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50 #include "gmx_fatal.h"
58 static int strip_dssp(char *dsspfile,int nres,
59 gmx_bool bPhobres[],real t,
60 real *acc,FILE *fTArea,
61 t_matrix *mat,int average_area[],
62 const output_env_t oenv)
64 static gmx_bool bFirst=TRUE;
67 static int xsize,frame;
70 int i,nr,iacc,nresidues;
71 int naccf,naccb; /* Count hydrophobic and hydrophilic residues */
75 tapeout=ffopen(dsspfile,"r");
79 fgets2(buf,STRLEN,tapeout);
80 } while (strstr(buf,"KAPPA") == NULL);
82 /* Since we also have empty lines in the dssp output (temp) file,
83 * and some line content is saved to the ssbuf variable,
84 * we need more memory than just nres elements. To be shure,
85 * we allocate 2*nres-1, since for each chain there is a
86 * separating line in the temp file. (At most each residue
87 * could have been defined as a separate chain.) */
95 for(nr=0; (fgets2(buf,STRLEN,tapeout) != NULL); nr++) {
96 if (buf[13] == '!') /* Chain separator line has '!' at pos. 13 */
97 SSTP='='; /* Chain separator sign '=' */
99 SSTP=buf[16]==' ' ? '~' : buf[16];
104 /* Only calculate solvent accessible area if needed */
105 if ((NULL != acc) && (buf[13] != '!'))
107 sscanf(&(buf[34]),"%d",&iacc);
109 /* average_area and bPhobres are counted from 0...nres-1 */
110 average_area[nresidues]+=iacc;
111 if (bPhobres[nresidues])
121 /* Keep track of the residue number (do not count chain separator lines '!') */
129 fprintf(stderr, "%d residues were classified as hydrophobic and %d as hydrophilic.\n", naccb, naccf);
131 sprintf(mat->title,"Secondary structure");
133 sprintf(mat->label_x,"%s",output_env_get_time_label(oenv));
134 sprintf(mat->label_y,"Residue");
137 snew(mat->axis_y,nr);
148 srenew(mat->axis_x,xsize);
149 srenew(mat->matrix,xsize);
151 mat->axis_x[frame]=t;
152 snew(mat->matrix[frame],nr);
154 for(i=0; i<nr; i++) {
156 mat->matrix[frame][i] = max(0,searchcmap(mat->nmap,mat->map,c));
162 fprintf(fTArea,"%10g %10g %10g\n",t,0.01*iaccb,0.01*iaccf);
165 /* Return the number of lines found in the dssp file (i.e. number
166 * of redidues plus chain separator lines).
167 * This is the number of y elements needed for the area xpm file */
171 gmx_bool *bPhobics(t_atoms *atoms)
177 nb=get_strings("phbres.dat",&cb);
178 snew(bb,atoms->nres);
180 for(i=0; (i<atoms->nres); i++) {
181 if (search_str(nb,cb,*atoms->resinfo[i].name) != -1)
187 static void check_oo(t_atoms *atoms)
195 for(i=0; (i<atoms->nr); i++) {
196 if (strcmp(*(atoms->atomname[i]),"OXT")==0)
197 *atoms->atomname[i]=OOO;
198 else if (strcmp(*(atoms->atomname[i]),"O1")==0)
199 *atoms->atomname[i]=OOO;
200 else if (strcmp(*(atoms->atomname[i]),"OC1")==0)
201 *atoms->atomname[i]=OOO;
205 static void norm_acc(t_atoms *atoms, int nres,
206 real av_area[], real norm_av_area[])
210 char surffn[]="surface.dat";
211 char **surf_res, **surf_lines;
214 n_surf = get_lines(surffn, &surf_lines);
216 snew(surf_res, n_surf);
217 for(i=0; (i<n_surf); i++) {
218 snew(surf_res[i], 5);
219 sscanf(surf_lines[i],"%s %lf",surf_res[i],&surf[i]);
222 for(i=0; (i<nres); i++) {
223 n = search_str(n_surf,surf_res,*atoms->resinfo[i].name);
225 norm_av_area[i] = av_area[i] / surf[n];
227 fprintf(stderr,"Residue %s not found in surface database (%s)\n",
228 *atoms->resinfo[i].name,surffn);
232 void prune_ss_legend(t_matrix *mat)
239 snew(present,mat->nmap);
240 snew(newnum,mat->nmap);
242 for(f=0; f<mat->nx; f++)
243 for(r=0; r<mat->ny; r++)
244 present[mat->matrix[f][r]]=TRUE;
248 for (i=0; i<mat->nmap; i++) {
253 srenew(newmap,newnmap);
254 newmap[newnmap-1]=mat->map[i];
257 if (newnmap!=mat->nmap) {
260 for(f=0; f<mat->nx; f++)
261 for(r=0; r<mat->ny; r++)
