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44 #include "gromacs/commandline/filenm.h"
45 #include "gromacs/commandline/pargs.h"
46 #include "gromacs/fileio/confio.h"
47 #include "gromacs/fileio/matio.h"
48 #include "gromacs/fileio/trxio.h"
49 #include "gromacs/fileio/xvgr.h"
50 #include "gromacs/gmxana/gmx_ana.h"
51 #include "gromacs/math/functions.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/pbcutil/rmpbc.h"
55 #include "gromacs/topology/index.h"
56 #include "gromacs/topology/topology.h"
57 #include "gromacs/utility/arraysize.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/futil.h"
61 #include "gromacs/utility/smalloc.h"
66 static int* res_ndx(t_atoms* atoms)
75 snew(rndx, atoms->nr);
76 r0 = atoms->atom[0].resind;
77 for (i = 0; (i < atoms->nr); i++)
79 rndx[i] = atoms->atom[i].resind - r0;
85 static int* res_natm(t_atoms* atoms)
94 snew(natm, atoms->nres);
95 r0 = atoms->atom[0].resind;
97 for (i = 0; (i < atoms->nres); i++)
99 while ((atoms->atom[j].resind) - r0 == i)
109 static void calc_mat(int nres,
120 int i, j, resi, resj;
125 set_pbc(&pbc, ePBC, box);
126 trunc2 = gmx::square(trunc);
127 for (resi = 0; (resi < nres); resi++)
129 for (resj = 0; (resj < nres); resj++)
131 mdmat[resi][resj] = FARAWAY;
134 for (i = 0; (i < natoms); i++)
137 for (j = i + 1; (j < natoms); j++)
140 pbc_dx(&pbc, x[index[i]], x[index[j]], ddx);
147 mdmat[resi][resj] = std::min(r2, mdmat[resi][resj]);
151 for (resi = 0; (resi < nres); resi++)
153 mdmat[resi][resi] = 0;
154 for (resj = resi + 1; (resj < nres); resj++)
156 r = std::sqrt(mdmat[resi][resj]);
157 mdmat[resi][resj] = r;
158 mdmat[resj][resi] = r;
163 static void tot_nmat(int nres, int natoms, int nframes, int** nmat, int* tot_n, real* mean_n)
167 for (i = 0; (i < nres); i++)
169 for (j = 0; (j < natoms); j++)
174 mean_n[i] += nmat[i][j];
177 mean_n[i] /= nframes;
181 int gmx_mdmat(int argc, char* argv[])
183 const char* desc[] = {
184 "[THISMODULE] makes distance matrices consisting of the smallest distance",
185 "between residue pairs. With [TT]-frames[tt], these distance matrices can be",
186 "stored in order to see differences in tertiary structure as a",
187 "function of time. If you choose your options unwisely, this may generate",
188 "a large output file. By default, only an averaged matrix over the whole",
189 "trajectory is output.",
190 "Also a count of the number of different atomic contacts between",
191 "residues over the whole trajectory can be made.",
192 "The output can be processed with [gmx-xpm2ps] to make a PostScript (tm) plot."
