diff --git a/src/fpout.c b/src/fpout.c index 26f501c1..6457676a 100644 --- a/src/fpout.c +++ b/src/fpout.c @@ -261,7 +261,7 @@ void write_descriptors_DB(c_lst_pockets *pockets, FILE *f) fprintf(f, "cav_id drug_score volume nb_asph inter_chain apol_asph_proportion mean_asph_radius " "as_density mean_asph_solv_acc mean_loc_hyd_dens flex hydrophobicity_score volume_score charge_score " "polarity_score a0_apol a0_pol af_apol af_pol n_abpa " - "ala cys asp glu phe gly his ile lys leu met asn pro gln arg ser thr val trp tyr " + "ala arg asn asp cys gln glu gly his ile leu lys met phe pro ser thr trp tyr val " "chain_1_type chain_2_type num_res_chain_1 " "num_res_chain_2 lig_het_tag name_chain_1 name_chain_2\n"); while (npcur) diff --git a/src/pocket.c b/src/pocket.c index c114d2e4..c0a93f25 100644 --- a/src/pocket.c +++ b/src/pocket.c @@ -614,7 +614,7 @@ void set_pockets_descriptors(c_lst_pockets *pockets,s_pdb *pdb,s_fparams *params /* Calculate descriptors*/ - set_descriptors(pocket_atoms, natms, tab_vert,pcur->v_lst->n_vertices, pcur->pdesc,niter,pdb_w_lig,params->flag_do_asa_and_volume_calculations) ; + set_descriptors(pocket_atoms, natms, tab_vert,pcur->v_lst->n_vertices, pcur->pdesc,niter,pdb,params->flag_do_asa_and_volume_calculations) ; my_free(pocket_atoms) ; diff --git a/src/writepocket.c b/src/writepocket.c index 8eca49f0..781b3c62 100644 --- a/src/writepocket.c +++ b/src/writepocket.c @@ -79,7 +79,7 @@ static const char atomSiteHeader[] = void write_each_pocket_for_DB(const char out_path[], c_lst_pockets *pockets, s_pdb *pdb) { int out_len = strlen(out_path); - char out[out_len + 20]; + char out[out_len + 22]; out[0] = '\0'; node_pocket *pcur;