Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : University of Illinois Open Source License
3 : Copyright 2003 Theoretical and Computational Biophysics Group,
4 : All rights reserved.
5 :
6 : Developed by: Theoretical and Computational Biophysics Group
7 : University of Illinois at Urbana-Champaign
8 : http://www.ks.uiuc.edu/
9 :
10 : Permission is hereby granted, free of charge, to any person obtaining a copy of
11 : this software and associated documentation files (the Software), to deal with
12 : the Software without restriction, including without limitation the rights to
13 : use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies
14 : of the Software, and to permit persons to whom the Software is furnished to
15 : do so, subject to the following conditions:
16 :
17 : Redistributions of source code must retain the above copyright notice,
18 : this list of conditions and the following disclaimers.
19 :
20 : Redistributions in binary form must reproduce the above copyright notice,
21 : this list of conditions and the following disclaimers in the documentation
22 : and/or other materials provided with the distribution.
23 :
24 : Neither the names of Theoretical and Computational Biophysics Group,
25 : University of Illinois at Urbana-Champaign, nor the names of its contributors
26 : may be used to endorse or promote products derived from this Software without
27 : specific prior written permission.
28 :
29 : THE SOFTWARE IS PROVIDED AS IS, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
30 : IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
31 : FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
32 : THE CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR
33 : OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE,
34 : ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
35 : OTHER DEALINGS WITH THE SOFTWARE.
36 : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
37 : #if defined(__PLUMED_HAS_MOLFILE_PLUGINS) && ! defined(__PLUMED_HAS_EXTERNAL_MOLFILE_PLUGINS)
38 : /***************************************************************************
39 : *cr
40 : *cr (C) Copyright 1995-2016 The Board of Trustees of the
41 : *cr University of Illinois
42 : *cr All Rights Reserved
43 : *cr
44 : ***************************************************************************/
45 :
46 : /***************************************************************************
47 : * RCS INFORMATION:
48 : *
49 : * $RCSfile: pdbplugin.c,v $
50 : * $Author: johns $ $Locker: $ $State: Exp $
51 : * $Revision: 1.73 $ $Date: 2016/11/28 05:01:54 $
52 : *
53 : ***************************************************************************/
54 :
55 : /*
56 : * PDB file format specifications:
57 : * http://www.rcsb.org/pdb/static.do?p=file_formats/pdb/index.html
58 : */
59 :
60 : #include "largefiles.h" /* platform dependent 64-bit file I/O defines */
61 :
62 : #include "molfile_plugin.h"
63 : #include "readpdb.h"
64 : #include "periodic_table.h"
65 : #include <stdio.h>
66 : #include <stdlib.h>
