EFP_EXPORT void
efp_shutdown(struct efp *efp)
{
if (!efp)
return;
for (size_t i = 0; i < efp->n_frag; i++)
free_frag(efp->frags + i);
for (size_t i = 0; i < efp->n_lib; i++) {
free_frag(efp->lib[i]);
free(efp->lib[i]);
}
free(efp->frags);
free(efp->lib);
free(efp->grad);
free(efp->ptc);
free(efp->ptc_xyz);
free(efp->ptc_grad);
free(efp->indip);
free(efp->indipconj);
free(efp->ai_orbital_energies);
free(efp->ai_dipole_integrals);
efp_bvec_free(efp->skiplist);
free(efp);
}
void ip_frag_manager::destroy_frag_desc(ip_frag_desc_t *desc)
{
struct ip_frag_hole_desc *phole, *pphole;
// free holes
phole = desc->hole_list;
while (phole) {
pphole = phole;
phole = phole->next;
free_hole_desc(pphole);
}
// free frags
free_frag(desc->frag_list);
}