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46 #include "gromacs/fileio/confio.h"
47 #include "gromacs/fileio/trxio.h"
48 #include "gromacs/fileio/xvgr.h"
49 #include "gromacs/gmxana/angle_correction.h"
50 #include "gromacs/gmxana/gstat.h"
51 #include "gromacs/listed_forces/bonded.h"
52 #include "gromacs/math/functions.h"
53 #include "gromacs/math/units.h"
54 #include "gromacs/math/utilities.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/math/vecdump.h"
57 #include "gromacs/pbcutil/pbc.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/smalloc.h"
61 void print_one(const gmx_output_env_t* oenv,
71 char buf[256], t2[256];
74 sprintf(buf, "%s%s.xvg", base, name);
75 fprintf(stderr, "\rPrinting %s ", buf);
77 sprintf(t2, "%s %s", title, name);
78 fp = xvgropen(buf, t2, "Time (ps)", ylabel, oenv);
79 for (k = 0; (k < nf); k++)
81 fprintf(fp, "%10g %10g\n", time[k], data[k]);
86 static int calc_RBbin(real phi, int gmx_unused multiplicity, real gmx_unused core_frac)
88 /* multiplicity and core_frac NOT used,
89 * just given to enable use of pt-to-fn in caller low_ana_dih_trans*/
90 static const real r30 = M_PI / 6.0;
91 static const real r90 = M_PI / 2.0;
92 static const real r150 = M_PI * 5.0 / 6.0;
94 if ((phi < r30) && (phi > -r30))
98 else if ((phi > -r150) && (phi < -r90))
102 else if ((phi < r150) && (phi > r90))
109 static int calc_Nbin(real phi, int multiplicity, real core_frac)
111 static const real r360 = 360 * gmx::c_deg2Rad;
112 real rot_width, core_width, core_offset, low, hi;
114 /* with multiplicity 3 and core_frac 0.5
115 * 0<g(-)<120, 120<t<240, 240<g(+)<360
116 * 0< bin0 < 30, 30<bin1<90, 90<bin0<150, 150<bin2<210, 210<bin0<270, 270<bin3<330, 330<bin0<360
117 * so with multiplicity 3, bin1 is core g(-), bin2 is core t, bin3 is
118 core g(+), bin0 is between rotamers */
124 rot_width = 360. / multiplicity;
125 core_width = core_frac * rot_width;
126 core_offset = (rot_width - core_width) / 2.0;
127 for (bin = 1; bin <= multiplicity; bin++)
129 low = ((bin - 1) * rot_width) + core_offset;
130 hi = ((bin - 1) * rot_width) + core_offset + core_width;
131 low *= gmx::c_deg2Rad;
132 hi *= gmx::c_deg2Rad;
133 if ((phi > low) && (phi < hi))
141 void ana_dih_trans(const char* fn_trans,
142 const char* fn_histo,
149 const gmx_output_env_t* oenv)
151 /* just a wrapper; declare extra args, then chuck away at end. */
159 snew(multiplicity, nangles);
160 for (k = 0; (k < nangles); k++)
166 TRUE, fn_trans, TRUE, fn_histo, maxchi, dih, nlist, dlist, nframes, nangles, grpname, multiplicity, time, bRb, 0.5, oenv);
171 void low_ana_dih_trans(gmx_bool bTrans,
172 const char* fn_trans,
174 const char* fn_histo,
186 const gmx_output_env_t* oenv)
191 int i, j, k, Dih, ntrans;
192 int cur_bin, new_bin;
195 int (*calc_bin)(real, int, real);
202 /* Assumes the frames are equally spaced in time */
203 dt = (time[nframes - 1] - time[0]) / (nframes - 1);
205 /* Analysis of dihedral transitions */
206 fprintf(stderr, "Now calculating transitions...\n");
210 calc_bin = calc_RBbin;
214 calc_bin = calc_Nbin;
217 for (k = 0; k < NROT; k++)
219 snew(rot_occ[k], nangles);
220 for (i = 0; (i < nangles); i++)
228 /* dih[i][j] is the dihedral angle i in frame j */
230 for (i = 0; (i < nangles); i++)
235 mind = maxd = prev = dih[i][0];