67 : #include <string.h>
68 :
69 : namespace PLMD{
70 : namespace molfile{
71 :
72 : /*
73 : * API functions start here
74 : */
75 :
76 : typedef struct {
77 : FILE *fd;
78 : int first_frame;
79 : int natoms;
80 : molfile_atom_t *atomlist;
81 : molfile_metadata_t *meta;
82 : int nconect;
83 : int nbonds, maxbnum;
84 : int *from, *to, *idxmap;
85 : } pdbdata;
86 :
87 57 : static void *open_pdb_read(const char *filepath, const char *filetype,
88 : int *natoms) {
89 : FILE *fd;
90 : pdbdata *pdb;
91 : char pdbstr[PDB_BUFFER_LENGTH];
92 : int indx, nconect;
93 :
94 57 : fd = fopen(filepath, "r");
95 57 : if (!fd)
96 : return NULL;
97 57 : pdb = (pdbdata *)malloc(sizeof(pdbdata));
98 57 : pdb->fd = fd;
99 57 : pdb->meta = (molfile_metadata_t *) malloc(sizeof(molfile_metadata_t));
100 : memset(pdb->meta, 0, sizeof(molfile_metadata_t));
101 :
102 : pdb->meta->remarklen = 0;
103 : pdb->meta->remarks = NULL;
104 :
105 57 : *natoms=0;
106 : nconect=0;
107 : do {
108 112709 : indx = read_pdb_record(pdb->fd, pdbstr);
109 112709 : if (indx == PDB_ATOM) {
110 111941 : *natoms += 1;
111 768 : } else if (indx == PDB_CONECT) {
112 0 : nconect++;
113 768 : } else if (indx == PDB_HEADER) {
114 0 : get_pdb_header(pdbstr, pdb->meta->accession, pdb->meta->date, NULL);
115 0 : if (strlen(pdb->meta->accession) > 0)
116 0 : strcpy(pdb->meta->database, "PDB");
117 768 : } else if (indx == PDB_REMARK || indx == PDB_CONECT || indx == PDB_UNKNOWN) {
118 676 : int len=strlen(pdbstr);
119 676 : int newlen = len + pdb->meta->remarklen;
120 :
121 676 : char *newstr=(char*)realloc(pdb->meta->remarks, newlen + 1);
122 676 : if (newstr != NULL) {
123 676 : pdb->meta->remarks = newstr;
124 676 : pdb->meta->remarks[pdb->meta->remarklen] = '\0';
125 676 : memcpy(pdb->meta->remarks + pdb->meta->remarklen, pdbstr, len);
126 676 : pdb->meta->remarks[newlen] = '\0';
127 676 : pdb->meta->remarklen = newlen;
128 : }
129 : }
130 :
131 112709 : } while (indx != PDB_END && indx != PDB_EOF);
132 :
133 : /* If no atoms were found, this is probably not a PDB file! */
134 57 : if (!*natoms) {
135 0 : fprintf(stderr, "PDB file '%s' contains no atoms.\n", filepath);
136 0 : if (pdb->meta->remarks != NULL)
137 0 : free(pdb->meta->remarks);
138 0 : if (pdb->meta != NULL)
139 0 : free(pdb->meta);
140 0 : free(pdb);
141 0 : return NULL;
142 : }
143 :
144 57 : rewind(pdb->fd); /* if ok, rewind file and prepare to parse it for real */
145 57 : pdb->natoms = *natoms;
146 57 : pdb->nconect = nconect;
147 57 : pdb->nbonds = 0;
148 57 : pdb->maxbnum = 0;
149 57 : pdb->from = NULL;
150 57 : pdb->to = NULL;
151 57 : pdb->idxmap = NULL;
152 57 : pdb->atomlist = NULL;
153 :
154 : #if defined(VMDUSECONECTRECORDS)
155 : /* allocate atom index translation table if we have 99,999 atoms or less */
156 : /* and we have conect records to process */
157 57 : if (pdb->natoms < 100000 && pdb->nconect > 0) {
158 0 : pdb->idxmap = (int *) malloc(100000 * sizeof(int));
159 : memset(pdb->idxmap, 0, 100000 * sizeof(int));
160 : }
161 : #endif
162 :
163 : return pdb;
164 : }
165 :