262 mat->matrix[f][r]=newnum[mat->matrix[f][r]];
266 void write_sas_mat(const char *fn,real **accr,int nframe,int nres,t_matrix *mat)
270 t_rgb rlo={1,1,1}, rhi={0,0,0};
275 for(i=0; i<nframe; i++)
276 for(j=0; j<nres; j++) {
277 lo=min(lo,accr[i][j]);
278 hi=max(hi,accr[i][j]);
282 write_xpm(fp,0,"Solvent Accessible Surface","Surface (A^2)",
283 "Time","Residue Index",nframe,nres,
284 mat->axis_x,mat->axis_y,accr,lo,hi,rlo,rhi,&nlev);
289 void analyse_ss(const char *outfile, t_matrix *mat, const char *ss_string,
290 const output_env_t oenv)
294 int f,r,*count,*total,ss_count,total_count;
299 snew(count,mat->nmap);
300 snew(total,mat->nmap);
301 snew(leg,mat->nmap+1);
303 for(s=0; s<mat->nmap; s++)
305 leg[s+1]=strdup(map[s].desc);
308 fp=xvgropen(outfile,"Secondary Structure",
309 output_env_get_xvgr_tlabel(oenv),"Number of Residues",oenv);
310 if (output_env_get_print_xvgr_codes(oenv))
312 fprintf(fp,"@ subtitle \"Structure = ");
314 for(s=0; s<strlen(ss_string); s++)
320 for(f=0; f<mat->nmap; f++)
322 if (ss_string[s]==map[f].code.c1)
324 fprintf(fp,"%s",map[f].desc);
329 xvgr_legend(fp,mat->nmap+1,leg,oenv);
332 for(s=0; s<mat->nmap; s++)
336 for(f=0; f<mat->nx; f++)
339 for(s=0; s<mat->nmap; s++)
343 for(r=0; r<mat->ny; r++)
345 count[mat->matrix[f][r]]++;
346 total[mat->matrix[f][r]]++;
348 for(s=0; s<mat->nmap; s++)
350 if (strchr(ss_string,map[s].code.c1))
353 total_count += count[s];
356 fprintf(fp,"%8g %5d",mat->axis_x[f],ss_count);
357 for(s=0; s<mat->nmap; s++)
359 fprintf(fp," %5d",count[s]);
363 /* now print column totals */
364 fprintf(fp, "%-8s %5d", "# Totals", total_count);
365 for(s=0; s<mat->nmap; s++)
367 fprintf(fp," %5d",total[s]);
371 /* now print percentages */
372 fprintf(fp, "%-8s %5.2f", "# SS %", total_count / (real) (mat->nx * mat->ny));
373 for(s=0; s<mat->nmap; s++)
375 fprintf(fp," %5.2f",total[s] / (real) (mat->nx * mat->ny));
384 int main(int argc,char *argv[])
386 const char *desc[] = {
388 "reads a trajectory file and computes the secondary structure for",
390 "calling the dssp program. If you do not have the dssp program,",
391 "get it from http://swift.cmbi.ru.nl/gv/dssp. [TT]do_dssp[tt] assumes ",
392 "that the dssp executable is located in ",
393 "[TT]/usr/local/bin/dssp[tt]. If this is not the case, then you should",
394 "set an environment variable [TT]DSSP[tt] pointing to the dssp",
395 "executable, e.g.: [PAR]",
396 "[TT]setenv DSSP /opt/dssp/bin/dssp[tt][PAR]",
397 "The structure assignment for each residue and time is written to an",
398 "[TT].xpm[tt] matrix file. This file can be visualized with for instance",
399 "[TT]xv[tt] and can be converted to postscript with [TT]xpm2ps[tt].",
400 "Individual chains are separated by light grey lines in the [TT].xpm[tt] and",
402 "The number of residues with each secondary structure type and the",
403 "total secondary structure ([TT]-sss[tt]) count as a function of",
404 "time are also written to file ([TT]-sc[tt]).[PAR]",
405 "Solvent accessible surface (SAS) per residue can be calculated, both in",
406 "absolute values (A^2) and in fractions of the maximal accessible",
407 "surface of a residue. The maximal accessible surface is defined as",
408 "the accessible surface of a residue in a chain of glycines.",
409 "[BB]Note[bb] that the program [TT]g_sas[tt] can also compute SAS",
410 "and that is more efficient.[PAR]",
411 "Finally, this program can dump the secondary structure in a special file",
412 "[TT]ssdump.dat[tt] for usage in the program [TT]g_chi[tt]. Together",
413 "these two programs can be used to analyze dihedral properties as a",
414 "function of secondary structure type."
