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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 420 by mmeineke, Thu Mar 27 17:32:03 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 44 | Line 45 | void SimInfo::refreshSim(){
45  
46    fInfo.rlist = rList;
47    fInfo.rcut = rCut;
48 <  fInfo.rrf = rRF;
49 <  fInfo.rt = 0.95 * rRF;
48 >  fInfo.rrf = ecr;
49 >  fInfo.rt = ecr - est;
50    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_dipoles = 0;
56 <  //  fInfo.SIM_uses_dipoles = useDipole;
57 <  fInfo.SIM_uses_RF = 0;
58 <  //  fInfo.SIM_uses_RF = useReactionField;
54 >  //fInfo.SIM_uses_sticky = useSticky;
55 >  fInfo.SIM_uses_sticky = 0;
56 >  fInfo.SIM_uses_dipoles = useDipole;
57 >  //fInfo.SIM_uses_dipoles = 0;
58 >  fInfo.SIM_uses_RF = useReactionField;
59    fInfo.SIM_uses_GB = useGB;
60    fInfo.SIM_uses_EAM = useEAM;
61  

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