166 0 : static int read_pdb_structure(void *mydata, int *optflags,
167 : molfile_atom_t *atoms) {
168 : pdbdata *pdb = (pdbdata *)mydata;
169 : molfile_atom_t *atom;
170 : char pdbrec[PDB_BUFFER_LENGTH];
171 : int i, rectype, atomserial, pteidx;
172 : char ridstr[8];
173 : char elementsymbol[3];
174 : int badptecount = 0;
175 0 : long fpos = ftell(pdb->fd);
176 :
177 0 : *optflags = MOLFILE_INSERTION | MOLFILE_OCCUPANCY | MOLFILE_BFACTOR |
178 : MOLFILE_ALTLOC | MOLFILE_ATOMICNUMBER | MOLFILE_BONDSSPECIAL;
179 :
180 : i = 0;
181 : do {
182 0 : rectype = read_pdb_record(pdb->fd, pdbrec);
183 0 : switch (rectype) {
184 0 : case PDB_ATOM:
185 0 : atom = atoms+i;
186 0 : get_pdb_fields(pdbrec, strlen(pdbrec), &atomserial,
187 0 : atom->name, atom->resname, atom->chain, atom->segid,
188 0 : ridstr, atom->insertion, atom->altloc, elementsymbol,
189 : NULL, NULL, NULL, &atom->occupancy, &atom->bfactor);
190 :
191 0 : if (pdb->idxmap != NULL && atomserial < 100000) {
192 0 : pdb->idxmap[atomserial] = i; /* record new serial number translation */
193 : }
194 :
195 0 : atom->resid = atoi(ridstr);
196 :
197 : /* determine atomic number from the element symbol */
198 0 : pteidx = get_pte_idx_from_string(elementsymbol);
199 0 : atom->atomicnumber = pteidx;
200 0 : if (pteidx != 0) {
201 0 : atom->mass = get_pte_mass(pteidx);
202 0 : atom->radius = get_pte_vdw_radius(pteidx);
203 : } else {
204 0 : badptecount++; /* unrecognized element */
205 : }
206 :
207 0 : strcpy(atom->type, atom->name);
208 0 : i++;
209 0 : break;
210 :
211 0 : case PDB_CONECT:
212 : /* only read CONECT records for structures where we know they can */
213 : /* be valid for all of the atoms in the structure */
214 0 : if (pdb->idxmap != NULL) {
215 0 : get_pdb_conect(pdbrec, pdb->natoms, pdb->idxmap,
216 : &pdb->maxbnum, &pdb->nbonds, &pdb->from, &pdb->to);
217 : }
218 : break;
219 :
220 : default:
221 : /* other record types are ignored in the structure callback */
222 : /* and are dealt with in the timestep callback or elsewhere */
223 : break;
224 : }
225 0 : } while (rectype != PDB_END && rectype != PDB_EOF);
226 :
227 0 : fseek(pdb->fd, fpos, SEEK_SET);
228 :
229 : /* if all atoms are recognized, set the mass and radius flags too, */
230 : /* otherwise let VMD guess these for itself using it's own methods */
231 0 : if (badptecount == 0) {
232 0 : *optflags |= MOLFILE_MASS | MOLFILE_RADIUS;
233 : }
234 :
235 0 : return MOLFILE_SUCCESS;
236 : }
237 :
238 0 : static int read_bonds(void *v, int *nbonds, int **fromptr, int **toptr,
239 : float ** bondorder,int **bondtype,
240 : int *nbondtypes, char ***bondtypename) {
241 : pdbdata *pdb = (pdbdata *)v;
242 :
243 0 : *nbonds = 0;
244 0 : *fromptr = NULL;
245 0 : *toptr = NULL;
246 0 : *bondorder = NULL; /* PDB files don't have bond order information */
247 0 : *bondtype = NULL;
248 0 : *nbondtypes = 0;
249 0 : *bondtypename = NULL;
250 :
251 : /* The newest plugin API allows us to return CONECT records as
252 : * additional bonds above and beyond what the distance search returns.