237 cur_bin = calc_bin(dih[i][0], multiplicity[i], core_frac);
238 rot_occ[cur_bin][i]++;
240 for (j = 1; (j < nframes); j++)
242 new_bin = calc_bin(dih[i][j], multiplicity[i], core_frac);
243 rot_occ[new_bin][i]++;
249 else if ((new_bin != 0) && (cur_bin != new_bin))
257 /* why is all this md rubbish periodic? Remove 360 degree periodicity */
258 if ((dih[i][j] - prev) > M_PI)
260 dih[i][j] -= 2 * M_PI;
262 else if ((dih[i][j] - prev) < -M_PI)
264 dih[i][j] += 2 * M_PI;
269 mind = std::min(mind, dih[i][j]);
270 maxd = std::max(maxd, dih[i][j]);
271 if ((maxd - mind) > 2 * M_PI / 3) /* or 120 degrees, assuming */
272 { /* multiplicity 3. Not so general.*/
275 maxd = mind = dih[i][j]; /* get ready for next transition */
280 for (k = 0; k < NROT; k++)
282 rot_occ[k][i] /= nframes;
285 fprintf(stderr, "Total number of transitions: %10d\n", ntrans);
288 ttime = (dt * nframes * nangles) / ntrans;
289 fprintf(stderr, "Time between transitions: %10.3f ps\n", ttime);
292 /* new by grs - copy transitions from tr_h[] to dlist->ntr[]
293 * and rotamer populations from rot_occ to dlist->rot_occ[]
294 * based on fn histogramming in g_chi. diff roles for i and j here */
297 for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
299 for (i = 0; (i < nlist); i++)
301 if (((Dih < edOmega)) || ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i]))))
302 || ((Dih > edOmega) && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1)))
304 /* grs debug printf("Not OK? i %d j %d Dih %d \n", i, j, Dih) ; */
305 dlist[i].ntr[Dih] = tr_h[j];
306 for (k = 0; k < NROT; k++)
308 dlist[i].rot_occ[Dih][k] = rot_occ[k][j];
315 /* end addition by grs */
319 sprintf(title, "Number of transitions: %s", grpname);
320 fp = xvgropen(fn_trans, title, "Time (ps)", "# transitions/timeframe", oenv);
321 for (j = 0; (j < nframes); j++)
323 fprintf(fp, "%10.3f %10d\n", time[j], tr_f[j]);
328 /* Compute histogram from # transitions per dihedral */
330 for (j = 0; (j < nframes); j++)
334 for (i = 0; (i < nangles); i++)
338 for (j = nframes; ((tr_f[j - 1] == 0) && (j > 0)); j--) {}
340 ttime = dt * nframes;
343 sprintf(title, "Transition time: %s", grpname);
344 fp = xvgropen(fn_histo, title, "Time (ps)", "#", oenv);
345 for (i = j - 1; (i > 0); i--)
349 fprintf(fp, "%10.3f %10d\n", ttime / i, tr_f[i]);
357 for (k = 0; k < NROT; k++)
363 void mk_multiplicity_lookup(int* multiplicity, int maxchi, int nlist, t_dlist dlist[], int nangles)
365 /* new by grs - for dihedral j (as in dih[j]) get multiplicity from dlist
366 * and store in multiplicity[j]
373 for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
375 for (i = 0; (i < nlist); i++)
377 std::strncpy(name, dlist[i].name, 3);
379 if (((Dih < edOmega)) || ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i]))))
380 || ((Dih > edOmega) && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1)))
382 /* default - we will correct the rest below */
385 /* make omegas 2fold, though doesn't make much more sense than 3 */
386 if (Dih == edOmega && (has_dihedral(edOmega, &(dlist[i]))))
391 /* dihedrals to aromatic rings, COO, CONH2 or guanidinium are 2fold*/
392 if (Dih > edOmega && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1))
394 if (((std::strstr(name, "PHE") != nullptr) && (Dih == edChi2))
395 || ((std::strstr(name, "TYR") != nullptr) && (Dih == edChi2))
