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44 #include "gromacs/utility/smalloc.h"
45 #include "gromacs/legacyheaders/macros.h"
46 #include "gromacs/legacyheaders/typedefs.h"
47 #include "gromacs/fileio/xvgr.h"
48 #include "gromacs/legacyheaders/copyrite.h"
49 #include "gromacs/commandline/pargs.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/topology/index.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/futil.h"
55 #include "gromacs/pbcutil/rmpbc.h"
56 #include "gromacs/fileio/matio.h"
57 #include "gromacs/fileio/tpxio.h"
58 #include "gromacs/fileio/trxio.h"
60 #include "gromacs/legacyheaders/viewit.h"
63 #include "gromacs/math/do_fit.h"
65 static void norm_princ(t_atoms *atoms, int isize, atom_id *index, int natoms,
71 /* equalize principal components: */
72 /* orient principal axes, get principal components */
73 orient_princ(atoms, isize, index, natoms, x, NULL, princ);
75 /* calc our own principal components */
77 for (m = 0; m < DIM; m++)
79 for (i = 0; i < isize; i++)
81 vec[m] += sqr(x[index[i]][m]);
83 vec[m] = sqrt(vec[m] / isize);
84 /* calculate scaling constants */
85 vec[m] = 1 / (sqrt(3) * vec[m]);
88 /* scale coordinates */
89 for (i = 0; i < natoms; i++)
91 for (m = 0; m < DIM; m++)
98 int gmx_rms(int argc, char *argv[])
102 "[THISMODULE] compares two structures by computing the root mean square",
103 "deviation (RMSD), the size-independent [GRK]rho[grk] similarity parameter",
104 "([TT]rho[tt]) or the scaled [GRK]rho[grk] ([TT]rhosc[tt]), ",
105 "see Maiorov & Crippen, Proteins [BB]22[bb], 273 (1995).",
106 "This is selected by [TT]-what[tt].[PAR]"
108 "Each structure from a trajectory ([TT]-f[tt]) is compared to a",
109 "reference structure. The reference structure",
110 "is taken from the structure file ([TT]-s[tt]).[PAR]",
112 "With option [TT]-mir[tt] also a comparison with the mirror image of",
113 "the reference structure is calculated.",
114 "This is useful as a reference for 'significant' values, see",
115 "Maiorov & Crippen, Proteins [BB]22[bb], 273 (1995).[PAR]",
117 "Option [TT]-prev[tt] produces the comparison with a previous frame",
118 "the specified number of frames ago.[PAR]",
120 "Option [TT]-m[tt] produces a matrix in [TT].xpm[tt] format of",
121 "comparison values of each structure in the trajectory with respect to",
122 "each other structure. This file can be visualized with for instance",
123 "[TT]xv[tt] and can be converted to postscript with [gmx-xpm2ps].[PAR]",
125 "Option [TT]-fit[tt] controls the least-squares fitting of",
126 "the structures on top of each other: complete fit (rotation and",
127 "translation), translation only, or no fitting at all.[PAR]",
129 "Option [TT]-mw[tt] controls whether mass weighting is done or not.",
130 "If you select the option (default) and ",
131 "supply a valid [TT].tpr[tt] file masses will be taken from there, ",
132 "otherwise the masses will be deduced from the [TT]atommass.dat[tt] file in",
133 "[TT]GMXLIB[tt]. This is fine for proteins, but not",
134 "necessarily for other molecules. A default mass of 12.011 amu (carbon)",
135 "is assigned to unknown atoms. You can check whether this happend by",
136 "turning on the [TT]-debug[tt] flag and inspecting the log file.[PAR]",
138 "With [TT]-f2[tt], the 'other structures' are taken from a second",
139 "trajectory, this generates a comparison matrix of one trajectory",
140 "versus the other.[PAR]",
142 "Option [TT]-bin[tt] does a binary dump of the comparison matrix.[PAR]",
144 "Option [TT]-bm[tt] produces a matrix of average bond angle deviations",
145 "analogously to the [TT]-m[tt] option. Only bonds between atoms in the",
146 "comparison group are considered."
