# | Line 34 | Line 34 | void SimInfo::refreshSim(){ | |
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34 | ||
35 | fInfo.rlist = rList; | |
36 | fInfo.rcut = rCut; | |
37 | < | fInfo.rlistsq = rlist * rlist; |
38 | < | fInfo.rcutsq = rCut * rCut; |
39 | < | fInfo.rcut6 = fInfo.rcutsq * fInfo.rcutsq * fInfo.rcutsq; |
40 | < | fInfo.natoms = n_atoms; |
41 | < | fInfo.usePBC = usePBC; |
42 | < | strcpy( fInfo.ensemble, ensemble ); |
43 | < | strcpy( fInfo.mixingRule, mixingRule ); |
37 | > | fInfo.SIM_uses_PBC = usePBC; |
38 | ||
39 | isError = 0; | |
40 | setFsimulation( &fInfo, &isError ); |
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