| 310 |
|
|
| 311 |
|
RealType tol = 1e-6; |
| 312 |
|
largestRcut_ = 0.0; |
| 313 |
– |
RealType rc; |
| 313 |
|
int atid; |
| 314 |
|
set<AtomType*> atypes = info_->getSimulatedAtomTypes(); |
| 315 |
|
|
| 394 |
|
} |
| 395 |
|
|
| 396 |
|
bool gTypeFound = false; |
| 397 |
< |
for (int gt = 0; gt < gTypeCutoffs.size(); gt++) { |
| 397 |
> |
for (unsigned int gt = 0; gt < gTypeCutoffs.size(); gt++) { |
| 398 |
|
if (abs(groupCutoff[cg1] - gTypeCutoffs[gt]) < tol) { |
| 399 |
|
groupToGtype[cg1] = gt; |
| 400 |
|
gTypeFound = true; |
| 419 |
|
|
| 420 |
|
RealType tradRcut = groupMax; |
| 421 |
|
|
| 422 |
< |
for (int i = 0; i < gTypeCutoffs.size(); i++) { |
| 423 |
< |
for (int j = 0; j < gTypeCutoffs.size(); j++) { |
| 422 |
> |
for (unsigned int i = 0; i < gTypeCutoffs.size(); i++) { |
| 423 |
> |
for (unsigned int j = 0; j < gTypeCutoffs.size(); j++) { |
| 424 |
|
RealType thisRcut; |
| 425 |
|
switch(cutoffPolicy_) { |
| 426 |
|
case TRADITIONAL: |
| 476 |
|
} |
| 477 |
|
|
| 478 |
|
int ForceMatrixDecomposition::getTopologicalDistance(int atom1, int atom2) { |
| 479 |
< |
for (int j = 0; j < toposForAtom[atom1].size(); j++) { |
| 479 |
> |
for (unsigned int j = 0; j < toposForAtom[atom1].size(); j++) { |
| 480 |
|
if (toposForAtom[atom1][j] == atom2) |
| 481 |
|
return topoDist[atom1][j]; |
| 482 |
|
} |
| 1389 |
|
for (int j = 0; j < 3; j++) { |
| 1390 |
|
scaled[j] -= roundMe(scaled[j]); |
| 1391 |
|
scaled[j] += 0.5; |
| 1392 |
+ |
// Handle the special case when an object is exactly on the |
| 1393 |
+ |
// boundary (a scaled coordinate of 1.0 is the same as |
| 1394 |
+ |
// scaled coordinate of 0.0) |
| 1395 |
+ |
if (scaled[j] >= 1.0) scaled[j] -= 1.0; |
| 1396 |
|
} |
| 1397 |
|
|
| 1398 |
|
// find xyz-indices of cell that cutoffGroup is in. |