148 static gmx_bool bPBC = TRUE, bFitAll = TRUE, bSplit = FALSE;
149 static gmx_bool bDeltaLog = FALSE;
150 static int prev = 0, freq = 1, freq2 = 1, nlevels = 80, avl = 0;
151 static real rmsd_user_max = -1, rmsd_user_min = -1, bond_user_max = -1,
152 bond_user_min = -1, delta_maxy = 0.0;
153 /* strings and things for selecting difference method */
156 ewSel, ewRMSD, ewRho, ewRhoSc, ewNR
159 const char *what[ewNR + 1] =
160 { NULL, "rmsd", "rho", "rhosc", NULL };
161 const char *whatname[ewNR] =
162 { NULL, "RMSD", "Rho", "Rho sc" };
163 const char *whatlabel[ewNR] =
164 { NULL, "RMSD (nm)", "Rho", "Rho sc" };
165 const char *whatxvgname[ewNR] =
166 { NULL, "RMSD", "\\8r\\4", "\\8r\\4\\ssc\\N" };
167 const char *whatxvglabel[ewNR] =
168 { NULL, "RMSD (nm)", "\\8r\\4", "\\8r\\4\\ssc\\N" };
169 /* strings and things for fitting methods */
172 efSel, efFit, efReset, efNone, efNR
175 const char *fit[efNR + 1] =
176 { NULL, "rot+trans", "translation", "none", NULL };
177 const char *fitgraphlabel[efNR + 1] =
178 { NULL, "lsq fit", "translational fit", "no fit" };
180 static gmx_bool bMassWeighted = TRUE;
183 { "-what", FALSE, etENUM,
184 { what }, "Structural difference measure" },
185 { "-pbc", FALSE, etBOOL,
186 { &bPBC }, "PBC check" },
187 { "-fit", FALSE, etENUM,
188 { fit }, "Fit to reference structure" },
189 { "-prev", FALSE, etINT,
190 { &prev }, "Compare with previous frame" },
191 { "-split", FALSE, etBOOL,
192 { &bSplit }, "Split graph where time is zero" },
193 { "-fitall", FALSE, etBOOL,
194 { &bFitAll }, "HIDDENFit all pairs of structures in matrix" },
195 { "-skip", FALSE, etINT,
196 { &freq }, "Only write every nr-th frame to matrix" },
197 { "-skip2", FALSE, etINT,
198 { &freq2 }, "Only write every nr-th frame to matrix" },
199 { "-max", FALSE, etREAL,
200 { &rmsd_user_max }, "Maximum level in comparison matrix" },
201 { "-min", FALSE, etREAL,
202 { &rmsd_user_min }, "Minimum level in comparison matrix" },
203 { "-bmax", FALSE, etREAL,
204 { &bond_user_max }, "Maximum level in bond angle matrix" },
205 { "-bmin", FALSE, etREAL,
206 { &bond_user_min }, "Minimum level in bond angle matrix" },
207 { "-mw", FALSE, etBOOL,
208 { &bMassWeighted }, "Use mass weighting for superposition" },
209 { "-nlevels", FALSE, etINT,
210 { &nlevels }, "Number of levels in the matrices" },
211 { "-ng", FALSE, etINT,
212 { &nrms }, "Number of groups to compute RMS between" },
213 { "-dlog", FALSE, etBOOL,
215 "HIDDENUse a log x-axis in the delta t matrix" },
216 { "-dmax", FALSE, etREAL,
217 { &delta_maxy }, "HIDDENMaximum level in delta matrix" },
218 { "-aver", FALSE, etINT,
220 "HIDDENAverage over this distance in the RMSD matrix" }
222 int natoms_trx, natoms_trx2, natoms;
223 int i, j, k, m, teller, teller2, tel_mat, tel_mat2;
225 int maxframe = NFRAME, maxframe2 = NFRAME;
226 real t, *w_rls, *w_rms, *w_rls_m = NULL, *w_rms_m = NULL;
