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41 #include "gromacs/fileio/confio.h"
43 #include "gromacs/fileio/futil.h"
44 #include "gmx_fatal.h"
48 #include "gmx_statistics.h"
54 static const char *etitles[] = { "E-docked", "Free Energy" };
58 int index, cluster_id;
65 static t_pdbfile *read_pdbf(const char *fn)
74 get_stx_coordnum (fn, &natoms);
75 init_t_atoms(&(pdbf->atoms), natoms, FALSE);
76 snew(pdbf->x, natoms);
77 read_stx_conf(fn, buf, &pdbf->atoms, pdbf->x, NULL, &pdbf->ePBC, pdbf->box);
81 ptr = fgets2(buf, 255, fp);
84 if (strstr(buf, "Intermolecular") != NULL)
86 ptr = strchr(buf, '=');
87 sscanf(ptr+1, "%lf", &e);
90 else if (strstr(buf, "Estimated Free") != NULL)
92 ptr = strchr(buf, '=');
93 sscanf(ptr+1, "%lf", &e);
104 static t_pdbfile **read_em_all(const char *fn, int *npdbf)
106 t_pdbfile **pdbf = 0;
108 char buf[256], name[256];
112 buf[strlen(buf)-4] = '\0';
118 sprintf(name, "%s_%d.pdb", buf, i+1);
119 if ((bExist = gmx_fexist(name)) == TRUE)
121 pdbf[i] = read_pdbf(name);
122 pdbf[i]->index = i+1;
127 srenew(pdbf, maxpdbf);
135 printf("Found %d pdb files\n", i);
140 static gmx_bool bFreeSort = FALSE;
142 static int pdbf_comp(const void *a, const void *b)
148 pa = *(t_pdbfile **)a;
149 pb = *(t_pdbfile **)b;
151 dc = pa->cluster_id - pb->cluster_id;
157 x = pa->efree - pb->efree;
161 x = pa->edocked - pb->edocked;
183 static void analyse_em_all(int npdb, t_pdbfile *pdbf[], const char *edocked,
184 const char *efree, const output_env_t oenv)
189 for (bFreeSort = FALSE; (bFreeSort <= TRUE); bFreeSort++)
191 qsort(pdbf, npdb, sizeof(pdbf[0]), pdbf_comp);
192 fp = xvgropen(bFreeSort ? efree : edocked,
193 etitles[bFreeSort], "()", "E (kJ/mol)", oenv);
194 for (i = 0; (i < npdb); i++)
196 fprintf(fp, "%12lf\n", bFreeSort ? pdbf[i]->efree : pdbf[i]->edocked);
202 static void clust_stat(FILE *fp, int start, int end, t_pdbfile *pdbf[])
208 ed = gmx_stats_init();
209 ef = gmx_stats_init();
210 for (i = start; (i < end); i++)
212 gmx_stats_add_point(ed, i-start, pdbf[i]->edocked, 0, 0);
213 gmx_stats_add_point(ef, i-start, pdbf[i]->efree, 0, 0);
215 gmx_stats_get_ase(ed, &aver, &sigma, NULL);
216 fprintf(fp, " <%12s> = %8.3f (+/- %6.3f)\n", etitles[FALSE], aver, sigma);
217 gmx_stats_get_ase(ef, &aver, &sigma, NULL);
218 fprintf(fp, " <%12s> = %8.3f (+/- %6.3f)\n", etitles[TRUE], aver, sigma);
225 static real rmsd_dist(t_pdbfile *pa, t_pdbfile *pb, gmx_bool bRMSD)
234 for (i = 0; (i < pa->atoms.nr); i++)
236 rvec_sub(pa->x[i], pb->x[i], dx);
237 rmsd += iprod(dx, dx);
239 rmsd = sqrt(rmsd/pa->atoms.nr);
246 for (i = 0; (i < pa->atoms.nr); i++)
248 rvec_inc(acm, pa->x[i]);
249 rvec_inc(bcm, pb->x[i]);
251 rvec_sub(acm, bcm, dx);
252 for (i = 0; (i < DIM); i++)
254 dx[i] /= pa->atoms.nr;
261 static void line(FILE *fp)
263 fprintf(fp, " - - - - - - - - - -\n");
