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47 #include "gromacs/fileio/futil.h"
51 #include "gmx_fatal.h"
52 #include "gromacs/fileio/gmxfio.h"
53 #include "gromacs/fileio/trnio.h"
54 #include "gromacs/fileio/xtcio.h"
61 #include "gromacs/fileio/confio.h"
62 #include "gromacs/fileio/enxio.h"
63 #include "gromacs/fileio/tpxio.h"
64 #include "gromacs/fileio/trxio.h"
66 #include "mtop_util.h"
90 static void tpx2system(FILE *fp, gmx_mtop_t *mtop)
92 int i, nmol, nvsite = 0;
93 gmx_mtop_atomloop_block_t aloop;
96 fprintf(fp, "\\subsection{Simulation system}\n");
97 aloop = gmx_mtop_atomloop_block_init(mtop);
98 while (gmx_mtop_atomloop_block_next(aloop, &atom, &nmol))
100 if (atom->ptype == eptVSite)
105 fprintf(fp, "A system of %d molecules (%d atoms) was simulated.\n",
106 mtop->mols.nr, mtop->natoms-nvsite);
109 fprintf(fp, "Virtual sites were used in some of the molecules.\n");
114 static void tpx2params(FILE *fp, t_inputrec *ir)
116 fprintf(fp, "\\subsection{Simulation settings}\n");
117 fprintf(fp, "A total of %g ns were simulated with a time step of %g fs.\n",
118 ir->nsteps*ir->delta_t*0.001, 1000*ir->delta_t);
119 fprintf(fp, "Neighbor searching was performed every %d steps.\n", ir->nstlist);
120 fprintf(fp, "The %s algorithm was used for electrostatic interactions.\n",
121 EELTYPE(ir->coulombtype));
122 fprintf(fp, "with a cut-off of %g nm.\n", ir->rcoulomb);
123 if (ir->coulombtype == eelPME)
125 fprintf(fp, "A reciprocal grid of %d x %d x %d cells was used with %dth order B-spline interpolation.\n", ir->nkx, ir->nky, ir->nkz, ir->pme_order);
127 if (ir->rvdw > ir->rlist)
129 fprintf(fp, "A twin-range Van der Waals cut-off (%g/%g nm) was used, where the long range forces were updated during neighborsearching.\n", ir->rlist, ir->rvdw);
133 fprintf(fp, "A single cut-off of %g was used for Van der Waals interactions.\n", ir->rlist);
137 fprintf(fp, "Temperature coupling was done with the %s algorithm.\n",
138 etcoupl_names[ir->etc]);
142 fprintf(fp, "Pressure coupling was done with the %s algorithm.\n",
143 epcoupl_names[ir->epc]);
148 static void tpx2methods(const char *tpx, const char *tex)
156 read_tpx_state(tpx, &ir, &state, NULL, &mtop);
157 fp = gmx_fio_fopen(tex, "w");
158 fprintf(fp, "\\section{Methods}\n");
159 tpx2system(fp, &mtop);
164 static void chk_coords(int frame, int natoms, rvec *x, matrix box, real fac, real tol)
170 for (i = 0; (i < natoms); i++)
172 for (j = 0; (j < DIM); j++)
174 if ((vol > 0) && (fabs(x[i][j]) > fac*box[j][j]))
176 printf("Warning at frame %d: coordinates for atom %d are large (%g)\n",
180 if ((fabs(x[i][XX]) < tol) &&
181 (fabs(x[i][YY]) < tol) &&
182 (fabs(x[i][ZZ]) < tol))
189 printf("Warning at frame %d: there are %d particles with all coordinates zero\n",
194 static void chk_vels(int frame, int natoms, rvec *v)
198 for (i = 0; (i < natoms); i++)
200 for (j = 0; (j < DIM); j++)
202 if (fabs(v[i][j]) > 500)
204 printf("Warning at frame %d. Velocities for atom %d are large (%g)\n",
211 static void chk_forces(int frame, int natoms, rvec *f)
215 for (i = 0; (i < natoms); i++)
217 for (j = 0; (j < DIM); j++)
219 if (fabs(f[i][j]) > 10000)
221 printf("Warning at frame %d. Forces for atom %d are large (%g)\n",
228 static void chk_bonds(t_idef *idef, int ePBC, rvec *x, matrix box, real tol)
230 int ftype, i, k, ai, aj, type;
231 real b0, blen, deviation, devtot;