227 gmx_bool bNorm, bAv, bFreq2, bFile2, bMat, bBond, bDelta, bMirror, bMass;
228 gmx_bool bFit, bReset;
231 t_iatom *iatom = NULL;
234 rvec *x, *xp, *xm = NULL, **mat_x = NULL, **mat_x2, *mat_x2_j = NULL, vec1,
237 char buf[256], buf2[256];
240 real rlstot = 0, **rls, **rlsm = NULL, *time, *time2, *rlsnorm = NULL,
241 **rmsd_mat = NULL, **bond_mat = NULL, *axis, *axis2, *del_xaxis,
242 *del_yaxis, rmsd_max, rmsd_min, rmsd_avg, bond_max, bond_min, ang;
243 real **rmsdav_mat = NULL, av_tot, weight, weight_tot;
244 real **delta = NULL, delta_max, delta_scalex = 0, delta_scaley = 0,
246 int delta_xsize = 0, del_lev = 100, mx, my, abs_my;
247 gmx_bool bA1, bA2, bPrev, bTop, *bInMat = NULL;
248 int ifit, *irms, ibond = 0, *ind_bond1 = NULL, *ind_bond2 = NULL, n_ind_m =
250 atom_id *ind_fit, **ind_rms, *ind_m = NULL, *rev_ind_m = NULL, *ind_rms_m =
252 char *gn_fit, **gn_rms;
255 gmx_rmpbc_t gpbc = NULL;
259 { efTPS, NULL, NULL, ffREAD },
260 { efTRX, "-f", NULL, ffREAD },
261 { efTRX, "-f2", NULL, ffOPTRD },
262 { efNDX, NULL, NULL, ffOPTRD },
263 { efXVG, NULL, "rmsd", ffWRITE },
264 { efXVG, "-mir", "rmsdmir", ffOPTWR },
265 { efXVG, "-a", "avgrp", ffOPTWR },
266 { efXVG, "-dist", "rmsd-dist", ffOPTWR },
267 { efXPM, "-m", "rmsd", ffOPTWR },
268 { efDAT, "-bin", "rmsd", ffOPTWR },
269 { efXPM, "-bm", "bond", ffOPTWR }
271 #define NFILE asize(fnm)
273 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_TIME_UNIT | PCA_CAN_VIEW,
274 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL,
279 /* parse enumerated options: */
281 if (ewhat == ewRho || ewhat == ewRhoSc)
283 please_cite(stdout, "Maiorov95");
286 bFit = efit == efFit;
287 bReset = efit == efReset;
290 bReset = TRUE; /* for fit, reset *must* be set */
297 /* mark active cmdline options */
298 bMirror = opt2bSet("-mir", NFILE, fnm); /* calc RMSD vs mirror of ref. */
299 bFile2 = opt2bSet("-f2", NFILE, fnm);
300 bMat = opt2bSet("-m", NFILE, fnm);
301 bBond = opt2bSet("-bm", NFILE, fnm);
302 bDelta = (delta_maxy > 0); /* calculate rmsd vs delta t matrix from *
303 * your RMSD matrix (hidden option */
304 bNorm = opt2bSet("-a", NFILE, fnm);
305 bFreq2 = opt2parg_bSet("-skip2", asize(pa), pa);
308 fprintf(stderr, "The number of frames to skip is <= 0. "
309 "Writing out all frames.\n\n");
316 else if (bFile2 && freq2 <= 0)
319 "The number of frames to skip in second trajectory is <= 0.\n"
320 " Writing out all frames.\n\n");
327 fprintf(stderr, "WARNING: using option -prev with large trajectories will\n"
328 " require a lot of memory and could lead to crashes\n");
332 fprintf(stderr, "WARNING: option -skip also applies to -prev\n");
336 if (bFile2 && !bMat && !bBond)
340 "WARNING: second trajectory (-f2) useless when not calculating matrix (-m/-bm),\n"
341 " will not read from %s\n", opt2fn("-f2", NFILE,
352 "WARNING: second trajectory (-f2) useless when making delta matrix,\n"
353 " will not read from %s\n", opt2fn("-f2",
