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45 #include "gromacs/commandline/pargs.h"
46 #include "gromacs/commandline/viewit.h"
47 #include "gromacs/fileio/confio.h"
48 #include "gromacs/fileio/matio.h"
49 #include "gromacs/fileio/trxio.h"
50 #include "gromacs/fileio/xvgr.h"
51 #include "gromacs/gmxana/gmx_ana.h"
52 #include "gromacs/math/functions.h"
53 #include "gromacs/math/vec.h"
54 #include "gromacs/mdtypes/md_enums.h"
55 #include "gromacs/pbcutil/pbc.h"
56 #include "gromacs/topology/index.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/arraysize.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/utility/smalloc.h"
63 #include "gromacs/utility/strdb.h"
66 static void calc_dist(int nind, const int index[], const rvec x[], PbcType pbcType, matrix box, real** d)
73 set_pbc(&pbc, pbcType, box);
74 for (i = 0; (i < nind - 1); i++)
76 const real* xi = x[index[i]];
77 for (j = i + 1; (j < nind); j++)
79 pbc_dx(&pbc, xi, x[index[j]], dx);
81 d[i][j] = std::sqrt(temp2);
86 static void calc_dist_tot(int nind,
100 real temp, temp2, temp1_3;
104 set_pbc(&pbc, pbcType, box);
105 for (i = 0; (i < nind - 1); i++)
108 for (j = i + 1; (j < nind); j++)
110 pbc_dx(&pbc, xi, x[index[j]], dx);
112 temp = std::sqrt(temp2);
115 dtot2[i][j] += temp2;
118 temp1_3 = 1.0 / (temp * temp2);
119 dtot1_3[i][j] += temp1_3;
120 dtot1_6[i][j] += temp1_3 * temp1_3;
126 static void calc_nmr(int nind, int nframes, real** dtot1_3, real** dtot1_6, real* max1_3, real* max1_6)
129 real temp1_3, temp1_6;
131 for (i = 0; (i < nind - 1); i++)
133 for (j = i + 1; (j < nind); j++)
135 temp1_3 = gmx::invcbrt(dtot1_3[i][j] / static_cast<real>(nframes));
136 temp1_6 = gmx::invsixthroot(dtot1_6[i][j] / static_cast<real>(nframes));
137 if (temp1_3 > *max1_3)
141 if (temp1_6 > *max1_6)
145 dtot1_3[i][j] = temp1_3;
146 dtot1_6[i][j] = temp1_6;
147 dtot1_3[j][i] = temp1_3;
148 dtot1_6[j][i] = temp1_6;
153 static char Hnum[] = "123";
182 static int read_equiv(const char* eq_fn, t_equiv*** equivptr)
185 char line[STRLEN], resname[10], atomname[10], *lp;
186 int neq, na, n, resnr;
189 fp = gmx_ffopen(eq_fn, "r");
192 while (get_a_line(fp, line, STRLEN))
195 /* this is not efficient, but I'm lazy */
196 srenew(equiv, neq + 1);
197 equiv[neq] = nullptr;
199 if (sscanf(lp, "%s %n", atomname, &n) == 1)
203 equiv[neq][0].nname = gmx_strdup(atomname);
204 while (sscanf(lp, "%d %s %s %n", &resnr, resname, atomname, &n) == 3)
206 /* this is not efficient, but I'm lazy (again) */
207 srenew(equiv[neq], na + 1);
208 equiv[neq][na].set = true;
209 equiv[neq][na].rnr = resnr - 1;
210 equiv[neq][na].rname = gmx_strdup(resname);
211 equiv[neq][na].aname = gmx_strdup(atomname);
214 equiv[neq][na].nname = nullptr;
220 /* make empty element as flag for end of array */
221 srenew(equiv[neq], na + 1);
222 equiv[neq][na].set = false;
