#include <math.h>#include <stdio.h>#include <stdlib.h>#include "voronoi.h"#include "pocket.h"#include "writepdb.h"#include "utils.h"#include "asa.h"Go to the source code of this file.
Functions | |
| void | write_pockets_single_pdb (const char out[], s_pdb *pdb, c_lst_pockets *pockets) |
| void | write_pockets_single_pqr (const char out[], c_lst_pockets *pockets) |
| void | write_mdpockets_concat_pqr (FILE *f, c_lst_pockets *pockets) |
| void | write_each_pocket (const char out_path[], c_lst_pockets *pockets) |
| void | write_pocket_pdb (const char out[], s_pocket *pocket) |
| void | write_pocket_pqr (const char out[], s_pocket *pocket) |
| void | write_pdb_atoms (FILE *f, s_atm *atoms, int natoms) |
| void | write_each_pocket_for_DB (const char out_path[], c_lst_pockets *pockets, s_pdb *pdb) |
| void | write_pocket_pqr_DB (const char out[], s_pocket *pocket) |
| void | write_pocket_pdb_DB (const char out[], s_pocket *pocket, s_pdb *pdb) |
| void write_each_pocket | ( | const char | out_path[], | |
| c_lst_pockets * | pockets | |||
| ) |
## FUNCTION: write_each_pocket
## SPECIFICATION: Write each pocket in a single pqr (vertices) and pdb (atoms) file format.
## PARAMETRES: @ const char out[] : Output file path @ c_lst_pockets *pockets : List of pockets
## RETURN:
Definition at line 392 of file writepocket.c.
References c_lst_pockets::first, node_pocket::next, node_pocket::pocket, write_pocket_pdb(), and write_pocket_pqr().
Referenced by write_out_fpocket().
00393 { 00394 int out_len = strlen(out_path) ; 00395 char out[out_len+20] ; 00396 out[0] = '\0' ; 00397 00398 node_pocket *pcur ; 00399 00400 int i = 0 ; 00401 if(pockets){ 00402 pcur = pockets->first ; 00403 00404 while(pcur){ 00405 sprintf(out, "%s/pocket%d_vert.pqr", out_path, i) ; 00406 write_pocket_pqr(out, pcur->pocket) ; 00407 00408 sprintf(out, "%s/pocket%d_atm.pdb", out_path, i) ; 00409 write_pocket_pdb(out, pcur->pocket) ; 00410 00411 pcur = pcur->next ; 00412 i++ ; 00413 } 00414 } 00415 else { 00416 fprintf(stderr, "! The file %s could not be opened!\n", out); 00417 } 00418 }
| void write_each_pocket_for_DB | ( | const char | out_path[], | |
| c_lst_pockets * | pockets, | |||
| s_pdb * | pdb | |||
| ) |
Definition at line 59 of file writepocket.c.
References c_lst_pockets::first, node_pocket::next, node_pocket::pocket, write_pocket_pdb(), write_pocket_pdb_DB(), and write_pocket_pqr_DB().
Referenced by write_out_fpocket_DB().
00060 { 00061 int out_len = strlen(out_path) ; 00062 char out[out_len+20] ; 00063 out[0] = '\0' ; 00064 00065 node_pocket *pcur ; 00066 00067 int i = 0 ; 00068 if(pockets){ 00069 pcur = pockets->first ; 00070 00071 while(pcur){ 00072 sprintf(out, "%s/pocket%d_vert.pqr", out_path, i+1) ; 00073 write_pocket_pqr_DB(out, pcur->pocket) ; 00074 00075 sprintf(out, "%s/pocket%d_env_atm.pdb", out_path, i+1) ; 00076 write_pocket_pdb_DB(out, pcur->pocket,pdb) ; 00077 sprintf(out, "%s/pocket%d_atm.pdb", out_path, i+1) ; 00078 write_pocket_pdb(out, pcur->pocket) ; 00079 00080 pcur = pcur->next ; 00081 i++ ; 00082 } 00083 } 00084 else { 00085 fprintf(stderr, "! The file %s could not be opened!\n", out); 00086 } 00087 }
| void write_mdpockets_concat_pqr | ( | FILE * | f, | |
| c_lst_pockets * | pockets | |||
| ) |
## FUNCTION: write_mdpockets_concat_pqr
## SPECIFICATION: Write only pockets (alpha sphere) given in argument in the pqr format.
!! No atoms writen here, only all pockets in a single pqr file.