416 static gmx_bool bVerbose;
417 static const char *ss_string="HEBT";
419 { "-v", FALSE, etBOOL, {&bVerbose},
420 "HIDDENGenerate miles of useless information" },
421 { "-sss", FALSE, etSTR, {&ss_string},
422 "Secondary structures for structure count"}
427 FILE *ss,*acc,*fTArea,*tmpf;
428 const char *fnSCount,*fnArea,*fnTArea,*fnAArea;
429 const char *leg[] = { "Phobic", "Phylic" };
434 int nres,nr0,naccr,nres_plus_separators;
435 gmx_bool *bPhbres,bDoAccSurf;
437 int i,j,natoms,nframe=0;
444 real **accr,*accr_ptr=NULL,*av_area, *norm_av_area;
445 char pdbfile[32],tmpfile[32],title[256];
449 gmx_rmpbc_t gpbc=NULL;
452 { efTRX, "-f", NULL, ffREAD },
453 { efTPS, NULL, NULL, ffREAD },
454 { efNDX, NULL, NULL, ffOPTRD },
455 { efDAT, "-ssdump", "ssdump", ffOPTWR },
456 { efMAP, "-map", "ss", ffLIBRD },
457 { efXPM, "-o", "ss", ffWRITE },
458 { efXVG, "-sc", "scount", ffWRITE },
459 { efXPM, "-a", "area", ffOPTWR },
460 { efXVG, "-ta", "totarea", ffOPTWR },
461 { efXVG, "-aa", "averarea",ffOPTWR }
463 #define NFILE asize(fnm)
465 CopyRight(stderr,argv[0]);
466 parse_common_args(&argc,argv,
467 PCA_CAN_TIME | PCA_CAN_VIEW | PCA_TIME_UNIT | PCA_BE_NICE ,
468 NFILE,fnm, asize(pa),pa, asize(desc),desc,0,NULL,&oenv);
469 fnSCount= opt2fn("-sc",NFILE,fnm);
470 fnArea = opt2fn_null("-a", NFILE,fnm);
471 fnTArea = opt2fn_null("-ta",NFILE,fnm);
472 fnAArea = opt2fn_null("-aa",NFILE,fnm);
473 bDoAccSurf=(fnArea || fnTArea || fnAArea);
475 read_tps_conf(ftp2fn(efTPS,NFILE,fnm),title,&top,&ePBC,&xp,NULL,box,FALSE);
478 bPhbres=bPhobics(atoms);
480 get_index(atoms,ftp2fn_null(efNDX,NFILE,fnm),1,&gnx,&index,&grpnm);
483 for(i=0; (i<gnx); i++) {
484 if (atoms->atom[index[i]].resind != nr0) {
485 nr0=atoms->atom[index[i]].resind;
489 fprintf(stderr,"There are %d residues in your selected group\n",nres);
491 strcpy(pdbfile,"ddXXXXXX");
493 if ((tmpf = fopen(pdbfile,"w")) == NULL) {
494 sprintf(pdbfile,"%ctmp%cfilterXXXXXX",DIR_SEPARATOR,DIR_SEPARATOR);
496 if ((tmpf = fopen(pdbfile,"w")) == NULL)
497 gmx_fatal(FARGS,"Can not open tmp file %s",pdbfile);
502 strcpy(tmpfile,"ddXXXXXX");
504 if ((tmpf = fopen(tmpfile,"w")) == NULL) {
505 sprintf(tmpfile,"%ctmp%cfilterXXXXXX",DIR_SEPARATOR,DIR_SEPARATOR);
507 if ((tmpf = fopen(tmpfile,"w")) == NULL)
508 gmx_fatal(FARGS,"Can not open tmp file %s",tmpfile);
513 if ((dptr=getenv("DSSP")) == NULL)
514 dptr="/usr/local/bin/dssp";
515 if (!gmx_fexist(dptr))
516 gmx_fatal(FARGS,"DSSP executable (%s) does not exist (use setenv DSSP)",
