335 |
|
|
336 |
|
|
337 |
|
if( simnfo->n_SRI ){ |
338 |
+ |
|
339 |
+ |
std::cerr << "n_SRI = " << simnfo->n_SRI << "\n"; |
340 |
+ |
|
341 |
|
Exclude::createArray(simnfo->n_SRI); |
342 |
|
the_excludes = new Exclude*[simnfo->n_SRI]; |
343 |
+ |
for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex); |
344 |
|
simnfo->globalExcludes = new int; |
345 |
|
simnfo->n_exclude = tot_SRI; |
346 |
|
} |
358 |
|
// set the arrays into the SimInfo object |
359 |
|
|
360 |
|
simnfo->atoms = the_atoms; |
361 |
+ |
simnfo->molecules = the_molecules; |
362 |
|
simnfo->nGlobalExcludes = 0; |
363 |
|
simnfo->excludes = the_excludes; |
364 |
|
|