359 bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), buf, &top, &ePBC, &xp,
361 snew(w_rls, top.atoms.nr);
362 snew(w_rms, top.atoms.nr);
367 "WARNING: Need a run input file for bond angle matrix,\n"
368 " will not calculate bond angle matrix.\n");
374 fprintf(stderr, "Select group for %s fit\n", bFit ? "least squares"
376 get_index(&(top.atoms), ftp2fn_null(efNDX, NFILE, fnm), 1, &ifit,
386 if (bFit && ifit < 3)
388 gmx_fatal(FARGS, "Need >= 3 points to fit!\n" );
392 for (i = 0; i < ifit; i++)
396 w_rls[ind_fit[i]] = top.atoms.atom[ind_fit[i]].m;
400 w_rls[ind_fit[i]] = 1;
402 bMass = bMass || (top.atoms.atom[ind_fit[i]].m != 0);
406 fprintf(stderr, "All masses in the fit group are 0, using masses of 1\n");
407 for (i = 0; i < ifit; i++)
409 w_rls[ind_fit[i]] = 1;
423 fprintf(stderr, "Select group%s for %s calculation\n",
424 (nrms > 1) ? "s" : "", whatname[ewhat]);
425 get_index(&(top.atoms), ftp2fn_null(efNDX, NFILE, fnm),
426 nrms, irms, ind_rms, gn_rms);
430 snew(rlsnorm, irms[0]);
433 for (j = 0; j < nrms; j++)
435 snew(rls[j], maxframe);
440 for (j = 0; j < nrms; j++)
442 snew(rlsm[j], maxframe);
445 snew(time, maxframe);
446 for (j = 0; j < nrms; j++)
449 for (i = 0; i < irms[j]; i++)
453 w_rms[ind_rms[j][i]] = top.atoms.atom[ind_rms[j][i]].m;
457 w_rms[ind_rms[j][i]] = 1.0;
459 bMass = bMass || (top.atoms.atom[ind_rms[j][i]].m != 0);
463 fprintf(stderr, "All masses in group %d are 0, using masses of 1\n", j);
464 for (i = 0; i < irms[j]; i++)
466 w_rms[ind_rms[j][i]] = 1;
470 /* Prepare reference frame */
473 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
474 gmx_rmpbc(gpbc, top.atoms.nr, box, xp);
478 reset_x(ifit, ind_fit, top.atoms.nr, NULL, xp, w_rls);
482 /* generate reference structure mirror image: */
483 snew(xm, top.atoms.nr);
484 for (i = 0; i < top.atoms.nr; i++)
486 copy_rvec(xp[i], xm[i]);
487 xm[i][XX] = -xm[i][XX];
490 if (ewhat == ewRhoSc)
492 norm_princ(&top.atoms, ifit, ind_fit, top.atoms.nr, xp);
495 /* read first frame */
496 natoms_trx = read_first_x(oenv, &status, opt2fn("-f", NFILE, fnm), &t, &x, box);
497 if (natoms_trx != top.atoms.nr)
500 "\nWARNING: topology has %d atoms, whereas trajectory has %d\n",
501 top.atoms.nr, natoms_trx);
503 natoms = min(top.atoms.nr, natoms_trx);
504 if (bMat || bBond || bPrev)
510 /* With -prev we use all atoms for simplicity */
515 /* Check which atoms we need (fit/rms) */
516 snew(bInMat, natoms);
517 for (i = 0; i < ifit; i++)
519 bInMat[ind_fit[i]] = TRUE;
522 for (i = 0; i < irms[0]; i++)
524 if (!bInMat[ind_rms[0][i]])
526 bInMat[ind_rms[0][i]] = TRUE;
531 /* Make an index of needed atoms */
532 snew(ind_m, n_ind_m);
533 snew(rev_ind_m, natoms);
535 for (i = 0; i < natoms; i++)
537 if (bPrev || bInMat[i])
544 snew(w_rls_m, n_ind_m);
545 snew(ind_rms_m, irms[0]);
546 snew(w_rms_m, n_ind_m);
547 for (i = 0; i < ifit; i++)
