| 1179 |
|
idat.atid1 = identsRow[atom1]; |
| 1180 |
|
idat.atid2 = identsCol[atom2]; |
| 1181 |
|
|
| 1182 |
< |
if (regionsRow[atom1] >= 0 && regionsCol[atom2] >= 0) |
| 1182 |
> |
if (regionsRow[atom1] >= 0 && regionsCol[atom2] >= 0) { |
| 1183 |
|
idat.sameRegion = (regionsRow[atom1] == regionsCol[atom2]); |
| 1184 |
< |
|
| 1184 |
> |
} else { |
| 1185 |
> |
idat.sameRegion = false; |
| 1186 |
> |
} |
| 1187 |
> |
|
| 1188 |
|
if (storageLayout_ & DataStorage::dslAmat) { |
| 1189 |
|
idat.A1 = &(atomRowData.aMat[atom1]); |
| 1190 |
|
idat.A2 = &(atomColData.aMat[atom2]); |
| 1241 |
|
idat.atid1 = idents[atom1]; |
| 1242 |
|
idat.atid2 = idents[atom2]; |
| 1243 |
|
|
| 1244 |
< |
if (regions[atom1] >= 0 && regions[atom2] >= 0) |
| 1244 |
> |
if (regions[atom1] >= 0 && regions[atom2] >= 0) { |
| 1245 |
|
idat.sameRegion = (regions[atom1] == regions[atom2]); |
| 1246 |
+ |
} else { |
| 1247 |
+ |
idat.sameRegion = false; |
| 1248 |
+ |
} |
| 1249 |
|
|
| 1250 |
|
if (storageLayout_ & DataStorage::dslAmat) { |
| 1251 |
|
idat.A1 = &(snap_->atomData.aMat[atom1]); |