253 : * Without that feature, we otherwise have to check completeness and
254 : * ignore them if they don't look to be fully specified for this molecule */
255 : #if !defined(MOLFILE_BONDSSPECIAL)
256 : if (pdb->natoms >= 100000) {
257 : printf("pdbplugin) Warning: more than 99,999 atoms, ignored CONECT records\n");
258 : return MOLFILE_SUCCESS;
259 : } else if (((float) pdb->nconect / (float) pdb->natoms) <= 0.85) {
260 : printf("pdbplugin) Warning: Probable incomplete bond structure specified,\n");
261 : printf("pdbplugin) ignoring CONECT records\n");
262 : return MOLFILE_SUCCESS;
263 : } else if (pdb->nconect == 0) {
264 : return MOLFILE_SUCCESS;
265 : }
266 : #endif
267 :
268 0 : *nbonds = pdb->nbonds;
269 0 : *fromptr = pdb->from;
270 0 : *toptr = pdb->to;
271 :
272 0 : return MOLFILE_SUCCESS;
273 : }
274 :
275 :
276 : /*
277 : *
278 : */
279 130 : static int read_next_timestep(void *v, int natoms, molfile_timestep_t *ts) {
280 : pdbdata *pdb = (pdbdata *)v;
281 : char pdbstr[PDB_BUFFER_LENGTH];
282 : int indx, i;
283 : float *x, *y, *z;
284 : float occup, bfac;
285 130 : if (pdb->natoms == 0)
286 : return MOLFILE_ERROR; /* EOF */
287 130 : if (ts) {
288 130 : x = ts->coords;
289 130 : y = x+1;
290 130 : z = x+2;
291 : } else {
292 : x = y = z = 0;
293 : }
294 : i = 0;
295 : do {
296 127148 : indx = read_pdb_record(pdb->fd, pdbstr);
297 127148 : if((indx == PDB_END || indx == PDB_EOF) && (i < pdb->natoms)) {
298 : return MOLFILE_ERROR;
299 127091 : } else if(indx == PDB_ATOM) {
300 123714 : if(i++ >= pdb->natoms) {
301 : break;
302 : }
303 : /* just get the coordinates, and store them */
304 123714 : if (ts) {
305 123714 : get_pdb_coordinates(pdbstr, x, y, z, &occup, &bfac);
306 123714 : x += 3;
307 123714 : y += 3;
308 123714 : z += 3;
309 : }
310 3377 : } else if (indx == PDB_CRYST1) {
311 37 : if (ts) {
312 37 : get_pdb_cryst1(pdbstr, &ts->alpha, &ts->beta, &ts->gamma,
313 : &ts->A, &ts->B, &ts->C);
314 : }
315 : }
316 127091 : } while(!(indx == PDB_END || indx == PDB_EOF));
317 :
318 : return MOLFILE_SUCCESS;
319 : }
320 :
321 57 : static void close_pdb_read(void *v) {
322 : pdbdata *pdb = (pdbdata *)v;
323 57 : if (pdb->fd != NULL)
324 57 : fclose(pdb->fd);
325 57 : if (pdb->idxmap != NULL)
326 0 : free(pdb->idxmap);
327 57 : if (pdb->meta->remarks != NULL)
328 46 : free(pdb->meta->remarks);
329 57 : if (pdb->meta != NULL)
330 57 : free(pdb->meta);
331 57 : free(pdb);
332 57 : }
333 :
334 0 : static void *open_file_write(const char *path, const char *filetype,
335 : int natoms) {
336 :
337 : FILE *fd;
338 : pdbdata *pdb;
339 0 : fd = fopen(path, "w");
340 0 : if (!fd) {
341 0 : fprintf(stderr, "Unable to open file %s for writing\n", path);
342 0 : return NULL;
343 : }
344 0 : pdb = (pdbdata *)malloc(sizeof(pdbdata));
345 0 : pdb->fd = fd;
346 0 : pdb->natoms = natoms;
347 0 : pdb->atomlist = NULL;
348 0 : pdb->first_frame = 1;
349 0 : return pdb;
350 : }
351 :
352 0 : static int write_structure(void *v, int optflags,
353 : const molfile_atom_t *atoms) {
354 :
355 : int i;
356 : pdbdata *pdb = (pdbdata *)v;
357 0 : int natoms = pdb->natoms;
358 0 : pdb->atomlist = (molfile_atom_t *)malloc(natoms*sizeof(molfile_atom_t));
359 : memcpy(pdb->atomlist, atoms, natoms*sizeof(molfile_atom_t));
360 :
361 : /* If occ, bfactor, and insertion aren't given, we assign defaultvalues. */
362 0 : if (!(optflags & MOLFILE_OCCUPANCY)) {
