20 |
|
setTemp = 0; |
21 |
|
thermalTime = 0.0; |
22 |
|
|
23 |
+ |
usePBC = 0; |
24 |
+ |
useLJ = 0; |
25 |
+ |
useSticky = 0; |
26 |
+ |
useuseDipole = 0; |
27 |
+ |
useReactionField = 0; |
28 |
+ |
useGB = 0; |
29 |
+ |
useEAM = 0; |
30 |
+ |
|
31 |
+ |
|
32 |
+ |
|
33 |
|
wrapMeSimInfo( this ); |
34 |
|
} |
35 |
|
|
45 |
|
fInfo.rlist = rList; |
46 |
|
fInfo.rcut = rCut; |
47 |
|
fInfo.SIM_uses_PBC = usePBC; |
48 |
+ |
fInfo.SIM_uses_LJ = useLJ; |
49 |
+ |
fInfo.SIM_uses_sticky = useSticky; |
50 |
+ |
fInfo.SIM_uses_dipole = useDipole; |
51 |
+ |
fInfo.SIM_uses_RF = useReactionField; |
52 |
+ |
fInfo.SIM_uses_GB = useGB; |
53 |
+ |
fInfo.SIM_uses_EAM = useEAM; |
54 |
|
|
55 |
+ |
|
56 |
|
isError = 0; |
57 |
< |
setFsimulation( &fInfo, &isError ); |
57 |
> |
setFsimulation( &fInfo, |
58 |
> |
&n_atoms, |
59 |
> |
identArray, |
60 |
> |
&n_excludes, |
61 |
> |
excludes, |
62 |
> |
&nGlobalExcludes, |
63 |
> |
globalExcludes, |
64 |
> |
&isError ); |
65 |
|
|
66 |
|
if( isError ){ |
67 |
|
|