## PARAMETRES: @ File *f : File handle for the output file @ c_lst_pockets *pockets : List of pockets
## RETURN:
Definition at line 347 of file writepocket.c.
References c_lst_vertices::current, c_lst_pockets::current, c_lst_vertices::first, c_lst_pockets::first, node_pocket::next, node_vertice::next, node_pocket::pocket, s_pocket::v_lst, node_vertice::vertice, and write_pqr_vert().
00348 { 00349 node_pocket *nextPocket ; 00350 node_vertice *nextVertice ; 00351 00352 if(f) { 00353 00354 if(pockets){ 00355 pockets->current = pockets->first ; 00356 00357 while(pockets->current){ 00358 pockets->current->pocket->v_lst->current = pockets->current->pocket->v_lst->first ; 00359 00360 while(pockets->current->pocket->v_lst->current){ 00361 write_pqr_vert(f, pockets->current->pocket->v_lst->current->vertice) ; 00362 00363 nextVertice = pockets->current->pocket->v_lst->current->next; 00364 pockets->current->pocket->v_lst->current = nextVertice; 00365 } 00366 00367 nextPocket=pockets->current->next; 00368 pockets->current=nextPocket; 00369 } 00370 } 00371 } 00372 else { 00373 fprintf(stderr, "! The pqr concat output file is not open!\n"); 00374 } 00375 }
| void write_pdb_atoms | ( | FILE * | f, | |
| s_atm * | atoms, | |||
| int | natoms | |||
| ) |
## FUNCTION: write_pdb_atoms
## SPECIFICATION: Print list of atoms as pdb format in given buffer
## PARAMETRES: @ FILE *f : Buffer to write in. @ s_atm *atoms : List of atoms @ int natoms : Number of atoms
## RETURN:
Definition at line 263 of file writepocket.c.
References s_atm::bfactor, s_atm::chain, s_atm::charge, s_atm::id, s_atm::name, s_atm::occupancy, s_atm::pdb_aloc, s_atm::pdb_insert, s_atm::res_id, s_atm::res_name, s_atm::symbol, s_atm::type, write_pdb_atom_line(), s_atm::x, s_atm::y, and s_atm::z.
Referenced by write_pockets_single_pdb().
00264 { 00265 s_atm *atom = NULL ; 00266 int i = 0 ; 00267 for(i = 0 ; i < natoms ; i++) { 00268 atom = atoms + i ; 00269 write_pdb_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc, 00270 atom->res_name, atom->chain, atom->res_id, 00271 atom->pdb_insert, atom->x, atom->y, atom->z, 00272 atom->occupancy, atom->bfactor, atom->symbol, 00273 atom->charge); 00274 } 00275 }
| void write_pocket_pdb | ( | const char | out[], | |
| s_pocket * | ||||
| ) |
## FUNCTION: write_pocket_pdb
## SPECIFICATION: Write atoms contacted by vertices of the pocket given in argument in the pdb format.
## PARAMETRES: @ const char out[] : Output file path @ s_pocket *pocket : The pocket to write
## RETURN:
Definition at line 495 of file writepocket.c.
References s_desc::apolar_asphere_prop, s_atm::bfactor, s_atm::chain, s_atm::charge, s_desc::charge_score, s_desc::drug_score, c_lst_vertices::first, s_desc::flex, s_desc::hydrophobicity_score, s_atm::id, is_in_lst_atm(), s_desc::masph_sacc, s_desc::mean_asph_ray, s_desc::mean_loc_hyd_dens, my_free(), my_malloc(), my_realloc(), s_pocket::nAlphaApol, s_atm::name, s_desc::nb_asph, s_vvertice::neigh, node_vertice::next, s_atm::occupancy, s_atm::pdb_aloc, s_atm::pdb_insert, s_pocket::pdesc, s_desc::polarity_score, s_atm::res_id, s_atm::res_name, s_vvertice::resid, s_pocket::score, s_atm::symbol, s_atm::type, s_pocket::v_lst, node_vertice::vertice, s_desc::volume, s_desc::volume_score, write_pdb_atom_line(), s_atm::x, s_atm::y, and s_atm::z.
Referenced by write_each_pocket(), and write_each_pocket_for_DB().