363 0 : for (i=0; i<natoms; i++) pdb->atomlist[i].occupancy = 0.0f;
364 : }
365 0 : if (!(optflags & MOLFILE_BFACTOR)) {
366 0 : for (i=0; i<natoms; i++) pdb->atomlist[i].bfactor= 0.0f;
367 : }
368 0 : if (!(optflags & MOLFILE_INSERTION)) {
369 0 : for (i=0; i<natoms; i++) {
370 0 : pdb->atomlist[i].insertion[0] =' ';
371 0 : pdb->atomlist[i].insertion[1] ='\0';
372 : }
373 : }
374 0 : if (!(optflags & MOLFILE_ALTLOC)) {
375 0 : for (i=0; i<natoms; i++) {
376 0 : pdb->atomlist[i].altloc[0]=' ';
377 0 : pdb->atomlist[i].altloc[1]='\0';
378 : }
379 : }
380 0 : if (!(optflags & MOLFILE_ATOMICNUMBER)) {
381 0 : for (i=0; i<natoms; i++) pdb->atomlist[i].atomicnumber = 0;
382 : }
383 :
384 : /* TODO: put bonds into CONECT records? */
385 0 : return MOLFILE_SUCCESS;
386 : }
387 :
388 : /* SEQRES records look like this:
389 :
390 : COLUMNS DATA TYPE FIELD DEFINITION
391 : ---------------------------------------------------------------------------------
392 : 1 - 6 Record name "SEQRES"
393 :
394 : 9 - 10 Integer serNum Serial number of the SEQRES record
395 : for the current chain. Starts at 1
396 : and increments by one each line.
397 : Reset to 1 for each chain.
398 :
399 : 12 Character chainID Chain identifier. This may be any
400 : single legal character, including a
401 : blank which is used if there is
402 : only one chain.
403 :
404 : 14 - 17 Integer numRes Number of residues in the chain.
405 : This value is repeated on every
406 : record.
407 :
408 : 20 - 22 Residue name resName Residue name.
409 :
410 : 24 - 26 Residue name resName Residue name.
411 :
412 : ... and so forth out to 68-70, for a total of 13 in each line (except possibly
413 : the last.
414 :
415 : source:
416 : http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/part_35.html
417 : */
418 :
419 : /*
420 : * However, we don't use them right now because of several issues that
421 : * can't presently be resolved satisfactorily in VMD:
422 :
423 : According to the RCSB, SEQRES records have to contain all residues, not
424 : just those in the structure, which means VMD will usually produce incorrect
425 : output and there's nothing we can do about it. The RCSB actually specifies
426 : that all residues in the chain have to present in the SEQRES records, even
427 : if they're not in the structure.
428 :
429 : We can never know which residues to output. Our current system of outputting
430 : everything is just terrible when you have 20,000 waters in your system; we
431 : have to fix this immediately. We could almost get away with making a hash
432 : table of the names of protein and nucleic acid residues and only write chains
433 : containing those residues. However, there's this little snippet from the
434 : specification:
435 :
436 : * Heterogens which are integrated into the backbone of the chain are listed
437 : as being part of the chain and are included in the SEQRES records for
438 : that chain.
439 :
440 : That means that we can never know what might appear in the sequence unless we
441 : also read HET records and keep track of them in VMD as well. We shouldn't
442 : get people depending on such fallible SEQRES records.
443 :
444 : And of course, there's the fact that no other program that we know of besides
445 : CE needs these SEQRES records.
446 :
447 : * Uncomment the write_seqres line in write_timestep to turn them back on.