396 || ((std::strstr(name, "PTR") != nullptr) && (Dih == edChi2))
397 || ((std::strstr(name, "TRP") != nullptr) && (Dih == edChi2))
398 || ((std::strstr(name, "HIS") != nullptr) && (Dih == edChi2))
399 || ((std::strstr(name, "GLU") != nullptr) && (Dih == edChi3))
400 || ((std::strstr(name, "ASP") != nullptr) && (Dih == edChi2))
401 || ((std::strstr(name, "GLN") != nullptr) && (Dih == edChi3))
402 || ((std::strstr(name, "ASN") != nullptr) && (Dih == edChi2))
403 || ((std::strstr(name, "ARG") != nullptr) && (Dih == edChi4)))
414 fprintf(stderr, "WARNING: not all dihedrals found in topology (only %d out of %d)!\n", j, nangles);
416 /* Check for remaining dihedrals */
417 for (; (j < nangles); j++)
423 void mk_chi_lookup(int** lookup, int maxchi, int nlist, t_dlist dlist[])
426 /* by grs. should rewrite everything to use this. (but haven't,
427 * and at mmt only used in get_chi_product_traj
428 * returns the dihed number given the residue number (from-0)
429 * and chi (from-0) nr. -1 for chi undefined for that res (eg gly, ala..)*/
434 /* NONCHI points to chi1, therefore we have to start counting there. */
435 for (Dih = NONCHI; (Dih < NONCHI + maxchi); Dih++)
437 for (i = 0; (i < nlist); i++)
440 if (((Dih < edOmega)) || ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i]))))
441 || ((Dih > edOmega) && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1)))
443 /* grs debug printf("Not OK? i %d j %d Dih %d \n", i, j, Dih) ; */
459 void get_chi_product_traj(real** dih,
472 const gmx_output_env_t* oenv)
475 gmx_bool bRotZero, bHaveChi = FALSE;
476 int accum = 0, index, i, j, k, Xi, n, b;
481 char hisfile[256], histitle[256], *namept;
483 int (*calc_bin)(real, int, real);
485 /* Analysis of dihedral transitions */
486 fprintf(stderr, "Now calculating Chi product trajectories...\n");
490 calc_bin = calc_RBbin;
494 calc_bin = calc_Nbin;
497 snew(chi_prtrj, nframes);
499 /* file for info on all residues */
502 fpall = xvgropen(fnall, "Cumulative Rotamers", "Residue", "Probability", oenv);
506 fpall = xvgropen(fnall, "Cumulative Rotamers", "Residue", "# Counts", oenv);
509 for (i = 0; (i < nlist); i++)
512 /* get nbin, the nr. of cumulative rotamers that need to be considered */
514 for (Xi = 0; Xi < maxchi; Xi++)
516 index = lookup[i][Xi]; /* chi_(Xi+1) of res i (-1 if off end) */
519 n = multiplicity[index];
523 nbin += 1; /* for the "zero rotamer", outside the core region */
525 for (j = 0; (j < nframes); j++)
530 index = lookup[i][0]; /* index into dih of chi1 of res i */
538 b = calc_bin(dih[index][j], multiplicity[index], core_frac);
544 for (Xi = 1; Xi < maxchi; Xi++)
546 index = lookup[i][Xi]; /* chi_(Xi+1) of res i (-1 if off end) */
549 n = multiplicity[index];
550 b = calc_bin(dih[index][j], n, core_frac);
551 accum = n * accum + b - 1;
566 chi_prtrj[j] = accum;
567 if (accum + 1 > nbin)
578 /* print cuml rotamer vs time */
579 print_one(oenv, "chiproduct", dlist[i].name, "chi product for", "cumulative rotamer", nframes, time, chi_prtrj);
582 /* make a histogram pf culm. rotamer occupancy too */
583 snew(chi_prhist, nbin);
584 make_histo(nullptr, nframes, chi_prtrj, nbin, chi_prhist, 0, nbin);
587 sprintf(hisfile, "histo-chiprod%s.xvg", dlist[i].name);
588 sprintf(histitle, "cumulative rotamer distribution for %s", dlist[i].name);
