306 |
|
|
307 |
|
if (!initialized_) initialize(); |
308 |
|
|
309 |
< |
SCInteractionData mixer = MixingMap[ *(idat.atypes) ]; |
309 |
> |
SCInteractionData mixer = MixingMap[ idat.atypes ]; |
310 |
|
|
311 |
|
RealType rcij = mixer.rCut; |
312 |
|
|
338 |
|
|
339 |
|
if (!initialized_) initialize(); |
340 |
|
|
341 |
< |
SCAtomData data1 = SCMap[idat.atypes->first]; |
342 |
< |
SCAtomData data2 = SCMap[idat.atypes->second]; |
341 |
> |
SCAtomData data1 = SCMap[idat.atypes.first]; |
342 |
> |
SCAtomData data2 = SCMap[idat.atypes.second]; |
343 |
|
|
344 |
< |
SCInteractionData mixer = MixingMap[*(idat.atypes)]; |
344 |
> |
SCInteractionData mixer = MixingMap[idat.atypes]; |
345 |
|
|
346 |
|
RealType rcij = mixer.rCut; |
347 |
|
|