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47 #include "gromacs/commandline/pargs.h"
50 #include "gmx_fatal.h"
54 #include "gromacs/gmxpreprocess/gmxcpp.h"
55 #include "checkpoint.h"
56 #include "mtop_util.h"
57 #include "gromacs/fileio/xtcio.h"
58 #include "gromacs/fileio/enxio.h"
59 #include "gromacs/fileio/gmxfio.h"
60 #include "gromacs/fileio/tpxio.h"
61 #include "gromacs/fileio/trnio.h"
62 #include "gromacs/fileio/futil.h"
63 #include "gromacs/fileio/tngio_for_tools.h"
69 #include "gromacs/linearalgebra/mtxio.h"
70 #include "gromacs/linearalgebra/sparsematrix.h"
73 static void list_tpx(const char *fn, gmx_bool bShowNumbers, const char *mdpfn,
77 int fp, indent, i, j, **gcount, atot;
86 read_tpxheader(fn, &tpx, TRUE, NULL, NULL);
90 &state, tpx.bF ? f : NULL,
91 tpx.bTop ? &mtop : NULL);
95 gp = gmx_fio_fopen(mdpfn, "w");
96 pr_inputrec(gp, 0, NULL, &(ir), TRUE);
104 top = gmx_mtop_t_to_t_topology(&mtop);
107 if (available(stdout, &tpx, 0, fn))
110 indent = pr_title(stdout, indent, fn);
111 pr_inputrec(stdout, 0, "inputrec", tpx.bIr ? &(ir) : NULL, FALSE);
114 pr_header(stdout, indent, "header", &(tpx));
118 pr_mtop(stdout, indent, "topology", &(mtop), bShowNumbers);
122 pr_top(stdout, indent, "topology", &(top), bShowNumbers);
125 pr_rvecs(stdout, indent, "box", tpx.bBox ? state.box : NULL, DIM);
126 pr_rvecs(stdout, indent, "box_rel", tpx.bBox ? state.box_rel : NULL, DIM);
127 pr_rvecs(stdout, indent, "boxv", tpx.bBox ? state.boxv : NULL, DIM);
128 pr_rvecs(stdout, indent, "pres_prev", tpx.bBox ? state.pres_prev : NULL, DIM);
129 pr_rvecs(stdout, indent, "svir_prev", tpx.bBox ? state.svir_prev : NULL, DIM);
130 pr_rvecs(stdout, indent, "fvir_prev", tpx.bBox ? state.fvir_prev : NULL, DIM);
131 /* leave nosehoover_xi in for now to match the tpr version */
132 pr_doubles(stdout, indent, "nosehoover_xi", state.nosehoover_xi, state.ngtc);
133 /*pr_doubles(stdout,indent,"nosehoover_vxi",state.nosehoover_vxi,state.ngtc);*/
134 /*pr_doubles(stdout,indent,"therm_integral",state.therm_integral,state.ngtc);*/
135 pr_rvecs(stdout, indent, "x", tpx.bX ? state.x : NULL, state.natoms);
136 pr_rvecs(stdout, indent, "v", tpx.bV ? state.v : NULL, state.natoms);
139 pr_rvecs(stdout, indent, "f", f, state.natoms);
143 groups = &mtop.groups;
146 for (i = 0; (i < egcNR); i++)
148 snew(gcount[i], groups->grps[i].nr);
151 for (i = 0; (i < mtop.natoms); i++)
153 for (j = 0; (j < egcNR); j++)
155 gcount[j][ggrpnr(groups, j, i)]++;
158 printf("Group statistics\n");
159 for (i = 0; (i < egcNR); i++)
162 printf("%-12s: ", gtypes[i]);
163 for (j = 0; (j < groups->grps[i].nr); j++)
165 printf(" %5d", gcount[i][j]);
166 atot += gcount[i][j];
168 printf(" (total %d atoms)\n", atot);
177 static void list_top(const char *fn)
183 char *cppopts[] = { NULL };
185 status = cpp_open_file(fn, &handle, cppopts);
188 gmx_fatal(FARGS, cpp_error(&handle, status));
192 status = cpp_read_line(&handle, BUFLEN, buf);
193 done = (status == eCPP_EOF);
196 if (status != eCPP_OK)
198 gmx_fatal(FARGS, cpp_error(&handle, status));
207 status = cpp_close_file(&handle);
208 if (status != eCPP_OK)
210 gmx_fatal(FARGS, cpp_error(&handle, status));
214 static void list_trn(const char *fn)
216 t_fileio *fpread, *fpwrite;
224 fpread = open_trn(fn, "r");
225 fpwrite = open_tpx(NULL, "w");
226 gmx_fio_setdebug(fpwrite, TRUE);
229 while (fread_trnheader(fpread, &trn, &bOK))
234 if (fread_htrn(fpread, &trn,
235 trn.box_size ? box : NULL,
236 trn.x_size ? x : NULL,
237 trn.v_size ? v : NULL,
238 trn.f_size ? f : NULL))
240 sprintf(buf, "%s frame %d", fn, nframe);
