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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 458 by gezelter, Fri Apr 4 19:47:19 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;
24 +  rCut = 0.0;
25  
26    usePBC = 0;
27    useLJ = 0;
# Line 28 | Line 31 | SimInfo::SimInfo(){
31    useGB = 0;
32    useEAM = 0;
33  
34 +  wrapMeSimInfo( this );
35 + }
36  
37 + void SimInfo::setBox(double newBox[3]) {
38 +  box_x = newBox[0];
39 +  box_y = newBox[1];
40 +  box_z = newBox[2];
41 +  setFortranBoxSize(newBox);
42 + }
43  
44 <  wrapMeSimInfo( this );
44 > void SimInfo::getBox(double theBox[3]) {
45 >  theBox[0] = box_x;
46 >  theBox[1] = box_y;
47 >  theBox[2] = box_z;
48   }
49 +
50 + int SimInfo::getNDF(){
51 +  int ndf_local, ndf;
52 +  
53 +  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
54  
55 + #ifdef IS_MPI
56 +  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
57 + #else
58 +  ndf = ndf_local;
59 + #endif
60 +
61 +  ndf = ndf - 3;
62 +
63 +  return ndf;
64 + }
65 +
66 + int SimInfo::getNDFraw() {
67 +  int ndfRaw_local, ndfRaw;
68 +
69 +  // Raw degrees of freedom that we have to set
70 +  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
71 +  
72 + #ifdef IS_MPI
73 +  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
74 + #else
75 +  ndfRaw = ndfRaw_local;
76 + #endif
77 +
78 +  return ndfRaw;
79 + }
80 +
81   void SimInfo::refreshSim(){
82  
83    simtype fInfo;
84    int isError;
85 +  int* excl;
86  
87    fInfo.box[0] = box_x;
88    fInfo.box[1] = box_y;
# Line 44 | Line 90 | void SimInfo::refreshSim(){
90  
91    fInfo.rlist = rList;
92    fInfo.rcut = rCut;
93 <  fInfo.rrf = rRF;
94 <  fInfo.rt = 0.95 * rRF;
93 >  fInfo.rrf = ecr;
94 >  fInfo.rt = ecr - est;
95    fInfo.dielect = dielectric;
50 –
96  
97    fInfo.SIM_uses_PBC = usePBC;
98 +  //fInfo.SIM_uses_LJ = 0;
99    fInfo.SIM_uses_LJ = useLJ;
100    fInfo.SIM_uses_sticky = useSticky;
101 <  fInfo.SIM_uses_dipoles = 0;
102 <  //  fInfo.SIM_uses_dipoles = useDipole;
101 >  //fInfo.SIM_uses_sticky = 0;
102 >  fInfo.SIM_uses_dipoles = useDipole;
103 >  //fInfo.SIM_uses_dipoles = 0;
104 >  //fInfo.SIM_uses_RF = useReactionField;
105    fInfo.SIM_uses_RF = 0;
58 –  //  fInfo.SIM_uses_RF = useReactionField;
106    fInfo.SIM_uses_GB = useGB;
107    fInfo.SIM_uses_EAM = useEAM;
108  
109 +  excl = Exclude::getArray();
110  
111    isError = 0;
112  
113 <  fInfo;
114 <  n_atoms;
115 <  identArray;
116 <  n_exclude;
117 <  excludes;
118 <  nGlobalExcludes;
119 <  globalExcludes;
120 <  isError;
113 > //   fInfo;
114 > //   n_atoms;
115 > //   identArray;
116 > //   n_exclude;
117 > //   excludes;
118 > //   nGlobalExcludes;
119 > //   globalExcludes;
120 > //   isError;
121  
122 <  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError );
122 >  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl,
123 >                  &nGlobalExcludes, globalExcludes, &isError );
124  
125    if( isError ){
126  
# Line 86 | Line 135 | void SimInfo::refreshSim(){
135             "succesfully sent the simulation information to fortran.\n");
136    MPIcheckPoint();
137   #endif // is_mpi
138 +
139 +  ndf = this->getNDF();
140 +  ndfRaw = this->getNDFraw();
141 +
142   }
143  

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