549 w_rls_m[rev_ind_m[ind_fit[i]]] = w_rls[ind_fit[i]];
551 for (i = 0; i < irms[0]; i++)
553 ind_rms_m[i] = rev_ind_m[ind_rms[0][i]];
554 w_rms_m[ind_rms_m[i]] = w_rms[ind_rms[0][i]];
562 for (k = 0; k < F_NRE; k++)
566 iatom = top.idef.il[k].iatoms;
567 ncons += top.idef.il[k].nr/3;
570 fprintf(stderr, "Found %d bonds in topology\n", ncons);
571 snew(ind_bond1, ncons);
572 snew(ind_bond2, ncons);
574 for (k = 0; k < F_NRE; k++)
578 iatom = top.idef.il[k].iatoms;
579 ncons = top.idef.il[k].nr/3;
580 for (i = 0; i < ncons; i++)
584 for (j = 0; j < irms[0]; j++)
586 if (iatom[3*i+1] == ind_rms[0][j])
590 if (iatom[3*i+2] == ind_rms[0][j])
597 ind_bond1[ibond] = rev_ind_m[iatom[3*i+1]];
598 ind_bond2[ibond] = rev_ind_m[iatom[3*i+2]];
604 fprintf(stderr, "Using %d bonds for bond angle matrix\n", ibond);
607 gmx_fatal(FARGS, "0 bonds found");
611 /* start looping over frames: */
618 gmx_rmpbc(gpbc, natoms, box, x);
623 reset_x(ifit, ind_fit, natoms, NULL, x, w_rls);
625 if (ewhat == ewRhoSc)
627 norm_princ(&top.atoms, ifit, ind_fit, natoms, x);
632 /*do the least squares fit to original structure*/
633 do_fit(natoms, w_rls, xp, x);
636 if (teller % freq == 0)
638 /* keep frame for matrix calculation */
639 if (bMat || bBond || bPrev)
641 if (tel_mat >= NFRAME)
643 srenew(mat_x, tel_mat+1);
645 snew(mat_x[tel_mat], n_ind_m);
646 for (i = 0; i < n_ind_m; i++)
648 copy_rvec(x[ind_m[i]], mat_x[tel_mat][i]);
654 /*calculate energy of root_least_squares*/
662 for (i = 0; i < n_ind_m; i++)
664 copy_rvec(mat_x[j][i], xp[ind_m[i]]);
668 reset_x(ifit, ind_fit, natoms, NULL, xp, w_rls);
672 do_fit(natoms, w_rls, x, xp);
675 for (j = 0; (j < nrms); j++)
678 calc_similar_ind(ewhat != ewRMSD, irms[j], ind_rms[j], w_rms, x, xp);
682 for (j = 0; (j < irms[0]); j++)
685 calc_similar_ind(ewhat != ewRMSD, 1, &(ind_rms[0][j]), w_rms, x, xp);
693 /*do the least squares fit to mirror of original structure*/
694 do_fit(natoms, w_rls, xm, x);
697 for (j = 0; j < nrms; j++)
700 calc_similar_ind(ewhat != ewRMSD, irms[j], ind_rms[j], w_rms, x, xm);
703 time[teller] = output_env_conv_time(oenv, t);
706 if (teller >= maxframe)
709 srenew(time, maxframe);
710 for (j = 0; (j < nrms); j++)
712 srenew(rls[j], maxframe);
716 for (j = 0; (j < nrms); j++)
718 srenew(rlsm[j], maxframe);
723 while (read_next_x(oenv, status, &t, x, box));
728 snew(time2, maxframe2);
730 fprintf(stderr, "\nWill read second trajectory file\n");
731 snew(mat_x2, NFRAME);
733 read_first_x(oenv, &status, opt2fn("-f2", NFILE, fnm), &t, &x, box);
734 if (natoms_trx2 != natoms_trx)
737 "Second trajectory (%d atoms) does not match the first one"
738 " (%d atoms)", natoms_trx2, natoms_trx);
746 gmx_rmpbc(gpbc, natoms, box, x);
751 reset_x(ifit, ind_fit, natoms, NULL, x, w_rls);
753 if (ewhat == ewRhoSc)
755 norm_princ(&top.atoms, ifit, ind_fit, natoms, x);
760 /*do the least squares fit to original structure*/
761 do_fit(natoms, w_rls, xp, x);
