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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.cpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.cpp (file contents):
Revision 362 by mmeineke, Tue Mar 18 21:25:45 2003 UTC vs.
Revision 370 by mmeineke, Thu Mar 20 17:10:43 2003 UTC

# Line 23 | Line 23 | SimInfo::SimInfo(){
23    usePBC = 0;
24    useLJ = 0;
25    useSticky = 0;
26 <  useuseDipole = 0;
26 >  useDipole = 0;
27    useReactionField = 0;
28    useGB = 0;
29    useEAM = 0;
# Line 44 | Line 44 | void SimInfo::refreshSim(){
44  
45    fInfo.rlist = rList;
46    fInfo.rcut = rCut;
47 +  fInfo.rrf = rRF;
48 +  fInfo.rt = 0.95 * rRF;
49 +  fInfo.dielect = dielectric;
50 +
51 +
52    fInfo.SIM_uses_PBC = usePBC;
53    fInfo.SIM_uses_LJ = useLJ;
54    fInfo.SIM_uses_sticky = useSticky;
55 <  fInfo.SIM_uses_dipole = useDipole;
55 >  fInfo.SIM_uses_dipoles = useDipole;
56    fInfo.SIM_uses_RF = useReactionField;
57    fInfo.SIM_uses_GB = useGB;
58    fInfo.SIM_uses_EAM = useEAM;
59  
60  
61    isError = 0;
57 –  setFsimulation( &fInfo,
58 –                  &n_atoms,
59 –                  identArray,
60 –                  &n_excludes,
61 –                  excludes,
62 –                  &nGlobalExcludes,
63 –                  globalExcludes,
64 –                  &isError );
62  
63 +  fInfo;
64 +  n_atoms;
65 +  identArray;
66 +  n_exclude;
67 +  excludes;
68 +  nGlobalExcludes;
69 +  globalExcludes;
70 +  isError;
71 +
72 +  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError );
73 +
74    if( isError ){
75  
76      sprintf( painCave.errMsg,

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