| 191 |
|
if (!initialized_) initialize(); |
| 192 |
|
|
| 193 |
|
map<pair<AtomType*, AtomType*>, StickyInteractionData>::iterator it; |
| 194 |
< |
it = MixingMap.find(*(idat.atypes)); |
| 194 |
> |
it = MixingMap.find(idat.atypes); |
| 195 |
|
if (it != MixingMap.end()) { |
| 196 |
|
|
| 197 |
|
StickyInteractionData mixer = (*it).second; |
| 343 |
|
} |
| 344 |
|
|
| 345 |
|
*(idat.vpair) += 0.5*(v0*s*w + v0p*sp*wp); |
| 346 |
< |
idat.pot[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; |
| 346 |
> |
(*(idat.pot))[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; |
| 347 |
|
|
| 348 |
|
// do the torques first since they are easy: |
| 349 |
|
// remember that these are still in the body-fixed axes |