242 indent = pr_title(stdout, indent, buf);
243 pr_indent(stdout, indent);
244 fprintf(stdout, "natoms=%10d step=%10d time=%12.7e lambda=%10g\n",
245 trn.natoms, trn.step, trn.t, trn.lambda);
248 pr_rvecs(stdout, indent, "box", box, DIM);
252 pr_rvecs(stdout, indent, "x", x, trn.natoms);
256 pr_rvecs(stdout, indent, "v", v, trn.natoms);
260 pr_rvecs(stdout, indent, "f", f, trn.natoms);
265 fprintf(stderr, "\nWARNING: Incomplete frame: nr %d, t=%g\n",
276 fprintf(stderr, "\nWARNING: Incomplete frame header: nr %d, t=%g\n",
283 void list_xtc(const char *fn, gmx_bool bXVG)
290 int nframe, natoms, step;
294 xd = open_xtc(fn, "r");
295 read_first_xtc(xd, &natoms, &step, &time, box, &x, &prec, &bOK);
304 fprintf(stdout, "%g", time);
305 for (i = 0; i < natoms; i++)
307 for (d = 0; d < DIM; d++)
309 fprintf(stdout, " %g", x[i][d]);
312 fprintf(stdout, "\n");
316 sprintf(buf, "%s frame %d", fn, nframe);
318 indent = pr_title(stdout, indent, buf);
319 pr_indent(stdout, indent);
320 fprintf(stdout, "natoms=%10d step=%10d time=%12.7e prec=%10g\n",
321 natoms, step, time, prec);
322 pr_rvecs(stdout, indent, "box", box, DIM);
323 pr_rvecs(stdout, indent, "x", x, natoms);
327 while (read_next_xtc(xd, natoms, &step, &time, box, x, &prec, &bOK));
330 fprintf(stderr, "\nWARNING: Incomplete frame at time %g\n", time);
336 /* Callback used by list_tng_for_gmx_dump. */
337 void list_tng_inner(const char *fn,
338 gmx_bool bFirstFrame,
343 gmx_int64_t n_values_per_frame,
359 fprintf(stdout, "%g", (real)frame_time);
361 for (j = 0; j < n_atoms; j++)
363 for (d = 0; d < DIM; d++)
365 fprintf(stdout, " %g", values[j * DIM + d]);
368 fprintf(stdout, "\n");
374 sprintf(buf, "%s frame %" GMX_PRId64, fn, nframe);
376 indent = pr_title(stdout, indent, buf);
377 pr_indent(stdout, indent);
378 fprintf(stdout, "natoms=%10" GMX_PRId64 " step=%10" GMX_PRId64 " time=%12.7e",
379 n_atoms, step, frame_time);
382 fprintf(stdout, " prec=%10g", prec);
384 fprintf(stdout, "\n");
386 pr_reals_of_dim(stdout, indent, block_name, values, n_atoms, n_values_per_frame);
390 void list_trx(const char *fn, gmx_bool bXVG)
399 else if ((ftp == efTRR) || (ftp == efTRJ))
403 else if (ftp == efTNG)
405 list_tng_for_gmx_dump(fn, bXVG);
409 fprintf(stderr, "File %s is of an unsupported type. Try using the command\n 'less %s'\n",
414 void list_ene(const char *fn)
419 gmx_enxnm_t *enm = NULL;
425 printf("gmx dump: %s\n", fn);
426 in = open_enx(fn, "r");
427 do_enxnms(in, &nre, &enm);
430 printf("energy components:\n");
431 for (i = 0; (i < nre); i++)
433 printf("%5d %-24s (%s)\n", i, enm[i].name, enm[i].unit);
440 bCont = do_enx(in, fr);
444 printf("\n%24s %12.5e %12s %12s\n", "time:",
445 fr->t, "step:", gmx_step_str(fr->step, buf));
446 printf("%24s %12s %12s %12s\n",
447 "", "", "nsteps:", gmx_step_str(fr->nsteps, buf));
448 printf("%24s %12.5e %12s %12s\n",
449 "delta_t:", fr->dt, "sum steps:", gmx_step_str(fr->nsum, buf));
452 printf("%24s %12s %12s %12s\n",
453 "Component", "Energy", "Av. Energy", "Sum Energy");
456 for (i = 0; (i < nre); i++)
458 printf("%24s %12.5e %12.5e %12.5e\n",
459 enm[i].name, fr->ener[i].e, fr->ener[i].eav,
465 for (i = 0; (i < nre); i++)
467 printf("%24s %12.5e\n",
468 enm[i].name, fr->ener[i].e);
472 for (b = 0; b < fr->nblock; b++)
474 const char *typestr = "";
476 t_enxblock *eb = &(fr->block[b]);
477 printf("Block data %2d (%3d subblocks, id=%d)\n",
478 b, eb->nsub, eb->id);
482 typestr = enx_block_id_name[eb->id];
484 printf(" id='%s'\n", typestr);
485 for (i = 0; i < eb->nsub; i++)
487 t_enxsubblock *sb = &(eb->sub[i]);