589 fprintf(stderr, " and %s ", hisfile);
590 fp = xvgropen(hisfile, histitle, "number", "", oenv);
591 if (output_env_get_print_xvgr_codes(oenv))
593 fprintf(fp, "@ xaxis tick on\n");
594 fprintf(fp, "@ xaxis tick major 1\n");
595 fprintf(fp, "@ type xy\n");
597 for (k = 0; (k < nbin); k++)
601 fprintf(fp, "%5d %10g\n", k, (1.0 * chi_prhist[k]) / nframes);
605 fprintf(fp, "%5d %10d\n", k, chi_prhist[k]);
608 fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
612 /* and finally print out occupancies to a single file */
613 /* get the gmx from-1 res nr by setting a ptr to the number part
614 * of dlist[i].name - potential bug for 4-letter res names... */
615 namept = dlist[i].name + 3;
616 fprintf(fpall, "%5s ", namept);
617 for (k = 0; (k < nbin); k++)
621 fprintf(fpall, " %10g", (1.0 * chi_prhist[k]) / nframes);
625 fprintf(fpall, " %10d", chi_prhist[k]);
628 fprintf(fpall, "\n");
637 fprintf(stderr, "\n");
640 void calc_distribution_props(int nh, const int histo[], real start, int nkkk, t_karplus kkk[], real* S2)
642 real d, dc, ds, c1, c2, tdc, tds;
643 real fac, ang, invth, Jc;
648 gmx_fatal(FARGS, "No points in histogram (%s, %d)", __FILE__, __LINE__);
652 /* Compute normalisation factor */
654 for (j = 0; (j < nh); j++)
660 for (i = 0; (i < nkkk); i++)
667 for (j = 0; (j < nh); j++)
669 d = invth * histo[j];
670 ang = j * fac - start;
673 ds = d * std::sin(ang);
676 for (i = 0; (i < nkkk); i++)
678 c1 = std::cos(ang + kkk[i].offset);
680 Jc = (kkk[i].A * c2 + kkk[i].B * c1 + kkk[i].C);
681 kkk[i].Jc += histo[j] * Jc;
682 kkk[i].Jcsig += histo[j] * gmx::square(Jc);
685 for (i = 0; (i < nkkk); i++)
688 kkk[i].Jcsig = std::sqrt(kkk[i].Jcsig / th - gmx::square(kkk[i].Jc));
690 *S2 = tdc * tdc + tds * tds;
693 static void calc_angles(struct t_pbc* pbc, int n3, int index[], real ang[], rvec x_s[])
699 for (i = ix = 0; (ix < n3); i++, ix += 3)
702 x_s[index[ix]], x_s[index[ix + 1]], x_s[index[ix + 2]], pbc, r_ij, r_kj, &costh, &t1, &t2);
706 fprintf(debug, "Angle[0]=%g, costh=%g, index0 = %d, %d, %d\n", ang[0], costh, index[0], index[1], index[2]);
707 pr_rvec(debug, 0, "rij", r_ij, DIM, TRUE);
708 pr_rvec(debug, 0, "rkj", r_kj, DIM, TRUE);
712 static real calc_fraction(const real angles[], int nangles)
715 real trans = 0, gauche = 0;
718 for (i = 0; i < nangles; i++)
720 angle = angles[i] * gmx::c_rad2Deg;
722 if (angle > 135 && angle < 225)
726 else if ((angle > 270 && angle < 330) || (angle < 90 && angle > 30))
731 if (trans + gauche > 0)
733 return trans / (trans + gauche);
741 static void calc_dihs(struct t_pbc* pbc, int n4, const int index[], real ang[], rvec x_s[])
743 int i, ix, t1, t2, t3;
744 rvec r_ij, r_kj, r_kl, m, n;
747 for (i = ix = 0; (ix < n4); i++, ix += 4)
749 aaa = dih_angle(x_s[index[ix]],
763 ang[i] = aaa; /* not taking into account ryckaert bellemans yet */
767 void make_histo(FILE* log, int ndata, real data[], int npoints, int histo[], real minx, real maxx)
774 minx = maxx = data[0];
775 for (i = 1; (i < ndata); i++)
777 minx = std::min(minx, data[i]);
778 maxx = std::max(maxx, data[i]);
780 fprintf(log, "Min data: %10g Max data: %10g\n", minx, maxx);
782 dx = npoints / (maxx - minx);
785 fprintf(debug, "Histogramming: ndata=%d, nhisto=%d, minx=%g,maxx=%g,dx=%g\n", ndata, npoints, minx, maxx, dx);
787 for (i = 0; (i < ndata); i++)