236 set_pbc(&pbc, ePBC, box);
237 for (ftype = 0; (ftype < F_NRE); ftype++)
239 if ((interaction_function[ftype].flags & IF_CHEMBOND) == IF_CHEMBOND)
241 for (k = 0; (k < idef->il[ftype].nr); )
243 type = idef->il[ftype].iatoms[k++];
244 ai = idef->il[ftype].iatoms[k++];
245 aj = idef->il[ftype].iatoms[k++];
250 b0 = idef->iparams[type].harmonic.rA;
253 b0 = sqrt(idef->iparams[type].harmonic.rA);
256 b0 = idef->iparams[type].morse.b0A;
259 b0 = idef->iparams[type].cubic.b0;
262 b0 = idef->iparams[type].constr.dA;
269 pbc_dx(&pbc, x[ai], x[aj], dx);
271 deviation = sqr(blen-b0);
272 if (sqrt(deviation/sqr(b0) > tol))
274 fprintf(stderr, "Distance between atoms %d and %d is %.3f, should be %.3f\n", ai+1, aj+1, blen, b0);
282 void chk_trj(const output_env_t oenv, const char *fn, const char *tpr, real tol)
286 t_fr_time first, last;
287 int j = -1, new_natoms, natoms;
289 real rdum, tt, old_t1, old_t2, prec;
290 gmx_bool bShowTimestep = TRUE, bOK, newline = FALSE;
293 gmx_localtop_t *top = NULL;
299 read_tpx_state(tpr, &ir, &state, NULL, &mtop);
300 top = gmx_mtop_generate_local_top(&mtop, &ir);
305 printf("Checking file %s\n", fn);
336 read_first_frame(oenv, &status, fn, &fr, TRX_READ_X | TRX_READ_V | TRX_READ_F);
342 fprintf(stderr, "\n# Atoms %d\n", fr.natoms);
345 fprintf(stderr, "Precision %g (nm)\n", 1/fr.prec);
349 if ((natoms > 0) && (new_natoms != natoms))
351 fprintf(stderr, "\nNumber of atoms at t=%g don't match (%d, %d)\n",
352 old_t1, natoms, new_natoms);
357 if (fabs((fr.time-old_t1)-(old_t1-old_t2)) >
358 0.1*(fabs(fr.time-old_t1)+fabs(old_t1-old_t2)) )
360 bShowTimestep = FALSE;
361 fprintf(stderr, "%sTimesteps at t=%g don't match (%g, %g)\n",
362 newline ? "\n" : "", old_t1, old_t1-old_t2, fr.time-old_t1);
368 chk_bonds(&top->idef, ir.ePBC, fr.x, fr.box, tol);
372 chk_coords(j, natoms, fr.x, fr.box, 1e5, tol);
376 chk_vels(j, natoms, fr.v);
380 chk_forces(j, natoms, fr.f);
385 /*if (fpos && ((j<10 || j%10==0)))
386 fprintf(stderr," byte: %10lu",(unsigned long)fpos);*/
388 new_natoms = fr.natoms;
389 #define INC(s, n, f, l, item) if (s.item != 0) { if (n.item == 0) { first.item = fr.time; } last.item = fr.time; n.item++; \
391 INC(fr, count, first, last, bStep);
392 INC(fr, count, first, last, bTime);
393 INC(fr, count, first, last, bLambda);
394 INC(fr, count, first, last, bX);
395 INC(fr, count, first, last, bV);
396 INC(fr, count, first, last, bF);
397 INC(fr, count, first, last, bBox);
399 fpos = gmx_fio_ftell(trx_get_fileio(status));
401 while (read_next_frame(oenv, status, &fr));
403 fprintf(stderr, "\n");
407 fprintf(stderr, "\nItem #frames");
410 fprintf(stderr, " Timestep (ps)");
412 fprintf(stderr, "\n");
413 #define PRINTITEM(label, item) fprintf(stderr, "%-10s %6d", label, count.item); if ((bShowTimestep) && (count.item > 1)) {fprintf(stderr, " %g\n", (last.item-first.item)/(count.item-1)); }else fprintf(stderr, "\n")
414 PRINTITEM ( "Step", bStep );
415 PRINTITEM ( "Time", bTime );
416 PRINTITEM ( "Lambda", bLambda );
417 PRINTITEM ( "Coords", bX );
418 PRINTITEM ( "Velocities", bV );
419 PRINTITEM ( "Forces", bF );
420 PRINTITEM ( "Box", bBox );
423 void chk_tps(const char *fn, real vdw_fac, real bon_lo, real bon_hi)
434 gmx_bool bV, bX, bB, bFirst, bOut;
435 real r2, ekin, temp1, temp2, dist2, vdwfac2, bonlo2, bonhi2;
439 fprintf(stderr, "Checking coordinate file %s\n", fn);
