51 |
|
fInfo.dielect = dielectric; |
52 |
|
|
53 |
|
fInfo.SIM_uses_PBC = usePBC; |
54 |
< |
// fInfo.SIM_uses_LJ = useLJ; |
55 |
< |
fInfo.SIM_uses_LJ = 0; |
56 |
< |
//fInfo.SIM_uses_sticky = useSticky; |
57 |
< |
fInfo.SIM_uses_sticky = 0; |
54 |
> |
//fInfo.SIM_uses_LJ = 0; |
55 |
> |
fInfo.SIM_uses_LJ = useLJ; |
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; |
60 |
> |
//fInfo.SIM_uses_RF = useReactionField; |
61 |
> |
fInfo.SIM_uses_RF = 0; |
62 |
|
fInfo.SIM_uses_GB = useGB; |
63 |
|
fInfo.SIM_uses_EAM = useEAM; |
64 |
|
|
66 |
|
|
67 |
|
isError = 0; |
68 |
|
|
69 |
< |
fInfo; |
70 |
< |
n_atoms; |
71 |
< |
identArray; |
72 |
< |
n_exclude; |
73 |
< |
excludes; |
74 |
< |
nGlobalExcludes; |
75 |
< |
globalExcludes; |
76 |
< |
isError; |
69 |
> |
// fInfo; |
70 |
> |
// n_atoms; |
71 |
> |
// identArray; |
72 |
> |
// n_exclude; |
73 |
> |
// excludes; |
74 |
> |
// nGlobalExcludes; |
75 |
> |
// globalExcludes; |
76 |
> |
// isError; |
77 |
|
|
78 |
|
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
79 |
|
&nGlobalExcludes, globalExcludes, &isError ); |