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50 #include "gmx_fatal.h"
63 int *res_ndx(t_atoms *atoms)
72 snew(rndx, atoms->nr);
73 r0 = atoms->atom[0].resind;
74 for (i = 0; (i < atoms->nr); i++)
76 rndx[i] = atoms->atom[i].resind-r0;
82 int *res_natm(t_atoms *atoms)
91 snew(natm, atoms->nres);
92 r0 = atoms->atom[0].resind;
94 for (i = 0; (i < atoms->nres); i++)
96 while ((atoms->atom[j].resind)-r0 == i)
106 static void calc_mat(int nres, int natoms, int rndx[],
107 rvec x[], atom_id *index,
108 real trunc, real **mdmat, int **nmat, int ePBC, matrix box)
110 int i, j, resi, resj;
115 set_pbc(&pbc, ePBC, box);
117 for (resi = 0; (resi < nres); resi++)
119 for (resj = 0; (resj < nres); resj++)
121 mdmat[resi][resj] = FARAWAY;
124 for (i = 0; (i < natoms); i++)
127 for (j = i+1; (j < natoms); j++)
130 pbc_dx(&pbc, x[index[i]], x[index[j]], ddx);
137 mdmat[resi][resj] = min(r2, mdmat[resi][resj]);
141 for (resi = 0; (resi < nres); resi++)
143 mdmat[resi][resi] = 0;
144 for (resj = resi+1; (resj < nres); resj++)
146 r = sqrt(mdmat[resi][resj]);
147 mdmat[resi][resj] = r;
148 mdmat[resj][resi] = r;
153 static void tot_nmat(int nres, int natoms, int nframes, int **nmat,
154 int *tot_n, real *mean_n)
158 for (i = 0; (i < nres); i++)
160 for (j = 0; (j < natoms); j++)
165 mean_n[i] += nmat[i][j];
168 mean_n[i] /= nframes;
172 int gmx_mdmat(int argc, char *argv[])
174 const char *desc[] = {
175 "[TT]g_mdmat[tt] makes distance matrices consisting of the smallest distance",
176 "between residue pairs. With [TT]-frames[tt], these distance matrices can be",
177 "stored in order to see differences in tertiary structure as a",
178 "function of time. If you choose your options unwisely, this may generate",
179 "a large output file. By default, only an averaged matrix over the whole",
180 "trajectory is output.",
181 "Also a count of the number of different atomic contacts between",
182 "residues over the whole trajectory can be made.",
183 "The output can be processed with [TT]xpm2ps[tt] to make a PostScript (tm) plot."
185 static real truncate = 1.5;
186 static gmx_bool bAtom = FALSE;
187 static int nlevels = 40;
189 { "-t", FALSE, etREAL, {&truncate},
191 { "-nlevels", FALSE, etINT, {&nlevels},
192 "Discretize distance in this number of levels" }
195 { efTRX, "-f", NULL, ffREAD },
196 { efTPS, NULL, NULL, ffREAD },
197 { efNDX, NULL, NULL, ffOPTRD },
198 { efXPM, "-mean", "dm", ffWRITE },
199 { efXPM, "-frames", "dmf", ffOPTWR },
200 { efXVG, "-no", "num", ffOPTWR },
202 #define NFILE asize(fnm)
204 FILE *out = NULL, *fp;
211 int *rndx, *natm, prevres, newres;
213 int i, j, nres, natoms, nframes, it, trxnat;
216 gmx_bool bCalcN, bFrames;
218 char title[256], label[234];
221 real **mdmat, *resnr, **totmdmat;
222 int **nmat, **totnmat;
227 gmx_rmpbc_t gpbc = NULL;
229 parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_BE_NICE, NFILE, fnm,
230 asize(pa), pa, asize(desc), desc, 0, NULL, &oenv);
232 fprintf(stderr, "Will truncate at %f nm\n", truncate);
233 bCalcN = opt2bSet("-no", NFILE, fnm);
234 bFrames = opt2bSet("-frames", NFILE, fnm);
237 fprintf(stderr, "Will calculate number of different contacts\n");
240 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, &x, NULL, box, FALSE);