789 ind = static_cast<int>((data[i] - minx) * dx);
790 if ((ind >= 0) && (ind < npoints))
796 fprintf(log, "index = %d, data[%d] = %g\n", ind, i, data[i]);
801 void normalize_histo(int npoints, const int histo[], real dx, real normhisto[])
807 for (i = 0; (i < npoints); i++)
813 fprintf(stderr, "Empty histogram!\n");
817 for (i = 0; (i < npoints); i++)
819 normhisto[i] = fac * histo[i];
823 void read_ang_dih(const char* trj_fn,
837 const gmx_output_env_t* oenv)
841 int i, angind, total, teller;
842 int nangles, n_alloc;
843 real t, fraction, pifac, angle;
848 #define prev (1 - cur)
851 read_first_x(oenv, &status, trj_fn, &t, &x, box);
863 snew(angles[cur], nangles);
864 snew(angles[prev], nangles);
866 /* Start the loop over frames */
871 *trans_frac = nullptr;
872 *aver_angle = nullptr;
876 if (teller >= n_alloc)
881 for (i = 0; (i < nangles); i++)
883 srenew(dih[i], n_alloc);
886 srenew(*time, n_alloc);
887 srenew(*trans_frac, n_alloc);
888 srenew(*aver_angle, n_alloc);
895 set_pbc(pbc, PbcType::Unset, box);
900 calc_angles(pbc, isize, index, angles[cur], x);
904 calc_dihs(pbc, isize, index, angles[cur], x);
907 fraction = calc_fraction(angles[cur], nangles);
908 (*trans_frac)[teller] = fraction;
910 /* Change Ryckaert-Bellemans dihedrals to polymer convention
911 * Modified 990913 by Erik:
912 * We actually shouldn't change the convention, since it's
913 * calculated from polymer above, but we change the intervall
914 * from [-180,180] to [0,360].
918 for (i = 0; (i < nangles); i++)
920 if (angles[cur][i] <= 0.0)
922 angles[cur][i] += 2 * M_PI;
927 /* Periodicity in dihedral space... */
930 for (i = 0; (i < nangles); i++)
932 real dd = angles[cur][i];
933 angles[cur][i] = std::atan2(std::sin(dd), std::cos(dd));
940 for (i = 0; (i < nangles); i++)
942 while (angles[cur][i] <= angles[prev][i] - M_PI)
944 angles[cur][i] += 2 * M_PI;
946 while (angles[cur][i] > angles[prev][i] + M_PI)
948 angles[cur][i] -= 2 * M_PI;
957 for (i = 0; (i < nangles); i++)
959 if (!bAngles && i > 0)
961 real diffa = angles[cur][i] - angles[cur][i - 1];
962 diffa = correctRadianAngleRange(diffa);
963 angles[cur][i] = angles[cur][i - 1] + diffa;
966 aa = aa + angles[cur][i];
968 /* angle in rad / 2Pi * max determines bin. bins go from 0 to maxangstat,
969 even though scale goes from -pi to pi (dihedral) or -pi/2 to pi/2
970 (angle) Basically: translate the x-axis by Pi. Translate it back by
974 angle = angles[cur][i];
977 angle = correctRadianAngleRange(angle);
981 /* Update the distribution histogram */
982 angind = gmx::roundToInt((angle * maxangstat) / pifac);
983 if (angind == maxangstat)
987 if ((angind < 0) || (angind >= maxangstat))
989 /* this will never happen */
990 gmx_fatal(FARGS, "angle (%f) index out of range (0..%d) : %d\n", angle, maxangstat, angind);
994 if (angind == maxangstat)
996 fprintf(stderr, "angle %d fr %d = %g\n", i, cur, angle);
1002 /* average over all angles */
1003 aa = correctRadianAngleRange(aa / nangles);
1004 (*aver_angle)[teller] = (aa);
1006 /* this copies all current dih. angles to dih[i], teller is frame */
1009 for (i = 0; i < nangles; i++)
1013 dih[i][teller] = correctRadianAngleRange(angles[cur][i]);
1017 dih[i][teller] = angles[cur][i];
1025 /* Increment loop counter */
1027 } while (read_next_x(oenv, status, &t, x, box));
1032 sfree(angles[prev]);