38 |
|
|
39 |
|
simtype fInfo; |
40 |
|
int isError; |
41 |
+ |
int* excl; |
42 |
|
|
43 |
|
fInfo.box[0] = box_x; |
44 |
|
fInfo.box[1] = box_y; |
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; |
61 |
|
fInfo.SIM_uses_GB = useGB; |
62 |
|
fInfo.SIM_uses_EAM = useEAM; |
63 |
|
|
64 |
+ |
excl = Exclude::getArray(); |
65 |
|
|
66 |
|
isError = 0; |
67 |
|
|
68 |
< |
fInfo; |
69 |
< |
n_atoms; |
70 |
< |
identArray; |
71 |
< |
n_exclude; |
72 |
< |
excludes; |
73 |
< |
nGlobalExcludes; |
74 |
< |
globalExcludes; |
75 |
< |
isError; |
68 |
> |
// fInfo; |
69 |
> |
// n_atoms; |
70 |
> |
// identArray; |
71 |
> |
// n_exclude; |
72 |
> |
// excludes; |
73 |
> |
// nGlobalExcludes; |
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 |
|
|