189 |
|
if( currentStamp == NULL ){ |
190 |
|
sprintf( painCave.errMsg, |
191 |
|
"SimSetup error: Component \"%s\" was not found in the " |
192 |
< |
"list of declared molecules\n" |
192 |
> |
"list of declared molecules\n", |
193 |
|
id ); |
194 |
|
painCave.isFatal = 1; |
195 |
|
simError(); |
567 |
|
|
568 |
|
// new AllLong( simnfo ); |
569 |
|
|
570 |
< |
if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo ); |
570 |
> |
if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff ); |
571 |
|
if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo ); |
572 |
|
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo ); |
573 |
|
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); |
657 |
|
the_bonds = new bond_pair[tot_bonds]; |
658 |
|
index = 0; |
659 |
|
offset = 0; |
660 |
< |
molIndex = 0;g1 |
660 |
> |
molIndex = 0; |
661 |
|
|
662 |
|
for( i=0; i<n_components; i++ ){ |
663 |
|
|