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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 443 by mmeineke, Wed Apr 2 22:19:03 2003 UTC

# Line 19 | Line 19 | SimInfo::SimInfo(){
19    the_integrator = NULL;
20    setTemp = 0;
21    thermalTime = 0.0;
22 +  rCut = 0.0;
23  
24    usePBC = 0;
25    useLJ = 0;
# Line 37 | Line 38 | void SimInfo::refreshSim(){
38  
39    simtype fInfo;
40    int isError;
41 +  int* excl;
42  
43    fInfo.box[0] = box_x;
44    fInfo.box[1] = box_y;
# Line 49 | Line 51 | void SimInfo::refreshSim(){
51    fInfo.dielect = dielectric;
52  
53    fInfo.SIM_uses_PBC = usePBC;
54 +  //fInfo.SIM_uses_LJ = 0;
55    fInfo.SIM_uses_LJ = useLJ;
56 <  //fInfo.SIM_uses_sticky = useSticky;
57 <  fInfo.SIM_uses_sticky = 0;
56 >  fInfo.SIM_uses_sticky = useSticky;
57 >  //fInfo.SIM_uses_sticky = 0;
58    fInfo.SIM_uses_dipoles = useDipole;
59 <  fInfo.SIM_uses_RF = useReactionField;
59 >  //fInfo.SIM_uses_dipoles = 0;
60 >  //fInfo.SIM_uses_RF = useReactionField;
61 >  fInfo.SIM_uses_RF = 0;
62    fInfo.SIM_uses_GB = useGB;
63    fInfo.SIM_uses_EAM = useEAM;
64  
65 +  excl = Exclude::getArray();
66  
67    isError = 0;
68  
69 <  fInfo;
70 <  n_atoms;
71 <  identArray;
72 <  n_exclude;
73 <  excludes;
74 <  nGlobalExcludes;
75 <  globalExcludes;
76 <  isError;
69 > //   fInfo;
70 > //   n_atoms;
71 > //   identArray;
72 > //   n_exclude;
73 > //   excludes;
74 > //   nGlobalExcludes;
75 > //   globalExcludes;
76 > //   isError;
77  
78 <  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError );
78 >  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl,
79 >                  &nGlobalExcludes, globalExcludes, &isError );
80  
81    if( isError ){
82  

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