518 sprintf(dssp,"%s %s %s %s > /dev/null %s",
519 dptr,bDoAccSurf?"":"-na",pdbfile,tmpfile,bVerbose?"":"2> /dev/null");
521 fprintf(stderr,"dssp cmd='%s'\n",dssp);
524 fTArea=xvgropen(fnTArea,"Solvent Accessible Surface Area",
525 output_env_get_xvgr_tlabel(oenv),"Area (nm\\S2\\N)",oenv);
526 xvgr_legend(fTArea,2,leg,oenv);
531 mat.nmap=getcmap(libopen(opt2fn("-map",NFILE,fnm)),
532 opt2fn("-map",NFILE,fnm),&(mat.map));
534 natoms=read_first_x(oenv,&status,ftp2fn(efTRX,NFILE,fnm),&t,&x,box);
535 if (natoms > atoms->nr)
536 gmx_fatal(FARGS,"\nTrajectory does not match topology!");
538 gmx_fatal(FARGS,"\nTrajectory does not match selected group!");
540 snew(average_area, atoms->nres);
541 snew(av_area , atoms->nres);
542 snew(norm_av_area, atoms->nres);
546 gpbc = gmx_rmpbc_init(&top.idef,ePBC,natoms,box);
548 t = output_env_conv_time(oenv,t);
549 if (bDoAccSurf && nframe>=naccr) {
552 for(i=naccr-10; i<naccr; i++)
553 snew(accr[i],2*atoms->nres-1);
555 gmx_rmpbc(gpbc,natoms,box,x);
556 tapein=ffopen(pdbfile,"w");
557 write_pdbfile_indexed(tapein,NULL,atoms,x,ePBC,box,' ',-1,gnx,index,NULL,TRUE);
561 printf("Warning-- No calls to system(3) supported on this platform.");
562 printf("Warning-- Skipping execution of 'system(\"%s\")'.", dssp);
565 if(0 != system(dssp))
567 gmx_fatal(FARGS,"Failed to execute command: %s",dssp);
571 /* strip_dssp returns the number of lines found in the dssp file, i.e.
572 * the number of residues plus the separator lines */
575 accr_ptr = accr[nframe];
577 nres_plus_separators = strip_dssp(tmpfile,nres,bPhbres,t,
578 accr_ptr,fTArea,&mat,average_area,oenv);
582 } while(read_next_x(oenv,status,&t,natoms,x,box));
583 fprintf(stderr,"\n");
587 gmx_rmpbc_done(gpbc);
589 prune_ss_legend(&mat);
591 ss=opt2FILE("-o",NFILE,fnm,"w");
596 if (opt2bSet("-ssdump",NFILE,fnm))
598 ss = opt2FILE("-ssdump",NFILE,fnm,"w");
600 fprintf(ss,"%d\n",nres);
601 for(j=0; j<mat.nx; j++)
603 for(i=0; (i<mat.ny); i++)
605 ss_str[i] = mat.map[mat.matrix[j][i]].code.c1;
608 fprintf(ss,"%s\n",ss_str);
613 analyse_ss(fnSCount,&mat,ss_string,oenv);
616 write_sas_mat(fnArea,accr,nframe,nres_plus_separators,&mat);
618 for(i=0; i<atoms->nres; i++)
619 av_area[i] = (average_area[i] / (real)nframe);
621 norm_acc(atoms, nres, av_area, norm_av_area);
624 acc=xvgropen(fnAArea,"Average Accessible Area",
625 "Residue","A\\S2",oenv);
626 for(i=0; (i<nres); i++)
627 fprintf(acc,"%5d %10g %10g\n",i+1,av_area[i], norm_av_area[i]);
632 view_all(oenv, NFILE, fnm);