266 static void cluster_em_all(FILE *fp, int npdb, t_pdbfile *pdbf[],
267 gmx_bool bFree, gmx_bool bRMSD, real cutoff)
274 qsort(pdbf, npdb, sizeof(pdbf[0]), pdbf_comp);
276 fprintf(fp, "Statistics over all structures:\n");
277 clust_stat(fp, 0, npdb, pdbf);
280 /* Index to first structure in a cluster */
284 for (i = 1; (i < npdb); i++)
286 for (j = 0; (j < ncluster); j++)
288 rmsd = rmsd_dist(pdbf[cndx[j]], pdbf[i], bRMSD);
291 /* Structure i is in cluster j */
292 pdbf[i]->cluster_id = pdbf[cndx[j]]->cluster_id;
298 /* New cluster! Cool! */
300 pdbf[i]->cluster_id = ncluster;
304 cndx[ncluster] = npdb;
305 qsort(pdbf, npdb, sizeof(pdbf[0]), pdbf_comp);
309 for (i = 1; (i < npdb); i++)
311 if (pdbf[i]->cluster_id != pdbf[i-1]->cluster_id)
319 gmx_fatal(FARGS, "Consistency error: j = %d, ncluster = %d", j, ncluster);
322 fprintf(fp, "I found %d clusters based on %s and %s with a %.3f nm cut-off\n",
323 ncluster, etitles[bFree], bRMSD ? "RMSD" : "distance", cutoff);
325 for (j = 0; (j < ncluster); j++)
327 fprintf(fp, "Cluster: %3d %s: %10.5f kJ/mol %3d elements\n",
329 bFree ? pdbf[cndx[j]]->efree : pdbf[cndx[j]]->edocked,
331 clust_stat(fp, cndx[j], cndx[j+1], pdbf);
332 for (k = cndx[j]; (k < cndx[j+1]); k++)
334 fprintf(fp, " %3d", pdbf[k]->index);
342 int gmx_anadock(int argc, char *argv[])
344 const char *desc[] = {
345 "[THISMODULE] analyses the results of an Autodock run and clusters the",
346 "structures together, based on distance or RMSD. The docked energy",
347 "and free energy estimates are analysed, and for each cluster the",
348 "energy statistics are printed.[PAR]",
349 "An alternative approach to this is to cluster the structures first",
350 "using [gmx-cluster] and then sort the clusters on either lowest",
351 "energy or average energy."
354 { efPDB, "-f", NULL, ffREAD },
355 { efXVG, "-od", "edocked", ffWRITE },
356 { efXVG, "-of", "efree", ffWRITE },
357 { efLOG, "-g", "anadock", ffWRITE }
360 #define NFILE asize(fnm)
361 static gmx_bool bFree = FALSE, bRMS = TRUE;
362 static real cutoff = 0.2;
364 { "-free", FALSE, etBOOL, {&bFree},
365 "Use Free energy estimate from autodock for sorting the classes" },
366 { "-rms", FALSE, etBOOL, {&bRMS},
367 "Cluster on RMS or distance" },
368 { "-cutoff", FALSE, etREAL, {&cutoff},
369 "Maximum RMSD/distance for belonging to the same cluster" }
371 #define NPA asize(pa)
374 t_pdbfile **pdbf = NULL;
377 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, NPA, pa, asize(desc), desc, 0,
383 fp = ffopen(opt2fn("-g", NFILE, fnm), "w");
384 please_cite(stdout, "Hetenyi2002b");
385 please_cite(fp, "Hetenyi2002b");
387 pdbf = read_em_all(opt2fn("-f", NFILE, fnm), &npdbf);
389 analyse_em_all(npdbf, pdbf, opt2fn("-od", NFILE, fnm), opt2fn("-of", NFILE, fnm),
392 cluster_em_all(fp, npdbf, pdbf, bFree, bRMS, cutoff);