# | 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 50 | Line 52 | void SimInfo::refreshSim(){ | |
52 | ||
53 | fInfo.SIM_uses_PBC = usePBC; | |
54 | fInfo.SIM_uses_LJ = useLJ; | |
55 | + | |
56 | //fInfo.SIM_uses_sticky = useSticky; | |
57 | fInfo.SIM_uses_sticky = 0; | |
58 | fInfo.SIM_uses_dipoles = useDipole; | |
# | Line 58 | Line 61 | void SimInfo::refreshSim(){ | |
61 | fInfo.SIM_uses_GB = useGB; | |
62 | fInfo.SIM_uses_EAM = useEAM; | |
63 | ||
64 | + | excl = Exclude::getArray(); |
65 | ||
66 | isError = 0; | |
67 | ||
# | Line 70 | 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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< | Changed lines |
> | Changed lines |