505 |
|
currentAtomType = headAtomType; |
506 |
|
while( currentAtomType != NULL ){ |
507 |
|
|
508 |
– |
if(currentAtomType->isDipole) entry_plug->useReactionField = 1; |
508 |
|
if(currentAtomType->isDipole) entry_plug->useDipole = 1; |
509 |
|
if(currentAtomType->isSSD) entry_plug->useSticky = 1; |
510 |
|
|
551 |
|
DirectionalAtom* dAtom; |
552 |
|
|
553 |
|
for( i=0; i<nAtoms; i++ ){ |
554 |
+ |
|
555 |
|
|
556 |
|
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
557 |
|
if( currentAtomType == NULL ){ |
1560 |
|
|
1561 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
1562 |
|
sprintf( painCave.errMsg, |
1563 |
< |
"Error parseing BondTypes: line %d\n", lineNum ); |
1563 |
> |
"Error parseing BendTypes: line %d\n", lineNum ); |
1564 |
|
painCave.isFatal = 1; |
1565 |
|
simError(); |
1566 |
|
} |
1569 |
|
|
1570 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
1571 |
|
sprintf( painCave.errMsg, |
1572 |
< |
"Error parseing BondTypes: line %d\n", lineNum ); |
1572 |
> |
"Error parseing BendTypes: line %d\n", lineNum ); |
1573 |
|
painCave.isFatal = 1; |
1574 |
|
simError(); |
1575 |
|
} |
1578 |
|
|
1579 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
1580 |
|
sprintf( painCave.errMsg, |
1581 |
< |
"Error parseing BondTypes: line %d\n", lineNum ); |
1581 |
> |
"Error parseing BendTypes: line %d\n", lineNum ); |
1582 |
|
painCave.isFatal = 1; |
1583 |
|
simError(); |
1584 |
|
} |