19 |
|
the_integrator = NULL; |
20 |
|
setTemp = 0; |
21 |
|
thermalTime = 0.0; |
22 |
+ |
rCut = 0.0; |
23 |
|
|
24 |
|
usePBC = 0; |
25 |
|
useLJ = 0; |
38 |
|
|
39 |
|
simtype fInfo; |
40 |
|
int isError; |
41 |
+ |
int* excl; |
42 |
|
|
43 |
|
fInfo.box[0] = box_x; |
44 |
|
fInfo.box[1] = box_y; |
55 |
|
//fInfo.SIM_uses_sticky = useSticky; |
56 |
|
fInfo.SIM_uses_sticky = 0; |
57 |
|
fInfo.SIM_uses_dipoles = useDipole; |
58 |
+ |
//fInfo.SIM_uses_dipoles = 0; |
59 |
|
fInfo.SIM_uses_RF = useReactionField; |
60 |
|
fInfo.SIM_uses_GB = useGB; |
61 |
|
fInfo.SIM_uses_EAM = useEAM; |
62 |
|
|
63 |
+ |
excl = Exclude::getArray(); |
64 |
|
|
65 |
|
isError = 0; |
66 |
|
|
73 |
|
globalExcludes; |
74 |
|
isError; |
75 |
|
|
76 |
< |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
76 |
> |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
77 |
> |
&nGlobalExcludes, globalExcludes, &isError ); |
78 |
|
|
79 |
|
if( isError ){ |
80 |
|
|