# | Line 19 | Line 19 | SimInfo::SimInfo(){ | |
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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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+ | Added lines |
< | Changed lines |
> | Changed lines |