223 equiv[neq][na].rnr = 0;
224 equiv[neq][na].rname = nullptr;
225 equiv[neq][na].aname = nullptr;
237 static void dump_equiv(FILE* out, int neq, t_equiv** equiv)
241 fprintf(out, "Dumping equivalent list\n");
242 for (i = 0; i < neq; i++)
244 fprintf(out, "%s", equiv[i][0].nname);
245 for (j = 0; equiv[i][j].set; j++)
247 fprintf(out, " %d %s %s", equiv[i][j].rnr, equiv[i][j].rname, equiv[i][j].aname);
254 is_equiv(int neq, t_equiv** equiv, char** nname, int rnr1, char* rname1, char* aname1, int rnr2, char* rname2, char* aname2)
260 /* we can terminate each loop when bFound is true! */
261 for (i = 0; i < neq && !bFound; i++)
263 /* find first atom */
264 for (j = 0; equiv[i][j].set && !bFound; j++)
266 bFound = (equiv[i][j].rnr == rnr1 && std::strcmp(equiv[i][j].rname, rname1) == 0
267 && std::strcmp(equiv[i][j].aname, aname1) == 0);
271 /* find second atom */
273 for (j = 0; equiv[i][j].set && !bFound; j++)
275 bFound = (equiv[i][j].rnr == rnr2 && std::strcmp(equiv[i][j].rname, rname2) == 0
276 && std::strcmp(equiv[i][j].aname, aname2) == 0);
282 *nname = gmx_strdup(equiv[i - 1][0].nname);
288 static int analyze_noe_equivalent(const char* eq_fn,
289 const t_atoms* atoms,
296 int i, j, anmil, anmjl, rnri, rnrj, gi, groupnr, neq;
297 char * anmi, *anmj, **nnm;
298 gmx_bool bMatch, bEquiv;
306 neq = read_equiv(eq_fn, &equiv);
309 dump_equiv(debug, neq, equiv);
319 for (i = 0; i < isize; i++)
321 if (equiv && i < isize - 1)
323 /* check explicit list of equivalent atoms */
327 rnri = atoms->atom[index[i]].resind;
328 rnrj = atoms->atom[index[j]].resind;
329 bEquiv = is_equiv(neq,
333 *atoms->resinfo[rnri].name,
334 *atoms->atomname[index[i]],
336 *atoms->resinfo[rnrj].name,
337 *atoms->atomname[index[j]]);
338 if (nnm[i] && bEquiv)
340 nnm[j] = gmx_strdup(nnm[i]);
344 /* set index for matching atom */
345 noe_index[i] = groupnr;
346 /* skip matching atom */
349 } while (bEquiv && i < isize - 1);
357 /* look for triplets of consecutive atoms with name XX?,
358 X are any number of letters or digits and ? goes from 1 to 3
359 This is supposed to cover all CH3 groups and the like */
360 anmi = *atoms->atomname[index[i]];
361 anmil = std::strlen(anmi);
362 bMatch = i <= isize - 3 && anmi[anmil - 1] == '1';
365 for (j = 1; j < 3; j++)
367 anmj = *atoms->atomname[index[i + j]];
368 anmjl = std::strlen(anmj);
370 && (anmil == anmjl && anmj[anmjl - 1] == Hnum[j]
371 && std::strncmp(anmi, anmj, anmil - 1) == 0);
374 /* set index for this atom */
375 noe_index[i] = groupnr;
378 /* set index for next two matching atoms */
379 for (j = 1; j < 3; j++)
381 noe_index[i + j] = groupnr;
383 /* skip matching atoms */
392 /* make index without looking for equivalent atoms */
393 for (i = 0; i < isize; i++)
399 noe_index[isize] = groupnr;
404 for (i = 0; i < isize; i++)
406 rnri = atoms->atom[index[i]].resind;
409 *atoms->atomname[index[i]],