764 if (teller2 % freq2 == 0)
766 /* keep frame for matrix calculation */
769 if (tel_mat2 >= NFRAME)
771 srenew(mat_x2, tel_mat2+1);
773 snew(mat_x2[tel_mat2], n_ind_m);
774 for (i = 0; i < n_ind_m; i++)
776 copy_rvec(x[ind_m[i]], mat_x2[tel_mat2][i]);
782 time2[teller2] = output_env_conv_time(oenv, t);
785 if (teller2 >= maxframe2)
788 srenew(time2, maxframe2);
791 while (read_next_x(oenv, status, &t, x, box));
801 gmx_rmpbc_done(gpbc);
805 /* calculate RMS matrix */
806 fprintf(stderr, "\n");
809 fprintf(stderr, "Building %s matrix, %dx%d elements\n",
810 whatname[ewhat], tel_mat, tel_mat2);
811 snew(rmsd_mat, tel_mat);
815 fprintf(stderr, "Building bond angle matrix, %dx%d elements\n",
817 snew(bond_mat, tel_mat);
820 snew(axis2, tel_mat2);
833 for (j = 0; j < tel_mat2; j++)
835 axis2[j] = time2[freq2*j];
841 delta_scalex = 8.0/log(2.0);
842 delta_xsize = (int)(log(tel_mat/2)*delta_scalex+0.5)+1;
846 delta_xsize = tel_mat/2;
848 delta_scaley = 1.0/delta_maxy;
849 snew(delta, delta_xsize);
850 for (j = 0; j < delta_xsize; j++)
852 snew(delta[j], del_lev+1);
856 snew(rmsdav_mat, tel_mat);
857 for (j = 0; j < tel_mat; j++)
859 snew(rmsdav_mat[j], tel_mat);
866 snew(mat_x2_j, natoms);
868 for (i = 0; i < tel_mat; i++)
870 axis[i] = time[freq*i];
871 fprintf(stderr, "\r element %5d; time %5.2f ", i, axis[i]);
874 snew(rmsd_mat[i], tel_mat2);
878 snew(bond_mat[i], tel_mat2);
880 for (j = 0; j < tel_mat2; j++)
884 for (k = 0; k < n_ind_m; k++)
886 copy_rvec(mat_x2[j][k], mat_x2_j[k]);
888 do_fit(n_ind_m, w_rls_m, mat_x[i], mat_x2_j);
892 mat_x2_j = mat_x2[j];
896 if (bFile2 || (i < j))
899 calc_similar_ind(ewhat != ewRMSD, irms[0], ind_rms_m,
900 w_rms_m, mat_x[i], mat_x2_j);
901 if (rmsd_mat[i][j] > rmsd_max)
903 rmsd_max = rmsd_mat[i][j];
905 if (rmsd_mat[i][j] < rmsd_min)
907 rmsd_min = rmsd_mat[i][j];
909 rmsd_avg += rmsd_mat[i][j];
913 rmsd_mat[i][j] = rmsd_mat[j][i];
918 if (bFile2 || (i <= j))
921 for (m = 0; m < ibond; m++)
923 rvec_sub(mat_x[i][ind_bond1[m]], mat_x[i][ind_bond2[m]], vec1);
924 rvec_sub(mat_x2_j[ind_bond1[m]], mat_x2_j[ind_bond2[m]], vec2);
925 ang += acos(cos_angle(vec1, vec2));
927 bond_mat[i][j] = ang*180.0/(M_PI*ibond);
928 if (bond_mat[i][j] > bond_max)
930 bond_max = bond_mat[i][j];
932 if (bond_mat[i][j] < bond_min)
934 bond_min = bond_mat[i][j];
939 bond_mat[i][j] = bond_mat[j][i];
946 rmsd_avg /= tel_mat*tel_mat2;
950 rmsd_avg /= tel_mat*(tel_mat - 1)/2;
952 if (bMat && (avl > 0))
957 for (j = 0; j < tel_mat-1; j++)
959 for (i = j+1; i < tel_mat; i++)
963 for (my = -avl; my <= avl; my++)
965 if ((j+my >= 0) && (j+my < tel_mat))
968 for (mx = -avl; mx <= avl; mx++)
970 if ((i+mx >= 0) && (i+mx < tel_mat))
972 weight = (real)(avl+1-max(abs(mx), abs_my));
973 av_tot += weight*rmsd_mat[i+mx][j+my];
974 weight_tot += weight;
979 rmsdav_mat[i][j] = av_tot/weight_tot;
980 rmsdav_mat[j][i] = rmsdav_mat[i][j];
