# | Line 1295 | Line 1295 | namespace OpenMD { | |
---|---|---|
1295 | #endif | |
1296 | ||
1297 | RealType rList_ = (largestRcut_ + skinThickness_); | |
1298 | – | RealType rl2 = rList_ * rList_; |
1298 | Snapshot* snap_ = sman_->getCurrentSnapshot(); | |
1299 | Mat3x3d Hmat = snap_->getHmat(); | |
1300 | Vector3d Hx = Hmat.getColumn(0); | |
# | Line 1339 | Line 1338 | namespace OpenMD { | |
1338 | for (int j = 0; j < 3; j++) { | |
1339 | scaled[j] -= roundMe(scaled[j]); | |
1340 | scaled[j] += 0.5; | |
1341 | + | // Handle the special case when an object is exactly on the |
1342 | + | // boundary (a scaled coordinate of 1.0 is the same as |
1343 | + | // scaled coordinate of 0.0) |
1344 | + | if (scaled[j] >= 1.0) scaled[j] -= 1.0; |
1345 | } | |
1346 | ||
1347 | // find xyz-indices of cell that cutoffGroup is in. | |
# | Line 1363 | Line 1366 | namespace OpenMD { | |
1366 | for (int j = 0; j < 3; j++) { | |
1367 | scaled[j] -= roundMe(scaled[j]); | |
1368 | scaled[j] += 0.5; | |
1369 | + | // Handle the special case when an object is exactly on the |
1370 | + | // boundary (a scaled coordinate of 1.0 is the same as |
1371 | + | // scaled coordinate of 0.0) |
1372 | + | if (scaled[j] >= 1.0) scaled[j] -= 1.0; |
1373 | } | |
1374 | ||
1375 | // find xyz-indices of cell that cutoffGroup is in. |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |