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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/fileio/xvgr.h"
46 #include "gromacs/gmxana/gmx_ana.h"
47 #include "gromacs/legacyheaders/copyrite.h"
48 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/legacyheaders/typedefs.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/statistics/statistics.h"
52 #include "gromacs/utility/cstringutil.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/futil.h"
55 #include "gromacs/utility/smalloc.h"
57 static const char *etitles[] = { "E-docked", "Free Energy" };
61 int index, cluster_id;
68 static t_pdbfile *read_pdbf(const char *fn)
77 get_stx_coordnum (fn, &natoms);
78 init_t_atoms(&(pdbf->atoms), natoms, FALSE);
79 snew(pdbf->x, natoms);
80 read_stx_conf(fn, buf, &pdbf->atoms, pdbf->x, NULL, &pdbf->ePBC, pdbf->box);
81 fp = gmx_ffopen(fn, "r");
84 ptr = fgets2(buf, 255, fp);
87 if (std::strstr(buf, "Intermolecular") != NULL)
89 ptr = std::strchr(buf, '=');
90 sscanf(ptr+1, "%lf", &e);
93 else if (std::strstr(buf, "Estimated Free") != NULL)
95 ptr = std::strchr(buf, '=');
96 sscanf(ptr+1, "%lf", &e);
107 static t_pdbfile **read_em_all(const char *fn, int *npdbf)
109 t_pdbfile **pdbf = 0;
111 char buf[256], name[256];
114 std::strcpy(buf, fn);
115 buf[std::strlen(buf)-4] = '\0';
121 sprintf(name, "%s_%d.pdb", buf, i+1);
122 if ((bExist = gmx_fexist(name)) == TRUE)
124 pdbf[i] = read_pdbf(name);
125 pdbf[i]->index = i+1;
130 srenew(pdbf, maxpdbf);
138 printf("Found %d pdb files\n", i);
143 static gmx_bool bFreeSort = FALSE;
145 static int pdbf_comp(const void *a, const void *b)
151 pa = *(t_pdbfile **)a;
152 pb = *(t_pdbfile **)b;
154 dc = pa->cluster_id - pb->cluster_id;
160 x = pa->efree - pb->efree;
164 x = pa->edocked - pb->edocked;
186 static void analyse_em_all(int npdb, t_pdbfile *pdbf[], const char *edocked,
187 const char *efree, const output_env_t oenv)
192 for (bFreeSort = FALSE; (bFreeSort <= TRUE); bFreeSort++)
194 qsort(pdbf, npdb, sizeof(pdbf[0]), pdbf_comp);
195 fp = xvgropen(bFreeSort ? efree : edocked,
196 etitles[bFreeSort], "()", "E (kJ/mol)", oenv);
197 for (i = 0; (i < npdb); i++)
199 fprintf(fp, "%12lf\n", bFreeSort ? pdbf[i]->efree : pdbf[i]->edocked);
205 static void clust_stat(FILE *fp, int start, int end, t_pdbfile *pdbf[])
211 ed = gmx_stats_init();
212 ef = gmx_stats_init();
213 for (i = start; (i < end); i++)
215 gmx_stats_add_point(ed, i-start, pdbf[i]->edocked, 0, 0);
216 gmx_stats_add_point(ef, i-start, pdbf[i]->efree, 0, 0);
218 gmx_stats_get_ase(ed, &aver, &sigma, NULL);
219 fprintf(fp, " <%12s> = %8.3f (+/- %6.3f)\n", etitles[FALSE], aver, sigma);
220 gmx_stats_get_ase(ef, &aver, &sigma, NULL);
221 fprintf(fp, " <%12s> = %8.3f (+/- %6.3f)\n", etitles[TRUE], aver, sigma);
228 static real rmsd_dist(t_pdbfile *pa, t_pdbfile *pb, gmx_bool bRMSD)
237 for (i = 0; (i < pa->atoms.nr); i++)
239 rvec_sub(pa->x[i], pb->x[i], dx);
240 rmsd += iprod(dx, dx);
242 rmsd = std::sqrt(rmsd/pa->atoms.nr);
248 for (i = 0; (i < pa->atoms.nr); i++)
