| 463 |
|
|
| 464 |
|
if (!initialized_) initialize(); |
| 465 |
|
|
| 466 |
< |
ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes->first]; |
| 467 |
< |
ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes->second]; |
| 466 |
> |
ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes.first]; |
| 467 |
> |
ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes.second]; |
| 468 |
|
|
| 469 |
|
// some variables we'll need independent of electrostatic type: |
| 470 |
|
|
| 933 |
|
|
| 934 |
|
if (!initialized_) initialize(); |
| 935 |
|
|
| 936 |
< |
ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes->first]; |
| 937 |
< |
ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes->second]; |
| 936 |
> |
ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes.first]; |
| 937 |
> |
ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes.second]; |
| 938 |
|
|
| 939 |
|
// logicals |
| 940 |
|
|