440 read_tps_conf(fn, title, &top, &ePBC, &x, &v, box, TRUE);
443 fprintf(stderr, "%d atoms in file\n", atoms->nr);
445 /* check coordinates and box */
448 for (i = 0; (i < natom) && !(bV && bX); i++)
450 for (j = 0; (j < DIM) && !(bV && bX); j++)
452 bV = bV || (v[i][j] != 0);
453 bX = bX || (x[i][j] != 0);
457 for (i = 0; (i < DIM) && !bB; i++)
459 for (j = 0; (j < DIM) && !bB; j++)
461 bB = bB || (box[i][j] != 0);
465 fprintf(stderr, "coordinates %s\n", bX ? "found" : "absent");
466 fprintf(stderr, "box %s\n", bB ? "found" : "absent");
467 fprintf(stderr, "velocities %s\n", bV ? "found" : "absent");
468 fprintf(stderr, "\n");
470 /* check velocities */
474 for (i = 0; (i < natom); i++)
476 for (j = 0; (j < DIM); j++)
478 ekin += 0.5*atoms->atom[i].m*v[i][j]*v[i][j];
481 temp1 = (2.0*ekin)/(natom*DIM*BOLTZ);
482 temp2 = (2.0*ekin)/(natom*(DIM-1)*BOLTZ);
483 fprintf(stderr, "Kinetic energy: %g (kJ/mol)\n", ekin);
484 fprintf(stderr, "Assuming the number of degrees of freedom to be "
485 "Natoms * %d or Natoms * %d,\n"
486 "the velocities correspond to a temperature of the system\n"
487 "of %g K or %g K respectively.\n\n", DIM, DIM-1, temp1, temp2);
490 /* check coordinates */
493 vdwfac2 = sqr(vdw_fac);
494 bonlo2 = sqr(bon_lo);
495 bonhi2 = sqr(bon_hi);
498 "Checking for atoms closer than %g and not between %g and %g,\n"
499 "relative to sum of Van der Waals distance:\n",
500 vdw_fac, bon_lo, bon_hi);
501 snew(atom_vdw, natom);
502 aps = gmx_atomprop_init();
503 for (i = 0; (i < natom); i++)
505 gmx_atomprop_query(aps, epropVDW,
506 *(atoms->resinfo[atoms->atom[i].resind].name),
507 *(atoms->atomname[i]), &(atom_vdw[i]));
510 fprintf(debug, "%5d %4s %4s %7g\n", i+1,
511 *(atoms->resinfo[atoms->atom[i].resind].name),
512 *(atoms->atomname[i]),
516 gmx_atomprop_destroy(aps);
519 set_pbc(&pbc, ePBC, box);
523 for (i = 0; (i < natom); i++)
527 fprintf(stderr, "\r%5d", i+1);
529 for (j = i+1; (j < natom); j++)
533 pbc_dx(&pbc, x[i], x[j], dx);
537 rvec_sub(x[i], x[j], dx);
540 dist2 = sqr(atom_vdw[i]+atom_vdw[j]);
541 if ( (r2 <= dist2*bonlo2) ||
542 ( (r2 >= dist2*bonhi2) && (r2 <= dist2*vdwfac2) ) )
546 fprintf(stderr, "\r%5s %4s %8s %5s %5s %4s %8s %5s %6s\n",
547 "atom#", "name", "residue", "r_vdw",
548 "atom#", "name", "residue", "r_vdw", "distance");
552 "\r%5d %4s %4s%4d %-5.3g %5d %4s %4s%4d %-5.3g %-6.4g\n",
553 i+1, *(atoms->atomname[i]),
554 *(atoms->resinfo[atoms->atom[i].resind].name),
555 atoms->resinfo[atoms->atom[i].resind].nr,
557 j+1, *(atoms->atomname[j]),
558 *(atoms->resinfo[atoms->atom[j].resind].name),
559 atoms->resinfo[atoms->atom[j].resind].nr,
567 fprintf(stderr, "\rno close atoms found\n");
569 fprintf(stderr, "\r \n");
576 for (i = 0; (i < natom) && (k < 10); i++)
579 for (j = 0; (j < DIM) && !bOut; j++)
581 bOut = bOut || (x[i][j] < 0) || (x[i][j] > box[j][j]);
588 fprintf(stderr, "Atoms outside box ( ");
589 for (j = 0; (j < DIM); j++)
591 fprintf(stderr, "%g ", box[j][j]);
593 fprintf(stderr, "):\n"
594 "(These may occur often and are normally not a problem)\n"
595 "%5s %4s %8s %5s %s\n",
596 "atom#", "name", "residue", "r_vdw", "coordinate");
600 "%5d %4s %4s%4d %-5.3g",
601 i, *(atoms->atomname[i]),
602 *(atoms->resinfo[atoms->atom[i].resind].name),
603 atoms->resinfo[atoms->atom[i].resind].nr, atom_vdw[i]);
604 for (j = 0; (j < DIM); j++)