448 : */
449 :
450 :
451 : #if 0
452 : static void write_seqres(FILE * fd, int natoms, const molfile_atom_t *atomlist) {
453 : int i=0;
454 : while (i < natoms) {
455 : int k, serNum;
456 : int j = i;
457 : int ires, nres = 1;
458 : int resid = atomlist[i].resid;
459 : /* Count up the number of residues in the chain */
460 : const char *chain = atomlist[i].chain;
461 : while (j < natoms && !strcmp(chain, atomlist[j].chain)) {
462 : if (resid != atomlist[j].resid) {
463 : nres++;
464 : resid = atomlist[j].resid;
465 : }
466 : j++;
467 : }
468 : /* There are nres residues in the chain, from atoms i to j. */
469 : serNum = 1;
470 : ires = 1;
471 : resid = atomlist[i].resid;
472 : fprintf(fd, "SEQRES %2d %c %4d ", serNum, chain[0], nres);
473 : serNum = 2;
474 : fprintf(fd, "%3s ", atomlist[i].resname);
475 : for (k=i; k<j; k++) {
476 : if (resid != atomlist[k].resid) {
477 : resid = atomlist[k].resid;
478 : if (!(ires % 13)) {
479 : fprintf(fd, "\nSEQRES %2d %c %4d ", serNum, chain[0], nres);
480 : serNum++;
481 : }
482 : fprintf(fd, "%3s ", atomlist[k].resname);
483 : ires++;
484 : }
485 : }
486 : i = j;
487 : fprintf(fd, "\n");
488 : }
489 : }
490 : #endif
491 :
492 : /*
493 : CRYST1 records look like this:
494 : The CRYST1 record presents the unit cell parameters, space group, and Z value. If the structure was not determined by crystallographic means, CRYST1 simply defines a unit cube.
495 :
496 :
497 : Record Format
498 :
499 : COLUMNS DATA TYPE FIELD DEFINITION
500 : -------------------------------------------------------------
501 : 1 - 6 Record name "CRYST1"
502 :
503 : 7 - 15 Real(9.3) a a (Angstroms).
504 :
505 : 16 - 24 Real(9.3) b b (Angstroms).
506 :
507 : 25 - 33 Real(9.3) c c (Angstroms).
508 :
509 : 34 - 40 Real(7.2) alpha alpha (degrees).
510 :
511 : 41 - 47 Real(7.2) beta beta (degrees).
512 :
513 : 48 - 54 Real(7.2) gamma gamma (degrees).
514 :
515 : 56 - 66 LString sGroup Space group.
516 :
517 : 67 - 70 Integer z Z value.
518 :
519 : * If the coordinate entry describes a structure determined by a technique
520 : other than crystallography, CRYST1 contains a = b = c = 1.0, alpha =
521 : beta = gamma = 90 degrees, space group = P 1, and Z = 1.
522 :
523 : We will use "P 1" and "1" for space group and z value, as recommended, but
524 : we'll populate the other fields with the unit cell information we do have.
525 :
526 : */
527 :
528 0 : static void write_cryst1(FILE *fd, const molfile_timestep_t *ts) {
529 0 : fprintf(fd, "CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f P 1 1\n",
530 0 : ts->A, ts->B, ts->C, ts->alpha, ts->beta, ts->gamma);
531 0 : }
532 :
533 :
534 0 : static int write_timestep(void *v, const molfile_timestep_t *ts) {
535 : pdbdata *pdb = (pdbdata *)v;
536 : const molfile_atom_t *atom;
537 : const float *pos;
538 : int i;
539 : char elementsymbol[3];
540 :
541 0 : if (pdb->natoms == 0)
542 : return MOLFILE_SUCCESS;
543 :
544 0 : if (pdb->first_frame) {
545 : /* Turn off SEQRES writing for now; see comments above.
546 : write_seqres(pdb->fd, pdb->natoms, pdb->atomlist);
547 : */
548 0 : write_cryst1(pdb->fd, ts);
549 0 : pdb->first_frame = 0;
550 : }
551 0 : atom = pdb->atomlist;
552 0 : pos = ts->coords;
553 0 : for (i=0; i<pdb->natoms; i++) {
554 : /*
555 : * The 8.3 format for position, occupancy, and bfactor permits values
556 : * only in the range of -999.9994 to 9999.9994 (so that they round
557 : * to the range [-999.999, 9999.999]). If values fall outside of that
558 : * range, fail and emit an error message rather than generate a
559 : * misformatted PDB file.
