128 |
|
// create the atom and short range interaction arrays |
129 |
|
|
130 |
|
the_atoms = new Atom*[tot_atoms]; |
131 |
< |
// the_molecules = new Molecule[tot_nmol]; |
131 |
> |
the_molecules = new Molecule[tot_nmol]; |
132 |
|
|
133 |
|
|
134 |
|
if( tot_SRI ){ |
142 |
|
simnfo->sr_interactions = the_sris; |
143 |
|
simnfo->n_exclude = tot_SRI; |
144 |
|
simnfo->excludes = the_excludes; |
145 |
+ |
|
146 |
|
|
147 |
|
// initialize the arrays |
148 |
|
|
489 |
|
|
490 |
|
void SimSetup::makeMolecules( void ){ |
491 |
|
|
492 |
< |
//empy for now |
492 |
> |
int i,j,k; |
493 |
> |
|
494 |
> |
for( i=0; i<n_components; i++ ){ |
495 |
> |
|
496 |
> |
for( j=0; j<components_nmol[i]; j++ ){ |
497 |
> |
|
498 |
> |
|
499 |
> |
|
500 |
|
} |
501 |
|
|
502 |
|
void SimSetup::initFromBass( void ){ |