606 fprintf(stderr, " %6.3g", x[i][j]);
608 fprintf(stderr, "\n");
613 fprintf(stderr, "(maybe more)\n");
617 fprintf(stderr, "no atoms found outside box\n");
619 fprintf(stderr, "\n");
624 void chk_ndx(const char *fn)
630 grps = init_index(fn, &grpname);
633 pr_blocka(debug, 0, fn, grps, FALSE);
637 printf("Contents of index file %s\n", fn);
638 printf("--------------------------------------------------\n");
639 printf("Nr. Group #Entries First Last\n");
640 for (i = 0; (i < grps->nr); i++)
642 printf("%4d %-20s%8d%8d%8d\n", i, grpname[i],
643 grps->index[i+1]-grps->index[i],
644 grps->a[grps->index[i]]+1,
645 grps->a[grps->index[i+1]-1]+1);
648 for (i = 0; (i < grps->nr); i++)
656 void chk_enx(const char *fn)
660 gmx_enxnm_t *enm = NULL;
663 real t0, old_t1, old_t2;
666 fprintf(stderr, "Checking energy file %s\n\n", fn);
668 in = open_enx(fn, "r");
669 do_enxnms(in, &nre, &enm);
670 fprintf(stderr, "%d groups in energy file", nre);
678 while (do_enx(in, fr))
682 if (fabs((fr->t-old_t1)-(old_t1-old_t2)) >
683 0.1*(fabs(fr->t-old_t1)+fabs(old_t1-old_t2)) )
686 fprintf(stderr, "\nTimesteps at t=%g don't match (%g, %g)\n",
687 old_t1, old_t1-old_t2, fr->t-old_t1);
698 fprintf(stderr, "\rframe: %6s (index %6d), t: %10.3f\n",
699 gmx_step_str(fr->step, buf), fnr, fr->t);
703 fprintf(stderr, "\n\nFound %d frames", fnr);
704 if (bShowTStep && fnr > 1)
706 fprintf(stderr, " with a timestep of %g ps", (old_t1-t0)/(fnr-1));
708 fprintf(stderr, ".\n");
711 free_enxnms(nre, enm);
715 int gmx_gmxcheck(int argc, char *argv[])
717 const char *desc[] = {
718 "[THISMODULE] reads a trajectory ([TT].trj[tt], [TT].trr[tt] or ",
719 "[TT].xtc[tt]), an energy file ([TT].ene[tt] or [TT].edr[tt])",
720 "or an index file ([TT].ndx[tt])",
721 "and prints out useful information about them.[PAR]",
722 "Option [TT]-c[tt] checks for presence of coordinates,",
723 "velocities and box in the file, for close contacts (smaller than",
724 "[TT]-vdwfac[tt] and not bonded, i.e. not between [TT]-bonlo[tt]",
725 "and [TT]-bonhi[tt], all relative to the sum of both Van der Waals",
726 "radii) and atoms outside the box (these may occur often and are",
727 "no problem). If velocities are present, an estimated temperature",
728 "will be calculated from them.[PAR]",
729 "If an index file, is given its contents will be summarized.[PAR]",
730 "If both a trajectory and a [TT].tpr[tt] file are given (with [TT]-s1[tt])",
731 "the program will check whether the bond lengths defined in the tpr",
732 "file are indeed correct in the trajectory. If not you may have",
733 "non-matching files due to e.g. deshuffling or due to problems with",
734 "virtual sites. With these flags, [TT]gmx check[tt] provides a quick check for such problems.[PAR]",
735 "The program can compare two run input ([TT].tpr[tt], [TT].tpb[tt] or",
736 "[TT].tpa[tt]) files",
737 "when both [TT]-s1[tt] and [TT]-s2[tt] are supplied.",
738 "Similarly a pair of trajectory files can be compared (using the [TT]-f2[tt]",
739 "option), or a pair of energy files (using the [TT]-e2[tt] option).[PAR]",
740 "For free energy simulations the A and B state topology from one",
741 "run input file can be compared with options [TT]-s1[tt] and [TT]-ab[tt].[PAR]",
742 "In case the [TT]-m[tt] flag is given a LaTeX file will be written",
743 "consisting of a rough outline for a methods section for a paper."
