| 37 |
|
|
| 38 |
|
simtype fInfo; |
| 39 |
|
int isError; |
| 40 |
< |
|
| 40 |
> |
int i; |
| 41 |
|
fInfo.box[0] = box_x; |
| 42 |
|
fInfo.box[1] = box_y; |
| 43 |
|
fInfo.box[2] = box_z; |
| 44 |
|
|
| 45 |
|
fInfo.rlist = rList; |
| 46 |
|
fInfo.rcut = rCut; |
| 47 |
+ |
fInfo.rrf = rRF; |
| 48 |
+ |
fInfo.rt = 0.95 * rRF; |
| 49 |
+ |
fInfo.dielect = dielectric; |
| 50 |
+ |
|
| 51 |
+ |
|
| 52 |
|
fInfo.SIM_uses_PBC = usePBC; |
| 53 |
|
fInfo.SIM_uses_LJ = useLJ; |
| 54 |
|
fInfo.SIM_uses_sticky = useSticky; |
| 68 |
|
nGlobalExcludes; |
| 69 |
|
globalExcludes; |
| 70 |
|
isError; |
| 71 |
< |
|
| 71 |
> |
/* |
| 72 |
> |
for (i=0;i<n_atoms;i++){ |
| 73 |
> |
std::cout << "Ident array in c " << identArray[i] << "\n"; |
| 74 |
> |
} |
| 75 |
> |
*/ |
| 76 |
|
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
| 77 |
|
|
| 78 |
|
if( isError ){ |