242 fprintf(stderr, "Select group for analysis\n");
243 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
246 snew(useatoms.atom, natoms);
247 snew(useatoms.atomname, natoms);
250 snew(useatoms.resinfo, natoms);
252 prevres = top.atoms.atom[index[0]].resind;
254 for (i = 0; (i < isize); i++)
257 useatoms.atomname[i] = top.atoms.atomname[ii];
258 if (top.atoms.atom[ii].resind != prevres)
260 prevres = top.atoms.atom[ii].resind;
262 useatoms.resinfo[i] = top.atoms.resinfo[prevres];
265 fprintf(debug, "New residue: atom %5s %5s %6d, index entry %5d, newres %5d\n",
266 *(top.atoms.resinfo[top.atoms.atom[ii].resind].name),
267 *(top.atoms.atomname[ii]),
271 useatoms.atom[i].resind = newres;
273 useatoms.nres = newres+1;
276 rndx = res_ndx(&(useatoms));
277 natm = res_natm(&(useatoms));
278 nres = useatoms.nres;
279 fprintf(stderr, "There are %d residues with %d atoms\n", nres, natoms);
287 for (i = 0; (i < nres); i++)
289 snew(mdmat[i], nres);
290 snew(nmat[i], natoms);
291 snew(totnmat[i], natoms);
294 snew(totmdmat, nres);
295 for (i = 0; (i < nres); i++)
297 snew(totmdmat[i], nres);
300 trxnat = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
304 rlo.r = 1.0, rlo.g = 1.0, rlo.b = 1.0;
305 rhi.r = 0.0, rhi.g = 0.0, rhi.b = 0.0;
307 gpbc = gmx_rmpbc_init(&top.idef, ePBC, trxnat, box);
311 out = opt2FILE("-frames", NFILE, fnm, "w");
315 gmx_rmpbc(gpbc, trxnat, box, x);
317 calc_mat(nres, natoms, rndx, x, index, truncate, mdmat, nmat, ePBC, box);
318 for (i = 0; (i < nres); i++)
320 for (j = 0; (j < natoms); j++)
328 for (i = 0; (i < nres); i++)
330 for (j = 0; (j < nres); j++)
332 totmdmat[i][j] += mdmat[i][j];
337 sprintf(label, "t=%.0f ps", t);
338 write_xpm(out, 0, label, "Distance (nm)", "Residue Index", "Residue Index",
339 nres, nres, resnr, resnr, mdmat, 0, truncate, rlo, rhi, &nlevels);
342 while (read_next_x(oenv, status, &t, trxnat, x, box));
343 fprintf(stderr, "\n");
345 gmx_rmpbc_done(gpbc);
351 fprintf(stderr, "Processed %d frames\n", nframes);
353 for (i = 0; (i < nres); i++)
355 for (j = 0; (j < nres); j++)
357 totmdmat[i][j] /= nframes;
360 write_xpm(opt2FILE("-mean", NFILE, fnm, "w"), 0, "Mean smallest distance",
361 "Distance (nm)", "Residue Index", "Residue Index",
362 nres, nres, resnr, resnr, totmdmat, 0, truncate, rlo, rhi, &nlevels);
366 tot_nmat(nres, natoms, nframes, totnmat, tot_n, mean_n);
367 fp = xvgropen(ftp2fn(efXVG, NFILE, fnm),
368 "Increase in number of contacts", "Residue", "Ratio", oenv);
369 fprintf(fp, "@ legend on\n");
370 fprintf(fp, "@ legend box on\n");
371 fprintf(fp, "@ legend loctype view\n");
372 fprintf(fp, "@ legend 0.75, 0.8\n");
373 fprintf(fp, "@ legend string 0 \"Total/mean\"\n");
374 fprintf(fp, "@ legend string 1 \"Total\"\n");
375 fprintf(fp, "@ legend string 2 \"Mean\"\n");
376 fprintf(fp, "@ legend string 3 \"# atoms\"\n");
377 fprintf(fp, "@ legend string 4 \"Mean/# atoms\"\n");
378 fprintf(fp, "#%3s %8s %3s %8s %3s %8s\n",
379 "res", "ratio", "tot", "mean", "natm", "mean/atm");
380 for (i = 0; (i < nres); i++)
388 ratio = tot_n[i]/mean_n[i];
390 fprintf(fp, "%3d %8.3f %3d %8.3f %3d %8.3f\n",
391 i+1, ratio, tot_n[i], mean_n[i], natm[i], mean_n[i]/natm[i]);