410 *atoms->resinfo[rnri].name,
412 nnm[i] ? nnm[i] : "");
416 for (i = 0; i < isize; i++)
419 if (!noe_gr[gi].aname)
422 noe_gr[gi].anr = index[i];
425 noe_gr[gi].aname = gmx_strdup(nnm[i]);
429 noe_gr[gi].aname = gmx_strdup(*atoms->atomname[index[i]]);
430 if (noe_index[i] == noe_index[i + 1])
432 noe_gr[gi].aname[std::strlen(noe_gr[gi].aname) - 1] = '*';
435 noe_gr[gi].rnr = atoms->atom[index[i]].resind;
436 noe_gr[gi].rname = gmx_strdup(*atoms->resinfo[noe_gr[gi].rnr].name);
437 /* dump group definitions */
441 "%d %d %d %d %s %s %d\n",
452 for (i = 0; i < isize; i++)
461 /* #define NSCALE 3 */
462 /* static char *noe_scale[NSCALE+1] = { */
463 /* "strong", "medium", "weak", "none" */
467 static char* noe2scale(real r3, real r6, real rmax)
470 static char buf[NSCALE + 1];
472 /* r goes from 0 to rmax
473 NSCALE*r/rmax goes from 0 to NSCALE
474 NSCALE - NSCALE*r/rmax goes from NSCALE to 0 */
475 s3 = NSCALE - std::min(NSCALE, static_cast<int>(NSCALE * r3 / rmax));
476 s6 = NSCALE - std::min(NSCALE, static_cast<int>(NSCALE * r6 / rmax));
478 for (i = 0; i < s3; i++)
491 static void calc_noe(int isize, const int* noe_index, real** dtot1_3, real** dtot1_6, int gnr, t_noe** noe)
495 /* make half matrix of noe-group distances from atom distances */
496 for (i = 0; i < isize; i++)
499 for (j = i; j < isize; j++)
503 noe[gi][gj].i_3 += 1.0 / gmx::power3(dtot1_3[i][j]);
504 noe[gi][gj].i_6 += 1.0 / gmx::power6(dtot1_6[i][j]);
509 for (i = 0; i < gnr; i++)
511 for (j = i + 1; j < gnr; j++)
513 noe[i][j].r_3 = gmx::invcbrt(noe[i][j].i_3 / static_cast<real>(noe[i][j].nr));
514 noe[i][j].r_6 = gmx::invsixthroot(noe[i][j].i_6 / static_cast<real>(noe[i][j].nr));
515 noe[j][i] = noe[i][j];
520 static void write_noe(FILE* fp, int gnr, t_noe** noe, t_noe_gr* noe_gr, real rmax)
523 real r3, r6, min3, min6;
524 char buf[10], b3[10], b6[10];
529 ";%4s %3s %4s %4s%3s %4s %4s %4s %4s%3s %5s %5s %8s %2s %2s %s\n",
546 for (i = 0; i < gnr; i++)
549 for (j = i + 1; j < gnr; j++)
554 min3 = std::min(r3, min3);
555 min6 = std::min(r6, min6);
556 if (r3 < rmax || r6 < rmax)
558 if (grj.rnr == gri.rnr)
560 sprintf(buf, "%2d", grj.anr - gri.anr);
568 sprintf(b3, "%-5.3f", r3);
572 std::strcpy(b3, "-");
576 sprintf(b6, "%-5.3f", r6);
580 std::strcpy(b6, "-");
583 "%4d %4d %4s %4s%3d %4d %4d %4s %4s%3d %5s %5s %8d %2d %2s %s\n",
596 gmx::roundToInt(noe[i][j].i_6),
599 noe2scale(r3, r6, rmax));
603 #define MINI ((i == 3) ? min3 : min6)
604 for (i = 3; i <= 6; i += 3)
609 "NOTE: no 1/r^%d averaged distances found below %g, "
617 fprintf(stdout, "Smallest 1/r^%d averaged distance was %g\n", i, MINI);
623 static void calc_rms(int nind,
635 real mean, mean2, rms, rmsc;
636 /* N.B. dtot and dtot2 contain the total distance and the total squared
637 * distance respectively, BUT they return RMS and the scaled RMS resp.
