| 23 |
|
usePBC = 0; |
| 24 |
|
useLJ = 0; |
| 25 |
|
useSticky = 0; |
| 26 |
< |
useuseDipole = 0; |
| 26 |
> |
useDipole = 0; |
| 27 |
|
useReactionField = 0; |
| 28 |
|
useGB = 0; |
| 29 |
|
useEAM = 0; |
| 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; |
| 55 |
< |
fInfo.SIM_uses_dipole = useDipole; |
| 55 |
> |
fInfo.SIM_uses_dipoles = useDipole; |
| 56 |
|
fInfo.SIM_uses_RF = useReactionField; |
| 57 |
|
fInfo.SIM_uses_GB = useGB; |
| 58 |
|
fInfo.SIM_uses_EAM = useEAM; |
| 59 |
|
|
| 60 |
|
|
| 61 |
|
isError = 0; |
| 57 |
– |
setFsimulation( &fInfo, |
| 58 |
– |
&n_atoms, |
| 59 |
– |
identArray, |
| 60 |
– |
&n_excludes, |
| 61 |
– |
excludes, |
| 62 |
– |
&nGlobalExcludes, |
| 63 |
– |
globalExcludes, |
| 64 |
– |
&isError ); |
| 62 |
|
|
| 63 |
+ |
fInfo; |
| 64 |
+ |
n_atoms; |
| 65 |
+ |
identArray; |
| 66 |
+ |
n_exclude; |
| 67 |
+ |
excludes; |
| 68 |
+ |
nGlobalExcludes; |
| 69 |
+ |
globalExcludes; |
| 70 |
+ |
isError; |
| 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 ){ |
| 79 |
|
|
| 80 |
|
sprintf( painCave.errMsg, |
