.0;
29  
30    usePBC = 0;
31    useLJ = 0;
# Line 28 | Line 35 | SimInfo::SimInfo(){
35    useGB = 0;
36    useEAM = 0;
37  
38 +  wrapMeSimInfo( this );
39 + }
40  
41 + void SimInfo::setBox(double newBox[3]) {
42 +  double smallestBox, maxCutoff;
43 +  int status;
44 +  box_x = newBox[0];
45 +  box_y = newBox[1];
46 +  box_z = newBox[2];
47 +  setFortranBoxSize(newBox);
48  
49 <  wrapMeSimInfo( this );
49 >  smallestBox = box_x;
50 >  if (box_y < smallestBox) smallestBox = box_y;
51 >  if (box_z < smallestBox) smallestBox = box_z;
52 >
53 >  maxCutoff = smallestBox / 2.0;
54 >
55 >  if (rList > maxCutoff) {
56 >    sprintf( painCave.errMsg,
57 >             "New Box size is forcing neighborlist radius down to %lf\n",
58 >             maxCutoff );
59 >    painCave.isFatal = 0;
60 >    simError();
61 >
62 >    rList = maxCutoff;
63 >
64 >    sprintf( painCave.errMsg,
65 >             "New Box size is forcing cutoff radius down to %lf\n",
66 >             maxCutoff - 1.0 );
67 >    painCave.isFatal = 0;
68 >    simError();
69 >
70 >    rCut = rList - 1.0;
71 >
72 >    // list radius changed so we have to refresh the simulation structure.
73 >    refreshSim();
74 >  }
75 >
76 >  if (rCut > maxCutoff) {
77 >    sprintf( painCave.errMsg,
78 >             "New Box size is forcing cutoff radius down to %lf\n",
79 >             maxCutoff );
80 >    painCave.isFatal = 0;
81 >    simError();
82 >
83 >    status = 0;
84 >    LJ_new_rcut(&rCut, &status);
85 >    if (status != 0) {
86 >      sprintf( painCave.errMsg,
87 >               "Error in recomputing LJ shifts based on new rcut\n");
88 >      painCave.isFatal = 1;
89 >      simError();
90 >    }
91 >  }
92   }
93  
94 + void SimInfo::getBox(double theBox[3]) {
95 +  theBox[0] = box_x;
96 +  theBox[1] = box_y;
97 +  theBox[2] = box_z;
98 + }
99 +
100 + int SimInfo::getNDF(){
101 +  int ndf_local, ndf;
102 +  
103 +  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
104 +
105 + #ifdef IS_MPI
106 +  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
107 + #else
108 +  ndf = ndf_local;
109 + #endif
110 +
111 +  ndf = ndf - 3;
112 +
113 +  return ndf;
114 + }
115 +
116 + int SimInfo::getNDFraw() {
117 +  int ndfRaw_local, ndfRaw;
118 +
119 +  // Raw degrees of freedom that we have to set
120 +  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
121 +  
122 + #ifdef IS_MPI
123 +  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
124 + #else
125 +  ndfRaw = ndfRaw_local;
126 + #endif
127 +
128 +  return ndfRaw;
129 + }
130 +
131   void SimInfo::refreshSim(){
132  
133    simtype fInfo;
134    int isError;
135 +  int n_global;
136 +  int* excl;
137 +  
138 +  fInfo.rrf = 0.0;
139 +  fInfo.rt = 0.0;
140 +  fInfo.dielect = 0.0;
141  
142    fInfo.box[0] = box_x;
143    fInfo.box[1] = box_y;
# Line 44 | Line 145 | void SimInfo::refreshSim(){
145  
146    fInfo.rlist = rList;
147    fInfo.rcut = rCut;
47 –  fInfo.rrf = rRF;
48 –  fInfo.rt = 0.95 * rRF;
49 –  fInfo.dielect = dielectric;
50 –
148  
149 +  if( useDipole ){
150 +    fInfo.rrf = ecr;
151 +    fInfo.rt = ecr - est;
152 +    if( useReactionField )fInfo.dielect = dielectric;
153 +  }
154 +
155    fInfo.SIM_uses_PBC = usePBC;
156 +  //fInfo.SIM_uses_LJ = 0;
157    fInfo.SIM_uses_LJ = useLJ;
158    fInfo.SIM_uses_sticky = useSticky;
159 <  fInfo.SIM_uses_dipoles = 0;
160 <  //  fInfo.SIM_uses_dipoles = useDipole;
159 >  //fInfo.SIM_uses_sticky = 0;
160 >  fInfo.SIM_uses_dipoles = useDipole;
161 >  //fInfo.SIM_uses_dipoles = 0;
162 >  //fInfo.SIM_uses_RF = useReactionField;
163    fInfo.SIM_uses_RF = 0;
58 –  //  fInfo.SIM_uses_RF = useReactionField;
164    fInfo.SIM_uses_GB = useGB;
165    fInfo.SIM_uses_EAM = useEAM;
166  
167 +  excl = Exclude::getArray();
168  
169 + #ifdef IS_MPI
170 +  n_global = mpiSim->getTotAtoms();
171 + #else
172 +  n_global = n_atoms;
173 + #endif
174 +
175    isError = 0;
176  
177 <  fInfo;
178 <  n_atoms;
179 <  identArray;
68 <  n_exclude;
69 <  excludes;
70 <  nGlobalExcludes;
71 <  globalExcludes;
72 <  isError;
177 >  setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl,
178 >                  &nGlobalExcludes, globalExcludes, molMembershipArray,
179 >                  &isError );
180  
74 –  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError );
75 –
181    if( isError ){
182  
183      sprintf( painCave.errMsg,
# Line 86 | Line 191 | void SimInfo::refreshSim(){
191             "succesfully sent the simulation information to fortran.\n");
192    MPIcheckPoint();
193   #endif // is_mpi
194 +
195 +  this->ndf = this->getNDF();
196 +  this->ndfRaw = this->getNDFraw();
197 +
198   }
199  

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