644 for (i = 0; (i < nind - 1); i++)
646 for (j = i + 1; (j < nind); j++)
648 mean = dtot[i][j] / static_cast<real>(nframes);
649 mean2 = dtot2[i][j] / static_cast<real>(nframes);
650 rms = std::sqrt(std::max(0.0_real, mean2 - mean * mean));
664 meanmat[i][j] = meanmat[j][i] = mean;
665 rmsmat[i][j] = rmsmat[j][i] = rms;
666 rmscmat[i][j] = rmscmat[j][i] = rmsc;
671 static real rms_diff(int natom, real** d, real** d_r)
677 for (i = 0; (i < natom - 1); i++)
679 for (j = i + 1; (j < natom); j++)
681 r = d[i][j] - d_r[i][j];
685 r2 /= gmx::exactDiv(natom * (natom - 1), 2);
687 return std::sqrt(r2);
690 int gmx_rmsdist(int argc, char* argv[])
692 const char* desc[] = {
693 "[THISMODULE] computes the root mean square deviation of atom distances,",
694 "which has the advantage that no fit is needed like in standard RMS",
695 "deviation as computed by [gmx-rms].",
696 "The reference structure is taken from the structure file.",
697 "The RMSD at time t is calculated as the RMS",
698 "of the differences in distance between atom-pairs in the reference",
699 "structure and the structure at time t.[PAR]",
700 "[THISMODULE] can also produce matrices of the rms distances, rms distances",
701 "scaled with the mean distance and the mean distances and matrices with",
702 "NMR averaged distances (1/r^3 and 1/r^6 averaging). Finally, lists",
703 "of atom pairs with 1/r^3 and 1/r^6 averaged distance below the",
704 "maximum distance ([TT]-max[tt], which will default to 0.6 in this case)",
705 "can be generated, by default averaging over equivalent hydrogens",
706 "(all triplets of hydrogens named \\*[123]). Additionally a list of",
707 "equivalent atoms can be supplied ([TT]-equiv[tt]), each line containing",
708 "a set of equivalent atoms specified as residue number and name and",
709 "atom name; e.g.:[PAR]",
710 "[TT]HB* 3 SER HB1 3 SER HB2[tt][PAR]",
711 "Residue and atom names must exactly match those in the structure",
712 "file, including case. Specifying non-sequential atoms is undefined."
728 int * index, *noe_index;
730 real ** d_r, **d, **dtot, **dtot2, **mean, **rms, **rmsc, *resnr;
731 real ** dtot1_3 = nullptr, **dtot1_6 = nullptr;
732 real rmsnow, meanmax, rmsmax, rmscmax;
734 t_noe_gr* noe_gr = nullptr;
735 t_noe** noe = nullptr;
737 gmx_bool bRMS, bScale, bMean, bNOE, bNMR3, bNMR6, bNMR;
739 static int nlevels = 40;
740 static real scalemax = -1.0;
741 static gmx_bool bSumH = TRUE;
742 static gmx_bool bPBC = TRUE;
743 gmx_output_env_t* oenv;
746 { "-nlevels", FALSE, etINT, { &nlevels }, "Discretize RMS in this number of levels" },
747 { "-max", FALSE, etREAL, { &scalemax }, "Maximum level in matrices" },
748 { "-sumh", FALSE, etBOOL, { &bSumH }, "Average distance over equivalent hydrogens" },
753 "Use periodic boundary conditions when computing distances" }
756 { efTRX, "-f", nullptr, ffREAD }, { efTPS, nullptr, nullptr, ffREAD },
757 { efNDX, nullptr, nullptr, ffOPTRD }, { efDAT, "-equiv", "equiv", ffOPTRD },
