644 |
|
|
645 |
|
// initialize the atoms |
646 |
|
DirectionalAtom* dAtom; |
647 |
+ |
double ji[3]; |
648 |
|
double inertialMat[3][3]; |
649 |
|
|
650 |
|
for( i=0; i<nAtoms; i++ ){ |
656 |
|
painCave.isFatal = 1; |
657 |
|
simError(); |
658 |
|
} |
658 |
– |
if( currentAtomType->isLJ ) the_atoms[i]->setLJ(); |
659 |
– |
if( currentAtomType->isCharge ) the_atoms[i]->setCharged(); |
659 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
660 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
661 |
|
|
684 |
|
|
685 |
|
dAtom = (DirectionalAtom *) the_atoms[i]; |
686 |
|
dAtom->setHasDipole( currentDirectionalType->isDipole ); |
688 |
– |
dAtom->setMu( currentDirectionalType->dipole ); |
689 |
– |
dAtom->setMu( currentDirectionalType->dipole ); |
687 |
|
|
688 |
< |
// if it's sticky then it's an SSD type |
689 |
< |
dAtom->setSSD( currentDirectionalType->isSticky ); |
690 |
< |
dAtom->setJx( 0.0 ); |
691 |
< |
dAtom->setJy( 0.0 ); |
695 |
< |
dAtom->setJz( 0.0 ); |
688 |
> |
ji[0] = 0.0; |
689 |
> |
ji[1] = 0.0; |
690 |
> |
ji[2] = 0.0; |
691 |
> |
dAtom->setJ( ji ); |
692 |
|
dAtom->setI( inertialMat ); |
693 |
|
|
694 |
|
entry_plug->n_dipoles++; |