194 static real truncate = 1.5;
195 static int nlevels = 40;
197 { "-t", FALSE, etREAL, { &truncate }, "trunc distance" },
198 { "-nlevels", FALSE, etINT, { &nlevels }, "Discretize distance in this number of levels" }
201 { efTRX, "-f", nullptr, ffREAD }, { efTPS, nullptr, nullptr, ffREAD },
202 { efNDX, nullptr, nullptr, ffOPTRD }, { efXPM, "-mean", "dm", ffWRITE },
203 { efXPM, "-frames", "dmf", ffOPTWR }, { efXVG, "-no", "num", ffOPTWR },
205 #define NFILE asize(fnm)
207 FILE * out = nullptr, *fp;
214 int * rndx, *natm, prevres, newres;
216 int i, j, nres, natoms, nframes, trxnat;
218 gmx_bool bCalcN, bFrames;
223 real ** mdmat, *resnr, **totmdmat;
224 int ** nmat, **totnmat;
227 matrix box = { { 0 } };
228 gmx_output_env_t* oenv;
229 gmx_rmpbc_t gpbc = nullptr;
231 if (!parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc,
237 fprintf(stderr, "Will truncate at %f nm\n", truncate);
238 bCalcN = opt2bSet("-no", NFILE, fnm);
239 bFrames = opt2bSet("-frames", NFILE, fnm);
242 fprintf(stderr, "Will calculate number of different contacts\n");
245 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &x, nullptr, box, FALSE);
247 fprintf(stderr, "Select group for analysis\n");
248 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
251 snew(useatoms.atom, natoms);
252 snew(useatoms.atomname, natoms);
255 snew(useatoms.resinfo, natoms);
257 prevres = top.atoms.atom[index[0]].resind;
259 for (i = 0; (i < isize); i++)
262 useatoms.atomname[i] = top.atoms.atomname[ii];
263 if (top.atoms.atom[ii].resind != prevres)
265 prevres = top.atoms.atom[ii].resind;
267 useatoms.resinfo[i] = top.atoms.resinfo[prevres];
270 fprintf(debug, "New residue: atom %5s %5s %6d, index entry %5d, newres %5d\n",
271 *(top.atoms.resinfo[top.atoms.atom[ii].resind].name),
272 *(top.atoms.atomname[ii]), ii, i, newres);
275 useatoms.atom[i].resind = newres;
277 useatoms.nres = newres + 1;
280 rndx = res_ndx(&(useatoms));
281 natm = res_natm(&(useatoms));
282 nres = useatoms.nres;
283 fprintf(stderr, "There are %d residues with %d atoms\n", nres, natoms);
291 for (i = 0; (i < nres); i++)
293 snew(mdmat[i], nres);
294 snew(nmat[i], natoms);
295 snew(totnmat[i], natoms);
298 snew(totmdmat, nres);
299 for (i = 0; (i < nres); i++)
301 snew(totmdmat[i], nres);
304 trxnat = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
315 gpbc = gmx_rmpbc_init(&top.idef, ePBC, trxnat);
319 out = opt2FILE("-frames", NFILE, fnm, "w");
323 gmx_rmpbc(gpbc, trxnat, box, x);
325 calc_mat(nres, natoms, rndx, x, index, truncate, mdmat, nmat, ePBC, box);
326 for (i = 0; (i < nres); i++)
328 for (j = 0; (j < natoms); j++)
336 for (i = 0; (i < nres); i++)
338 for (j = 0; (j < nres); j++)
340 totmdmat[i][j] += mdmat[i][j];
345 sprintf(label, "t=%.0f ps", t);
346 write_xpm(out, 0, label, "Distance (nm)", "Residue Index", "Residue Index", nres, nres,
347 resnr, resnr, mdmat, 0, truncate, rlo, rhi, &nlevels);
349 } while (read_next_x(oenv, status, &t, x, box));
350 fprintf(stderr, "\n");
352 gmx_rmpbc_done(gpbc);
358 fprintf(stderr, "Processed %d frames\n", nframes);
360 for (i = 0; (i < nres); i++)
362 for (j = 0; (j < nres); j++)
364 totmdmat[i][j] /= nframes;
367 write_xpm(opt2FILE("-mean", NFILE, fnm, "w"), 0, "Mean smallest distance", "Distance (nm)",
368 "Residue Index", "Residue Index", nres, nres, resnr, resnr, totmdmat, 0, truncate,
376 for (i = 0; i < 5; i++)
378 snew(legend[i], STRLEN);
380 tot_nmat(nres, natoms, nframes, totnmat, tot_n, mean_n);
381 fp = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Increase in number of contacts", "Residue",
383 sprintf(legend[0], "Total/mean");
384 sprintf(legend[1], "Total");
385 sprintf(legend[2], "Mean");
386 sprintf(legend[3], "# atoms");
387 sprintf(legend[4], "Mean/# atoms");
388 xvgr_legend(fp, 5, legend, oenv);
389 for (i = 0; (i < nres); i++)
397 ratio = tot_n[i] / mean_n[i];
399 fprintf(fp, "%3d %8.3f %3d %8.3f %3d %8.3f\n", i + 1, ratio, tot_n[i], mean_n[i],
400 natm[i], mean_n[i] / natm[i]);