981 if (rmsdav_mat[i][j] > rmsd_max)
983 rmsd_max = rmsdav_mat[i][j];
987 rmsd_mat = rmsdav_mat;
992 fprintf(stderr, "\n%s: Min %f, Max %f, Avg %f\n",
993 whatname[ewhat], rmsd_min, rmsd_max, rmsd_avg);
994 rlo.r = 1; rlo.g = 1; rlo.b = 1;
995 rhi.r = 0; rhi.g = 0; rhi.b = 0;
996 if (rmsd_user_max != -1)
998 rmsd_max = rmsd_user_max;
1000 if (rmsd_user_min != -1)
1002 rmsd_min = rmsd_user_min;
1004 if ((rmsd_user_max != -1) || (rmsd_user_min != -1))
1006 fprintf(stderr, "Min and Max value set to resp. %f and %f\n",
1007 rmsd_min, rmsd_max);
1009 sprintf(buf, "%s %s matrix", gn_rms[0], whatname[ewhat]);
1010 write_xpm(opt2FILE("-m", NFILE, fnm, "w"), 0, buf, whatlabel[ewhat],
1011 output_env_get_time_label(oenv), output_env_get_time_label(oenv), tel_mat, tel_mat2,
1012 axis, axis2, rmsd_mat, rmsd_min, rmsd_max, rlo, rhi, &nlevels);
1013 /* Print the distribution of RMSD values */
1014 if (opt2bSet("-dist", NFILE, fnm))
1016 low_rmsd_dist(opt2fn("-dist", NFILE, fnm), rmsd_max, tel_mat, rmsd_mat, oenv);
1021 snew(delta_tot, delta_xsize);
1022 for (j = 0; j < tel_mat-1; j++)
1024 for (i = j+1; i < tel_mat; i++)
1031 mx = (int)(log(mx)*delta_scalex+0.5);
1033 my = (int)(rmsd_mat[i][j]*delta_scaley*del_lev+0.5);
1034 delta_tot[mx] += 1.0;
1035 if ((rmsd_mat[i][j] >= 0) && (rmsd_mat[i][j] <= delta_maxy))
1037 delta[mx][my] += 1.0;
1043 for (i = 0; i < delta_xsize; i++)
1045 if (delta_tot[i] > 0.0)
1047 delta_tot[i] = 1.0/delta_tot[i];
1048 for (j = 0; j <= del_lev; j++)
1050 delta[i][j] *= delta_tot[i];
1051 if (delta[i][j] > delta_max)
1053 delta_max = delta[i][j];
1058 fprintf(stderr, "Maximum in delta matrix: %f\n", delta_max);
1059 snew(del_xaxis, delta_xsize);
1060 snew(del_yaxis, del_lev+1);
1061 for (i = 0; i < delta_xsize; i++)
1063 del_xaxis[i] = axis[i]-axis[0];
1065 for (i = 0; i < del_lev+1; i++)
1067 del_yaxis[i] = delta_maxy*i/del_lev;
1069 sprintf(buf, "%s %s vs. delta t", gn_rms[0], whatname[ewhat]);
1070 fp = gmx_ffopen("delta.xpm", "w");
1071 write_xpm(fp, 0, buf, "density", output_env_get_time_label(oenv), whatlabel[ewhat],
1072 delta_xsize, del_lev+1, del_xaxis, del_yaxis,
1073 delta, 0.0, delta_max, rlo, rhi, &nlevels);
1076 if (opt2bSet("-bin", NFILE, fnm))
1078 /* NB: File must be binary if we use fwrite */
1079 fp = ftp2FILE(efDAT, NFILE, fnm, "wb");
1080 for (i = 0; i < tel_mat; i++)
1082 if (fwrite(rmsd_mat[i], sizeof(**rmsd_mat), tel_mat2, fp) != tel_mat2)
1084 gmx_fatal(FARGS, "Error writing to output file");
1092 fprintf(stderr, "\nMin. angle: %f, Max. angle: %f\n", bond_min, bond_max);
1093 if (bond_user_max != -1)
1095 bond_max = bond_user_max;
1097 if (bond_user_min != -1)
1099 bond_min = bond_user_min;
1101 if ((bond_user_max != -1) || (bond_user_min != -1))
1103 fprintf(stderr, "Bond angle Min and Max set to:\n"
1104 "Min. angle: %f, Max. angle: %f\n", bond_min, bond_max);
1106 rlo.r = 1; rlo.g = 1; rlo.b = 1;