560 : */
561 : #define PDBBAD(x) ((x) < -999.9994f || (x) > 9999.9994f)
562 0 : if (PDBBAD(pos[0]) || PDBBAD(pos[1]) || PDBBAD(pos[2]) ||
563 0 : PDBBAD(atom->occupancy) || PDBBAD(atom->bfactor)) {
564 0 : fprintf(stderr, "PDB WRITE ERROR: Position, occupancy, or b-factor (beta) for atom %d\n", i);
565 0 : fprintf(stderr, " cannot be written in PDB format.\n");
566 0 : fprintf(stderr, " File will be truncated.\n");
567 0 : return MOLFILE_ERROR;
568 : }
569 :
570 : /* check the atomicnumber and format the atomic element symbol string */
571 0 : strcpy(elementsymbol, (atom->atomicnumber < 1) ? " " : get_pte_label(atom->atomicnumber));
572 0 : elementsymbol[0] = toupper(elementsymbol[0]);
573 0 : elementsymbol[1] = toupper(elementsymbol[1]);
574 :
575 0 : if (!write_raw_pdb_record(pdb->fd,
576 0 : "ATOM ", i+1, atom->name, atom->resname, atom->resid,
577 0 : atom->insertion, atom->altloc, elementsymbol,
578 : pos[0], pos[1], pos[2],
579 0 : atom->occupancy, atom->bfactor, atom->chain, atom->segid)) {
580 0 : fprintf(stderr,
581 : "PDB: Error encountered writing atom %d; file may be incomplete.\n",
582 : i+1);
583 0 : return MOLFILE_ERROR;
584 : }
585 0 : ++atom;
586 0 : pos += 3;
587 : }
588 0 : fprintf(pdb->fd, "END\n");
589 :
590 : return MOLFILE_SUCCESS;
591 : }
592 :
593 0 : static void close_file_write(void *v) {
594 : pdbdata *pdb = (pdbdata *)v;
595 0 : fclose(pdb->fd);
596 0 : free(pdb->atomlist);
597 0 : free(pdb);
598 0 : }
599 :
600 0 : static int read_molecule_metadata(void *v, molfile_metadata_t **metadata) {
601 : pdbdata *pdb = (pdbdata *)v;
602 0 : *metadata = pdb->meta;
603 0 : return MOLFILE_SUCCESS;
604 : }
605 :
606 : /*
607 : * Initialization stuff down here
608 : */
609 :
610 : static molfile_plugin_t plugin;
611 :
612 10632 : VMDPLUGIN_API int VMDPLUGIN_init() {
613 : memset(&plugin, 0, sizeof(molfile_plugin_t));
614 10632 : plugin.abiversion = vmdplugin_ABIVERSION;
615 10632 : plugin.type = MOLFILE_PLUGIN_TYPE;
616 10632 : plugin.name = "pdb";
617 10632 : plugin.prettyname = "PDB";
618 10632 : plugin.author = "Justin Gullingsrud, John Stone";
619 10632 : plugin.majorv = 1;
620 10632 : plugin.minorv = 16;
621 10632 : plugin.is_reentrant = VMDPLUGIN_THREADSAFE;
622 10632 : plugin.filename_extension = "pdb,ent";
623 10632 : plugin.open_file_read = open_pdb_read;
624 10632 : plugin.read_structure = read_pdb_structure;
625 10632 : plugin.read_bonds = read_bonds;
626 10632 : plugin.read_next_timestep = read_next_timestep;
627 10632 : plugin.close_file_read = close_pdb_read;
628 10632 : plugin.open_file_write = open_file_write;
629 10632 : plugin.write_structure = write_structure;
630 10632 : plugin.write_timestep = write_timestep;
631 10632 : plugin.close_file_write = close_file_write;
632 10632 : plugin.read_molecule_metadata = read_molecule_metadata;
633 10632 : return VMDPLUGIN_SUCCESS;
634 : }
635 :
636 10632 : VMDPLUGIN_API int VMDPLUGIN_register(void *v, vmdplugin_register_cb cb) {
637 10632 : (*cb)(v, (vmdplugin_t *)&plugin);
638 10632 : return VMDPLUGIN_SUCCESS;
639 : }
640 :
641 0 : VMDPLUGIN_API int VMDPLUGIN_fini() {
642 0 : return VMDPLUGIN_SUCCESS;
643 : }
644 :
645 : }
646 : }
647 :
648 : #endif
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