746 { efTRX, "-f", NULL, ffOPTRD },
747 { efTRX, "-f2", NULL, ffOPTRD },
748 { efTPX, "-s1", "top1", ffOPTRD },
749 { efTPX, "-s2", "top2", ffOPTRD },
750 { efTPS, "-c", NULL, ffOPTRD },
751 { efEDR, "-e", NULL, ffOPTRD },
752 { efEDR, "-e2", "ener2", ffOPTRD },
753 { efNDX, "-n", NULL, ffOPTRD },
754 { efTEX, "-m", NULL, ffOPTWR }
756 #define NFILE asize(fnm)
757 const char *fn1 = NULL, *fn2 = NULL, *tex = NULL;
760 static real vdw_fac = 0.8;
761 static real bon_lo = 0.4;
762 static real bon_hi = 0.7;
763 static gmx_bool bRMSD = FALSE;
764 static real ftol = 0.001;
765 static real abstol = 0.001;
766 static gmx_bool bCompAB = FALSE;
767 static char *lastener = NULL;
768 static t_pargs pa[] = {
769 { "-vdwfac", FALSE, etREAL, {&vdw_fac},
770 "Fraction of sum of VdW radii used as warning cutoff" },
771 { "-bonlo", FALSE, etREAL, {&bon_lo},
772 "Min. fract. of sum of VdW radii for bonded atoms" },
773 { "-bonhi", FALSE, etREAL, {&bon_hi},
774 "Max. fract. of sum of VdW radii for bonded atoms" },
775 { "-rmsd", FALSE, etBOOL, {&bRMSD},
776 "Print RMSD for x, v and f" },
777 { "-tol", FALSE, etREAL, {&ftol},
778 "Relative tolerance for comparing real values defined as [MATH]2*(a-b)/([MAG]a[mag]+[MAG]b[mag])[math]" },
779 { "-abstol", FALSE, etREAL, {&abstol},
780 "Absolute tolerance, useful when sums are close to zero." },
781 { "-ab", FALSE, etBOOL, {&bCompAB},
782 "Compare the A and B topology from one file" },
783 { "-lastener", FALSE, etSTR, {&lastener},
784 "Last energy term to compare (if not given all are tested). It makes sense to go up until the Pressure." }
787 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
788 asize(desc), desc, 0, NULL, &oenv))
793 fn1 = opt2fn_null("-f", NFILE, fnm);
794 fn2 = opt2fn_null("-f2", NFILE, fnm);
795 tex = opt2fn_null("-m", NFILE, fnm);
798 comp_trx(oenv, fn1, fn2, bRMSD, ftol, abstol);
802 chk_trj(oenv, fn1, opt2fn_null("-s1", NFILE, fnm), ftol);
806 fprintf(stderr, "Please give me TWO trajectory (.xtc/.trr/.trj) files!\n");
809 fn1 = opt2fn_null("-s1", NFILE, fnm);
810 fn2 = opt2fn_null("-s2", NFILE, fnm);
811 if ((fn1 && fn2) || bCompAB)
817 gmx_fatal(FARGS, "With -ab you need to set the -s1 option");
821 comp_tpx(fn1, fn2, bRMSD, ftol, abstol);
825 tpx2methods(fn1, tex);
827 else if ((fn1 && !opt2fn_null("-f", NFILE, fnm)) || (!fn1 && fn2))
829 fprintf(stderr, "Please give me TWO run input (.tpr/.tpa/.tpb) files\n"
830 "or specify the -m flag to generate a methods.tex file\n");
833 fn1 = opt2fn_null("-e", NFILE, fnm);
834 fn2 = opt2fn_null("-e2", NFILE, fnm);
837 comp_enx(fn1, fn2, ftol, abstol, lastener);
841 chk_enx(ftp2fn(efEDR, NFILE, fnm));
845 fprintf(stderr, "Please give me TWO energy (.edr/.ene) files!\n");
848 if (ftp2bSet(efTPS, NFILE, fnm))
850 chk_tps(ftp2fn(efTPS, NFILE, fnm), vdw_fac, bon_lo, bon_hi);
853 if (ftp2bSet(efNDX, NFILE, fnm))
855 chk_ndx(ftp2fn(efNDX, NFILE, fnm));