00496 { 00497 node_vertice *vcur = NULL ; 00498 int i = 0 ; 00499 int cur_size = 0, 00500 cur_allocated = 10 ; 00501 00502 s_atm **atms = (s_atm**)my_malloc(sizeof(s_atm*)*10) ; 00503 s_atm *atom = NULL ; 00504 00505 FILE *f = fopen(out, "w") ; 00506 if(f && pocket) { 00507 00508 fprintf(f, "HEADER\n") ; 00509 fprintf(f, "HEADER This is a pdb format file writen by the programm fpocket. \n") ; 00510 fprintf(f, "HEADER It represents the atoms contacted by the voronoi vertices of the pocket. \n") ; 00511 fprintf(f, "HEADER \n") ; 00512 fprintf(f, "HEADER Information about the pocket %5d:\n", pocket->v_lst->first->vertice->resid) ; 00513 fprintf(f, "HEADER 0 - Pocket Score : %.4f\n", pocket->score) ; 00514 fprintf(f, "HEADER 1 - Drug Score : %.4f\n", pocket->pdesc->drug_score) ; 00515 fprintf(f, "HEADER 2 - Number of V. Vertices : %5d\n", pocket->pdesc->nb_asph) ; 00516 fprintf(f, "HEADER 3 - Mean alpha-sphere radius : %.4f\n", pocket->pdesc->mean_asph_ray) ; 00517 fprintf(f, "HEADER 4 - Mean alpha-sphere SA : %.4f\n", pocket->pdesc->masph_sacc) ; 00518 fprintf(f, "HEADER 5 - Mean B-factor : %.4f\n", pocket->pdesc->flex) ; 00519 fprintf(f, "HEADER 6 - Hydrophobicity Score : %.4f\n", pocket->pdesc->hydrophobicity_score) ; 00520 fprintf(f, "HEADER 7 - Polarity Score : %5d\n", pocket->pdesc->polarity_score) ; 00521 fprintf(f, "HEADER 8 - Volume Score : %.4f\n", pocket->pdesc->volume_score) ; 00522 fprintf(f, "HEADER 9 - Real volume (approximation) : %.4f\n", pocket->pdesc->volume) ; 00523 fprintf(f, "HEADER 10 - Charge Score : %5d\n", pocket->pdesc->charge_score) ; 00524 fprintf(f, "HEADER 11 - Local hydrophobic density Score : %.4f\n", pocket->pdesc->mean_loc_hyd_dens) ; 00525 fprintf(f, "HEADER 12 - Number of apolar alpha sphere : %5d\n", pocket->nAlphaApol) ; 00526 fprintf(f, "HEADER 13 - Proportion of apolar alpha sphere : %.4f\n", pocket->pdesc->apolar_asphere_prop) ; 00527 00528 /* First get the list of atoms */ 00529 vcur = pocket->v_lst->first ; 00530 00531 while(vcur){ 00532 for(i = 0 ; i < 4 ; i++) { 00533 if(!is_in_lst_atm(atms, cur_size, vcur->vertice->neigh[i]->id)) { 00534 if(cur_size >= cur_allocated-1) { 00535 cur_allocated *= 2 ; 00536 atms = (s_atm**)my_realloc(atms, sizeof(s_atm)*cur_allocated) ; 00537 } 00538 atms[cur_size] = vcur->vertice->neigh[i] ; 00539 cur_size ++ ; 00540 } 00541 00542 } 00543 vcur = vcur->next ; 00544 } 00545 00546 /* Then write atoms... */ 00547 00548 for(i = 0 ; i < cur_size ; i++) { 00549 atom = atms[i] ; 00550 00551 write_pdb_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc, 00552 atom->res_name, atom->chain, atom->res_id, 00553 atom->pdb_insert, atom->x, atom->y, atom->z, 00554 atom->occupancy, atom->bfactor, atom->symbol, 00555 atom->charge); 00556 } 00557 00558 fprintf(f, "TER\nEND\n") ; 00559 fclose(f) ; 00560 } 00561 else { 00562 if(!f) fprintf(stderr, "! The file %s could not be opened!\n", out); 00563 else fprintf(stderr, "! Invalid pocket to write in write_pocket_pqr !\n"); 00564 } 00565 00566 my_free(atms) ; 00567 }
Definition at line 115 of file writepocket.c.