488 printf(" Sub block %3d (%5d elems, type=%s) values:\n",
489 i, sb->nr, xdr_datatype_names[sb->type]);
493 case xdr_datatype_float:
494 for (j = 0; j < sb->nr; j++)
496 printf("%14d %8.4f\n", j, sb->fval[j]);
499 case xdr_datatype_double:
500 for (j = 0; j < sb->nr; j++)
502 printf("%14d %10.6f\n", j, sb->dval[j]);
505 case xdr_datatype_int:
506 for (j = 0; j < sb->nr; j++)
508 printf("%14d %10d\n", j, sb->ival[j]);
511 case xdr_datatype_int64:
512 for (j = 0; j < sb->nr; j++)
515 j, gmx_step_str(sb->lval[j], buf));
518 case xdr_datatype_char:
519 for (j = 0; j < sb->nr; j++)
521 printf("%14d %1c\n", j, sb->cval[j]);
524 case xdr_datatype_string:
525 for (j = 0; j < sb->nr; j++)
527 printf("%14d %80s\n", j, sb->sval[j]);
531 gmx_incons("Unknown subblock type");
546 static void list_mtx(const char *fn)
548 int nrow, ncol, i, j, k;
549 real *full = NULL, value;
550 gmx_sparsematrix_t * sparse = NULL;
552 gmx_mtxio_read(fn, &nrow, &ncol, &full, &sparse);
556 snew(full, nrow*ncol);
557 for (i = 0; i < nrow*ncol; i++)
562 for (i = 0; i < sparse->nrow; i++)
564 for (j = 0; j < sparse->ndata[i]; j++)
566 k = sparse->data[i][j].col;
567 value = sparse->data[i][j].value;
568 full[i*ncol+k] = value;
569 full[k*ncol+i] = value;
572 gmx_sparsematrix_destroy(sparse);
575 printf("%d %d\n", nrow, ncol);
576 for (i = 0; i < nrow; i++)
578 for (j = 0; j < ncol; j++)
580 printf(" %g", full[i*ncol+j]);
588 int gmx_dump(int argc, char *argv[])
590 const char *desc[] = {
591 "[THISMODULE] reads a run input file ([TT].tpa[tt]/[TT].tpr[tt]/[TT].tpb[tt]),",
592 "a trajectory ([TT].trj[tt]/[TT].trr[tt]/[TT].xtc[tt]), an energy",
593 "file ([TT].ene[tt]/[TT].edr[tt]), or a checkpoint file ([TT].cpt[tt])",
594 "and prints that to standard output in a readable format.",
595 "This program is essential for checking your run input file in case of",
597 "The program can also preprocess a topology to help finding problems.",
598 "Note that currently setting [TT]GMXLIB[tt] is the only way to customize",
599 "directories used for searching include files.",
601 const char *bugs[] = {
602 "Position restraint output from -sys -s is broken"
605 { efTPX, "-s", NULL, ffOPTRD },
606 { efTRX, "-f", NULL, ffOPTRD },
607 { efEDR, "-e", NULL, ffOPTRD },
608 { efCPT, NULL, NULL, ffOPTRD },
609 { efTOP, "-p", NULL, ffOPTRD },
610 { efMTX, "-mtx", "hessian", ffOPTRD },
611 { efMDP, "-om", NULL, ffOPTWR }
613 #define NFILE asize(fnm)
616 /* Command line options */
617 static gmx_bool bXVG = FALSE;
618 static gmx_bool bShowNumbers = TRUE;
619 static gmx_bool bSysTop = FALSE;
621 { "-xvg", FALSE, etBOOL, {&bXVG}, "HIDDENXVG layout for xtc" },
622 { "-nr", FALSE, etBOOL, {&bShowNumbers}, "Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)" },
623 { "-sys", FALSE, etBOOL, {&bSysTop}, "List the atoms and bonded interactions for the whole system instead of for each molecule type" }
626 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
627 asize(desc), desc, asize(bugs), bugs, &oenv))
633 if (ftp2bSet(efTPX, NFILE, fnm))
635 list_tpx(ftp2fn(efTPX, NFILE, fnm), bShowNumbers,
636 ftp2fn_null(efMDP, NFILE, fnm), bSysTop);
638 else if (ftp2bSet(efTRX, NFILE, fnm))
640 list_trx(ftp2fn(efTRX, NFILE, fnm), bXVG);
642 else if (ftp2bSet(efEDR, NFILE, fnm))
644 list_ene(ftp2fn(efEDR, NFILE, fnm));
646 else if (ftp2bSet(efCPT, NFILE, fnm))
648 list_checkpoint(ftp2fn(efCPT, NFILE, fnm), stdout);
650 else if (ftp2bSet(efTOP, NFILE, fnm))
652 list_top(ftp2fn(efTOP, NFILE, fnm));
654 else if (ftp2bSet(efMTX, NFILE, fnm))
656 list_mtx(ftp2fn(efMTX, NFILE, fnm));