1107 rhi.r = 0; rhi.g = 0; rhi.b = 0;
1108 sprintf(buf, "%s av. bond angle deviation", gn_rms[0]);
1109 write_xpm(opt2FILE("-bm", NFILE, fnm, "w"), 0, buf, "degrees",
1110 output_env_get_time_label(oenv), output_env_get_time_label(oenv), tel_mat, tel_mat2,
1111 axis, axis2, bond_mat, bond_min, bond_max, rlo, rhi, &nlevels);
1115 bAv = opt2bSet("-a", NFILE, fnm);
1117 /* Write the RMSD's to file */
1120 sprintf(buf, "%s", whatxvgname[ewhat]);
1124 sprintf(buf, "%s with frame %g %s ago", whatxvgname[ewhat],
1125 time[prev*freq]-time[0], output_env_get_time_label(oenv));
1127 fp = xvgropen(opt2fn("-o", NFILE, fnm), buf, output_env_get_xvgr_tlabel(oenv),
1128 whatxvglabel[ewhat], oenv);
1129 if (output_env_get_print_xvgr_codes(oenv))
1131 fprintf(fp, "@ subtitle \"%s%s after %s%s%s\"\n",
1132 (nrms == 1) ? "" : "of ", gn_rms[0], fitgraphlabel[efit],
1133 bFit ? " to " : "", bFit ? gn_fit : "");
1137 xvgr_legend(fp, nrms, (const char**)gn_rms, oenv);
1139 for (i = 0; (i < teller); i++)
1141 if (bSplit && i > 0 &&
1142 fabs(time[bPrev ? freq*i : i]/output_env_get_time_factor(oenv)) < 1e-5)
1144 fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
1146 fprintf(fp, "%12.7f", time[bPrev ? freq*i : i]);
1147 for (j = 0; (j < nrms); j++)
1149 fprintf(fp, " %12.7f", rls[j][i]);
1152 rlstot += rls[j][i];
1161 /* Write the mirror RMSD's to file */
1162 sprintf(buf, "%s with Mirror", whatxvgname[ewhat]);
1163 sprintf(buf2, "Mirror %s", whatxvglabel[ewhat]);
1164 fp = xvgropen(opt2fn("-mir", NFILE, fnm), buf, output_env_get_xvgr_tlabel(oenv),
1168 if (output_env_get_print_xvgr_codes(oenv))
1170 fprintf(fp, "@ subtitle \"of %s after lsq fit to mirror of %s\"\n",
1176 if (output_env_get_print_xvgr_codes(oenv))
1178 fprintf(fp, "@ subtitle \"after lsq fit to mirror %s\"\n", gn_fit);
1180 xvgr_legend(fp, nrms, (const char**)gn_rms, oenv);
1182 for (i = 0; (i < teller); i++)
1184 if (bSplit && i > 0 && fabs(time[i]) < 1e-5)
1186 fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
1188 fprintf(fp, "%12.7f", time[i]);
1189 for (j = 0; (j < nrms); j++)
1191 fprintf(fp, " %12.7f", rlsm[j][i]);
1200 sprintf(buf, "Average %s", whatxvgname[ewhat]);
1201 sprintf(buf2, "Average %s", whatxvglabel[ewhat]);
1202 fp = xvgropen(opt2fn("-a", NFILE, fnm), buf, "Residue", buf2, oenv);
1203 for (j = 0; (j < nrms); j++)
1205 fprintf(fp, "%10d %10g\n", j, rlstot/teller);
1212 fp = xvgropen("aver.xvg", gn_rms[0], "Residue", whatxvglabel[ewhat], oenv);
1213 for (j = 0; (j < irms[0]); j++)
1215 fprintf(fp, "%10d %10g\n", j, rlsnorm[j]/teller);
1219 do_view(oenv, opt2fn_null("-a", NFILE, fnm), "-graphtype bar");
1220 do_view(oenv, opt2fn("-o", NFILE, fnm), NULL);
1221 do_view(oenv, opt2fn_null("-mir", NFILE, fnm), NULL);
1222 do_view(oenv, opt2fn_null("-m", NFILE, fnm), NULL);
1223 do_view(oenv, opt2fn_null("-bm", NFILE, fnm), NULL);
1224 do_view(oenv, opt2fn_null("-dist", NFILE, fnm), NULL);