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 |
|
|