592 |
|
|
593 |
|
simnfo->refreshSim(); |
594 |
|
|
595 |
< |
if( !stcmp( simnfo->mixingRule, "standard") ){ |
595 |
> |
if( !strcmp( simnfo->mixingRule, "standard") ){ |
596 |
|
the_ff->initForceField( LB_MIXING_RULE ); |
597 |
|
} |
598 |
< |
else if( !stcmp( simnfo->mixingRule, "explicit") ){ |
598 |
> |
else if( !strcmp( simnfo->mixingRule, "explicit") ){ |
599 |
|
the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
600 |
|
} |
601 |
|
else{ |
699 |
|
|
700 |
|
void SimSetup::makeBonds( void ){ |
701 |
|
|
702 |
< |
int i, j, k, index, offset, molIndex; |
702 |
> |
int i, j, k, index, offset, molIndex, exI, exJ, tempEx; |
703 |
|
bond_pair* the_bonds; |
704 |
|
BondStamp* current_bond; |
705 |
|
|
766 |
|
|
767 |
|
void SimSetup::makeBends( void ){ |
768 |
|
|
769 |
< |
int i, j, k, index, offset, molIndex, exI, exJ; |
769 |
> |
int i, j, k, index, offset, molIndex, exI, exJ, tempEx; |
770 |
|
bend_set* the_bends; |
771 |
|
BendStamp* current_bend; |
772 |
|
LinkedAssign* extras; |