References s_atm::bfactor, s_atm::chain, s_atm::charge, c_lst_vertices::first, get_surrounding_atoms_idx(), s_atm::id, s_pdb::latoms_p, my_free(), my_malloc(), c_lst_vertices::n_vertices, s_atm::name, node_vertice::next, s_atm::occupancy, s_atm::pdb_aloc, s_atm::pdb_insert, s_atm::res_id, s_atm::res_name, s_atm::symbol, s_atm::type, s_pocket::v_lst, node_vertice::vertice, write_pdb_atom_line(), s_atm::x, s_atm::y, and s_atm::z.
Referenced by write_each_pocket_for_DB().
00116 { 00117 int i = 0,nvert=0 ; 00118 s_atm **atms = (s_atm **) my_malloc(sizeof(s_atm*)*10) ; 00119 s_atm *atom = NULL ; 00120 int n_sa=0; 00121 int *sa=NULL; /*surrounding atoms container*/ 00122 s_vvertice **tab_vert =NULL; 00123 00124 FILE *f = fopen(out, "w") ; 00125 if(f && pocket) { 00126 // First get the list of atoms 00127 tab_vert = (s_vvertice **) my_malloc(pocket->v_lst->n_vertices*sizeof(s_vvertice*)) ; 00128 00129 node_vertice *nvcur = pocket->v_lst->first ; 00130 00131 /* 00132 fprintf(stdout, "A Pocket:\n") ; 00133 */ 00134 while(nvcur) { 00135 /* 00136 fprintf(stdout, "Vertice %d: %p %d %f\n", i, nvcur->vertice, nvcur->vertice->id, nvcur->vertice->ray) ; 00137 fprintf(stdout, "Atom %s\n", nvcur->vertice->neigh[0]->name) ; 00138 */ 00139 00140 tab_vert[nvert] = nvcur->vertice ; 00141 nvcur = nvcur->next ; 00142 nvert++ ; 00143 } 00144 sa=(int *)get_surrounding_atoms_idx(tab_vert,nvert,pdb, &n_sa); 00145 for(i=0;i<n_sa;i++){ 00146 //atom = pocket->sou_atoms[i] ; 00147 atom=pdb->latoms_p[sa[i]]; 00148 write_pdb_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc, 00149 atom->res_name, atom->chain, atom->res_id, 00150 atom->pdb_insert, atom->x, atom->y, atom->z, 00151 atom->occupancy, atom->bfactor, atom->symbol, 00152 atom->charge); 00153 } 00154 /* 00155 vcur = pocket->v_lst->first ; 00156 00157 while(vcur){ 00158 for(i = 0 ; i < 4 ; i++) { 00159 if(!is_in_lst_atm(atms, cur_size, vcur->vertice->neigh[i]->id)) { 00160 if(cur_size >= cur_allocated-1) { 00161 cur_allocated *= 2 ; 00162 atms = (s_atm**) my_realloc(atms, sizeof(s_atm)*cur_allocated) ; 00163 } 00164 atms[cur_size] = vcur->vertice->neigh[i] ; 00165 cur_size ++ ; 00166 } 00167 00168 } 00169 vcur = vcur->next ; 00170 } 00171 */ 00172 // Then write atoms... 00173 /* 00174 for(i = 0 ; i < cur_size ; i++) { 00175 atom = atms[i] ; 00176 00177 write_pdb_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc, 00178 atom->res_name, atom->chain, atom->res_id, 00179 atom->pdb_insert, atom->x, atom->y, atom->z, 00180 atom->occupancy, atom->bfactor, atom->symbol, 00181 atom->charge); 00182 } 00183 */ 00184 fprintf(f, "TER\nEND\n") ; 00185 fclose(f) ; 00186 } 00187 else { 00188 if(!f) fprintf(stderr, "! The file %s could not be opened!\n", out); 00189 else fprintf(stderr, "! Invalid pocket to write in write_pocket_pqr !\n"); 00190 } 00191 00192 my_free(atms) ; 00193 }
| void write_pocket_pqr | ( | const char | out[], | |
| s_pocket * | ||||
| ) |
## FUNCTION: void write_pocket_pqr
## SPECIFICATION: Write vertices of the pocket given in argument in the pqr format.
## PARAMETRES: @ const char out[] : Output file path @ s_pocket *pocket : The pocket to write
## RETURN:
Definition at line 435 of file writepocket.c.
