| 267 |
|
|
| 268 |
|
if (!initialized_) initialize(); |
| 269 |
|
|
| 270 |
< |
GBInteractionData mixer = MixingMap[*(idat.atypes)]; |
| 270 |
> |
GBInteractionData mixer = MixingMap[idat.atypes]; |
| 271 |
|
|
| 272 |
|
RealType sigma0 = mixer.sigma0; |
| 273 |
|
RealType dw = mixer.dw; |
| 284 |
|
|
| 285 |
|
RealType a, b, g; |
| 286 |
|
|
| 287 |
< |
bool i_is_LJ = idat.atypes->first->isLennardJones(); |
| 288 |
< |
bool j_is_LJ = idat.atypes->second->isLennardJones(); |
| 287 |
> |
bool i_is_LJ = idat.atypes.first->isLennardJones(); |
| 288 |
> |
bool j_is_LJ = idat.atypes.second->isLennardJones(); |
| 289 |
|
|
| 290 |
|
if (i_is_LJ) { |
| 291 |
|
a = 0.0; |