773 |
|
|
774 |
|
if (currentAtomType->isSSD) { |
775 |
|
((DirectionalAtomType*)at)->setSticky(); |
776 |
– |
entry_plug->useSticky = 1; |
776 |
|
} |
777 |
|
|
778 |
|
if (currentAtomType->isDipole) { |
779 |
|
((DirectionalAtomType*)at)->setDipole(); |
781 |
– |
entry_plug->useDipoles = 1; |
780 |
|
} |
781 |
|
|
782 |
|
at->setIdent(currentAtomType->ident); |
1083 |
|
MPIcheckPoint(); |
1084 |
|
|
1085 |
|
#endif // is_mpi |
1088 |
– |
|
1089 |
– |
entry_plug->useLennardJones = 1; |
1086 |
|
} |
1087 |
|
|
1088 |
|
|
1141 |
|
|
1142 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
1143 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
1144 |
+ |
|
1145 |
+ |
if (currentAtomType->isSSD) entry_plug->useSticky = 1; |
1146 |
+ |
if (currentAtomType->isDipole) entry_plug->useDipoles = 1; |
1147 |
+ |
// Fix this later. We'll set it a bunch of times. |
1148 |
+ |
entry_plug->useLennardJones = 1; |
1149 |
|
|
1150 |
+ |
|
1151 |
|
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
1152 |
|
|
1153 |
|
if( currentAtomType->isDipole ){ |