References s_desc::apolar_asphere_prop, s_desc::charge_score, s_desc::drug_score, c_lst_vertices::first, s_desc::flex, s_desc::hydrophobicity_score, s_desc::masph_sacc, s_desc::mean_asph_ray, s_desc::mean_loc_hyd_dens, s_pocket::nAlphaApol, s_desc::nb_asph, node_vertice::next, s_pocket::pdesc, s_desc::polarity_score, s_vvertice::resid, s_pocket::score, s_pocket::v_lst, node_vertice::vertice, s_desc::volume, s_desc::volume_score, and write_pqr_vert().
Referenced by write_each_pocket().
00436 { 00437 node_vertice *vcur = NULL ; 00438 00439 FILE *f = fopen(out, "w") ; 00440 if(f && pocket) { 00441 fprintf(f, "HEADER\n") ; 00442 fprintf(f, "HEADER This is a pqr format file writen by the programm fpocket. \n") ; 00443 fprintf(f, "HEADER It represent the voronoi vertices of a single pocket found by the \n") ; 00444 fprintf(f, "HEADER algorithm. \n") ; 00445 fprintf(f, "HEADER \n") ; 00446 fprintf(f, "HEADER Information about the pocket %5d:\n", pocket->v_lst->first->vertice->resid) ; 00447 fprintf(f, "HEADER 0 - Pocket Score : %.4f\n", pocket->score) ; 00448 fprintf(f, "HEADER 1 - Drug Score : %.4f\n", pocket->pdesc->drug_score) ; 00449 fprintf(f, "HEADER 2 - Number of V. Vertices : %5d\n", pocket->pdesc->nb_asph) ; 00450 fprintf(f, "HEADER 3 - Mean alpha-sphere radius : %.4f\n", pocket->pdesc->mean_asph_ray) ; 00451 fprintf(f, "HEADER 4 - Mean alpha-sphere SA : %.4f\n", pocket->pdesc->masph_sacc) ; 00452 fprintf(f, "HEADER 5 - Mean B-factor : %.4f\n", pocket->pdesc->flex) ; 00453 fprintf(f, "HEADER 6 - Hydrophobicity Score : %.4f\n", pocket->pdesc->hydrophobicity_score) ; 00454 fprintf(f, "HEADER 7 - Polarity Score : %5d\n", pocket->pdesc->polarity_score) ; 00455 fprintf(f, "HEADER 8 - Volume Score : %.4f\n", pocket->pdesc->volume_score) ; 00456 fprintf(f, "HEADER 9 - Real volume (approximation) : %.4f\n", pocket->pdesc->volume) ; 00457 fprintf(f, "HEADER 10 - Charge Score : %5d\n", pocket->pdesc->charge_score) ; 00458 fprintf(f, "HEADER 11 - Local hydrophobic density Score : %.4f\n", pocket->pdesc->mean_loc_hyd_dens) ; 00459 fprintf(f, "HEADER 12 - Number of apolar alpha sphere : %5d\n", pocket->nAlphaApol) ; 00460 fprintf(f, "HEADER 13 - Proportion of apolar alpha sphere : %.4f\n", pocket->pdesc->apolar_asphere_prop) ; 00461 00462 vcur = pocket->v_lst->first ; 00463 00464 while(vcur){ 00465 write_pqr_vert(f, vcur->vertice) ; 00466 00467 vcur = vcur->next ; 00468 } 00469 00470 fprintf(f, "TER\nEND\n") ; 00471 fclose(f) ; 00472 } 00473 else { 00474 if(!f) fprintf(stderr, "! The file %s could not be opened!\n", out); 00475 else fprintf(stderr, "! Invalid pocket to write in write_pocket_pqr !\n"); 00476 } 00477 }
| void write_pocket_pqr_DB | ( | const char | out[], | |
| s_pocket * | ||||
| ) |
Definition at line 91 of file writepocket.c.
References c_lst_vertices::first, node_vertice::next, s_pocket::v_lst, node_vertice::vertice, and write_pqr_vert().
Referenced by write_each_pocket_for_DB().