758 { efXVG, nullptr, "distrmsd", ffWRITE }, { efXPM, "-rms", "rmsdist", ffOPTWR },
759 { efXPM, "-scl", "rmsscale", ffOPTWR }, { efXPM, "-mean", "rmsmean", ffOPTWR },
760 { efXPM, "-nmr3", "nmr3", ffOPTWR }, { efXPM, "-nmr6", "nmr6", ffOPTWR },
761 { efDAT, "-noe", "noe", ffOPTWR },
763 #define NFILE asize(fnm)
765 if (!parse_common_args(
766 &argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
771 bRMS = opt2bSet("-rms", NFILE, fnm);
772 bScale = opt2bSet("-scl", NFILE, fnm);
773 bMean = opt2bSet("-mean", NFILE, fnm);
774 bNOE = opt2bSet("-noe", NFILE, fnm);
775 bNMR3 = opt2bSet("-nmr3", NFILE, fnm);
776 bNMR6 = opt2bSet("-nmr6", NFILE, fnm);
777 bNMR = bNMR3 || bNMR6 || bNOE;
783 if (bNOE && scalemax < 0)
787 "WARNING: using -noe without -max "
788 "makes no sense, setting -max to %g\n\n",
792 /* get topology and index */
793 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &x, nullptr, box, FALSE);
797 pbcType = PbcType::No;
799 atoms = &(top.atoms);
801 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
803 /* initialize arrays */
809 snew(dtot1_3, isize);
810 snew(dtot1_6, isize);
817 for (i = 0; (i < isize); i++)
820 snew(dtot[i], isize);
821 snew(dtot2[i], isize);
824 snew(dtot1_3[i], isize);
825 snew(dtot1_6[i], isize);
827 snew(mean[i], isize);
829 snew(rmsc[i], isize);
835 calc_dist(isize, index, x, pbcType, box, d_r);
838 /*open output files*/
839 fp = xvgropen(ftp2fn(efXVG, NFILE, fnm), "RMS Deviation", "Time (ps)", "RMSD (nm)", oenv);
840 if (output_env_get_print_xvgr_codes(oenv))
842 fprintf(fp, "@ subtitle \"of distances between %s atoms\"\n", grpname);
846 read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
851 calc_dist_tot(isize, index, x, pbcType, box, d, dtot, dtot2, bNMR, dtot1_3, dtot1_6);
853 rmsnow = rms_diff(isize, d, d_r);
854 fprintf(fp, "%g %g\n", t, rmsnow);
856 } while (read_next_x(oenv, status, &t, x, box));
857 fprintf(stderr, "\n");
863 calc_rms(isize, teller, dtot, dtot2, rms, &rmsmax, rmsc, &rmscmax, mean, &meanmax);
864 fprintf(stderr, "rmsmax = %g, rmscmax = %g\n", rmsmax, rmscmax);
868 calc_nmr(isize, teller, dtot1_3, dtot1_6, &max1_3, &max1_6);
882 /* make list of noe atom groups */
883 snew(noe_index, isize + 1);
885 gnr = analyze_noe_equivalent(
886 opt2fn_null("-equiv", NFILE, fnm), atoms, isize, index, bSumH, noe_index, noe_gr);
887 fprintf(stdout, "Found %d non-equivalent atom-groups in %d atoms\n", gnr, isize);
888 /* make half matrix of of noe-group distances from atom distances */
890 for (i = 0; i < gnr; i++)
894 calc_noe(isize, noe_index, dtot1_3, dtot1_6, gnr, noe);
906 write_xpm(opt2FILE("-rms", NFILE, fnm, "w"),
926 write_xpm(opt2FILE("-scl", NFILE, fnm, "w"),
946 write_xpm(opt2FILE("-mean", NFILE, fnm, "w"),
966 write_xpm(opt2FILE("-nmr3", NFILE, fnm, "w"),
968 "1/r^3 averaged distances",
985 write_xpm(opt2FILE("-nmr6", NFILE, fnm, "w"),
987 "1/r^6 averaged distances",
1005 write_noe(opt2FILE("-noe", NFILE, fnm, "w"), gnr, noe, noe_gr, scalemax);
1008 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), nullptr);