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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 438 by chuckv, Mon Mar 31 21:50:59 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 44 | Line 46 | void SimInfo::refreshSim(){
46  
47    fInfo.rlist = rList;
48    fInfo.rcut = rCut;
49 <  fInfo.rrf = rRF;
50 <  fInfo.rt = 0.95 * rRF;
49 >  fInfo.rrf = ecr;
50 >  fInfo.rt = ecr - est;
51    fInfo.dielect = dielectric;
50 –
52  
53    fInfo.SIM_uses_PBC = usePBC;
54 <  fInfo.SIM_uses_LJ = useLJ;
55 <  fInfo.SIM_uses_sticky = useSticky;
56 <  fInfo.SIM_uses_dipoles = 0;
57 <  //  fInfo.SIM_uses_dipoles = useDipole;
58 <  fInfo.SIM_uses_RF = 0;
59 <  //  fInfo.SIM_uses_RF = useReactionField;
54 >  //  fInfo.SIM_uses_LJ = useLJ;
55 >  fInfo.SIM_uses_LJ = 0;
56 >  //fInfo.SIM_uses_sticky = useSticky;
57 >  fInfo.SIM_uses_sticky = 0;
58 >  fInfo.SIM_uses_dipoles = useDipole;
59 >  //fInfo.SIM_uses_dipoles = 0;
60 >  fInfo.SIM_uses_RF = useReactionField;
61    fInfo.SIM_uses_GB = useGB;
62    fInfo.SIM_uses_EAM = useEAM;
63  
64 +  excl = Exclude::getArray();
65  
66    isError = 0;
67  
# Line 71 | Line 74 | void SimInfo::refreshSim(){
74    globalExcludes;
75    isError;
76  
77 <  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError );
77 >  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl,
78 >                  &nGlobalExcludes, globalExcludes, &isError );
79  
80    if( isError ){
81  

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