00092 { 00093 node_vertice *vcur = NULL ; 00094 00095 FILE *f = fopen(out, "w") ; 00096 if(f && pocket) { 00097 vcur = pocket->v_lst->first ; 00098 00099 while(vcur){ 00100 write_pqr_vert(f, vcur->vertice) ; 00101 00102 vcur = vcur->next ; 00103 } 00104 00105 fprintf(f, "TER\nEND\n") ; 00106 fclose(f) ; 00107 } 00108 else { 00109 if(!f) fprintf(stderr, "! The file %s could not be opened!\n", out); 00110 else fprintf(stderr, "! Invalid pocket to write in write_pocket_pqr !\n"); 00111 } 00112 }
| void write_pockets_single_pdb | ( | const char | out[], | |
| s_pdb * | pdb, | |||
| c_lst_pockets * | pockets | |||
| ) |
## FUNCTION: write_single_pdb
## SPECIFICATION: Write atoms and vertices given in argument in the following standard v2.2 pdb format.
## PARAMETRES: @ const char out[] : Output file name @ s_pdb *pdb : PDB infos @ c_lst_pockets *pockets : All pockets
## RETURN:
Definition at line 213 of file writepocket.c.
References c_lst_vertices::current, c_lst_pockets::current, c_lst_vertices::first, c_lst_pockets::first, s_pdb::latoms, s_pdb::natoms, node_pocket::next, node_vertice::next, node_pocket::pocket, s_pocket::v_lst, node_vertice::vertice, write_pdb_atoms(), and write_pdb_vert().
Referenced by write_out_fpocket().
00214 { 00215 node_pocket *nextPocket ; 00216 node_vertice *nextVertice ; 00217 FILE *f = fopen(out, "w") ; 00218 if(f) { 00219 if(pdb) { 00220 if(pdb->latoms) write_pdb_atoms(f, pdb->latoms, pdb->natoms ) ; 00221 } 00222 00223 if(pockets){ 00224 pockets->current = pockets->first ; 00225 00226 while(pockets->current){ 00227 pockets->current->pocket->v_lst->current = pockets->current->pocket->v_lst->first ; 00228 00229 while(pockets->current->pocket->v_lst->current){ 00230 write_pdb_vert(f, pockets->current->pocket->v_lst->current->vertice) ; 00231 00232 nextVertice = pockets->current->pocket->v_lst->current->next; 00233 pockets->current->pocket->v_lst->current = nextVertice; 00234 } 00235 00236 nextPocket=pockets->current->next; 00237 pockets->current=nextPocket; 00238 } 00239 } 00240 00241 fclose(f) ; 00242 } 00243 else { 00244 fprintf(stderr, "! The file %s could not be opened!\n", out); 00245 } 00246 }
| void write_pockets_single_pqr | ( | const char | out[], | |
| c_lst_pockets * | pockets | |||
| ) |
## FUNCTION: write_pockets_single_pqr
## SPECIFICATION: Write only pockets (alpha sphere) given in argument in the pqr format.
!! No atoms writen here, only all pockets in a single pqr file.
## PARAMETRES: @ const char out[] : Output file path @ c_lst_pockets *pockets : List of pockets
## RETURN:
Definition at line 293 of file writepocket.c.
References c_lst_vertices::current, c_lst_pockets::current, c_lst_vertices::first, c_lst_pockets::first, node_pocket::next, node_vertice::next, node_pocket::pocket, s_pocket::v_lst, node_vertice::vertice, and write_pqr_vert().
Referenced by write_out_fpocket().
00294 { 00295 node_pocket *nextPocket ; 00296 node_vertice *nextVertice ; 00297 00298 FILE *f = fopen(out, "w") ; 00299 if(f) { 00300 00301 if(pockets){ 00302 fprintf(f, "HEADER\n") ; 00303 fprintf(f, "HEADER This is a pqr format file writen by the programm fpocket. \n") ; 00304 fprintf(f, "HEADER It contains all the pockets vertices found by fpocket. \n") ; 00305 pockets->current = pockets->first ; 00306 00307 while(pockets->current){ 00308 pockets->current->pocket->v_lst->current = pockets->current->pocket->v_lst->first ; 00309 00310 while(pockets->current->pocket->v_lst->current){ 00311 write_pqr_vert(f, pockets->current->pocket->v_lst->current->vertice) ; 00312 00313 nextVertice = pockets->current->pocket->v_lst->current->next; 00314 pockets->current->pocket->v_lst->current = nextVertice; 00315 } 00316 00317 nextPocket=pockets->current->next; 00318 pockets->current=nextPocket; 00319 } 00320 } 00321 00322 fprintf(f, "TER\nEND\n") ; 00323 fclose(f) ; 00324 } 00325 else { 00326 fprintf(stderr, "! The file %s could not be opened!\n", out); 00327 } 00328 }
1.5.6