250 rvec_inc(acm, pa->x[i]);
251 rvec_inc(bcm, pb->x[i]);
253 rvec_sub(acm, bcm, dx);
254 for (i = 0; (i < DIM); i++)
256 dx[i] /= pa->atoms.nr;
263 static void line(FILE *fp)
265 fprintf(fp, " - - - - - - - - - -\n");
268 static void cluster_em_all(FILE *fp, int npdb, t_pdbfile *pdbf[],
269 gmx_bool bFree, gmx_bool bRMSD, real cutoff)
276 qsort(pdbf, npdb, sizeof(pdbf[0]), pdbf_comp);
278 fprintf(fp, "Statistics over all structures:\n");
279 clust_stat(fp, 0, npdb, pdbf);
282 /* Index to first structure in a cluster */
286 for (i = 1; (i < npdb); i++)
288 for (j = 0; (j < ncluster); j++)
290 rmsd = rmsd_dist(pdbf[cndx[j]], pdbf[i], bRMSD);
293 /* Structure i is in cluster j */
294 pdbf[i]->cluster_id = pdbf[cndx[j]]->cluster_id;
300 /* New cluster! Cool! */
302 pdbf[i]->cluster_id = ncluster;
306 cndx[ncluster] = npdb;
307 qsort(pdbf, npdb, sizeof(pdbf[0]), pdbf_comp);
311 for (i = 1; (i < npdb); i++)
313 if (pdbf[i]->cluster_id != pdbf[i-1]->cluster_id)
321 gmx_fatal(FARGS, "Consistency error: j = %d, ncluster = %d", j, ncluster);
324 fprintf(fp, "I found %d clusters based on %s and %s with a %.3f nm cut-off\n",
325 ncluster, etitles[bFree], bRMSD ? "RMSD" : "distance", cutoff);
327 for (j = 0; (j < ncluster); j++)
329 fprintf(fp, "Cluster: %3d %s: %10.5f kJ/mol %3d elements\n",
331 bFree ? pdbf[cndx[j]]->efree : pdbf[cndx[j]]->edocked,
333 clust_stat(fp, cndx[j], cndx[j+1], pdbf);
334 for (k = cndx[j]; (k < cndx[j+1]); k++)
336 fprintf(fp, " %3d", pdbf[k]->index);
344 int gmx_anadock(int argc, char *argv[])
346 const char *desc[] = {
347 "[THISMODULE] analyses the results of an Autodock run and clusters the",
348 "structures together, based on distance or RMSD. The docked energy",
349 "and free energy estimates are analysed, and for each cluster the",
350 "energy statistics are printed.[PAR]",
351 "An alternative approach to this is to cluster the structures first",
352 "using [gmx-cluster] and then sort the clusters on either lowest",
353 "energy or average energy."
356 { efPDB, "-f", NULL, ffREAD },
357 { efXVG, "-od", "edocked", ffWRITE },
358 { efXVG, "-of", "efree", ffWRITE },
359 { efLOG, "-g", "anadock", ffWRITE }
362 #define NFILE asize(fnm)
363 static gmx_bool bFree = FALSE, bRMS = TRUE;
364 static real cutoff = 0.2;
366 { "-free", FALSE, etBOOL, {&bFree},
367 "Use Free energy estimate from autodock for sorting the classes" },
368 { "-rms", FALSE, etBOOL, {&bRMS},
369 "Cluster on RMS or distance" },
370 { "-cutoff", FALSE, etREAL, {&cutoff},
371 "Maximum RMSD/distance for belonging to the same cluster" }
373 #define NPA asize(pa)
376 t_pdbfile **pdbf = NULL;
379 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, NPA, pa, asize(desc), desc, 0,
385 fp = gmx_ffopen(opt2fn("-g", NFILE, fnm), "w");
386 please_cite(stdout, "Hetenyi2002b");
387 please_cite(fp, "Hetenyi2002b");
389 pdbf = read_em_all(opt2fn("-f", NFILE, fnm), &npdbf);
391 analyse_em_all(npdbf, pdbf, opt2fn("-od", NFILE, fnm), opt2fn("-of", NFILE, fnm),
394 cluster_em_all(fp, npdbf, pdbf, bFree, bRMS, cutoff);