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46 #include "gromacs/commandline/pargs.h"
47 #include "gromacs/fileio/checkpoint.h"
48 #include "gromacs/fileio/enxio.h"
49 #include "gromacs/fileio/gmxfio.h"
50 #include "gromacs/fileio/mtxio.h"
51 #include "gromacs/fileio/tngio.h"
52 #include "gromacs/fileio/tpxio.h"
53 #include "gromacs/fileio/trrio.h"
54 #include "gromacs/fileio/xtcio.h"
55 #include "gromacs/gmxpreprocess/gmxcpp.h"
56 #include "gromacs/linearalgebra/sparsematrix.h"
57 #include "gromacs/math/vecdump.h"
58 #include "gromacs/mdrunutility/mdmodules.h"
59 #include "gromacs/mdtypes/forcerec.h"
60 #include "gromacs/mdtypes/inputrec.h"
61 #include "gromacs/mdtypes/md_enums.h"
62 #include "gromacs/mdtypes/state.h"
63 #include "gromacs/topology/mtop_util.h"
64 #include "gromacs/topology/topology.h"
65 #include "gromacs/trajectory/trajectoryframe.h"
66 #include "gromacs/utility/arraysize.h"
67 #include "gromacs/utility/basedefinitions.h"
68 #include "gromacs/utility/fatalerror.h"
69 #include "gromacs/utility/futil.h"
70 #include "gromacs/utility/smalloc.h"
71 #include "gromacs/utility/txtdump.h"
73 static void list_tpx(const char *fn,
74 gmx_bool bShowNumbers,
75 gmx_bool bShowParameters,
80 int indent, i, j, **gcount, atot;
82 t_inputrec *ir = nullptr;
88 read_tpxheader(fn, &tpx, TRUE);
89 gmx::MDModules mdModules;
92 ir = mdModules.inputrec();
97 tpx.bTop ? &mtop : nullptr);
100 mdModules.assignOptionsToModulesFromTpr();
103 if (mdpfn && tpx.bIr)
105 gp = gmx_fio_fopen(mdpfn, "w");
106 pr_inputrec(gp, 0, nullptr, ir, TRUE);
114 top = gmx_mtop_t_to_t_topology(&mtop, false);
117 if (available(stdout, &tpx, 0, fn))
120 pr_title(stdout, indent, fn);
121 pr_inputrec(stdout, 0, "inputrec", ir, FALSE);
123 pr_tpxheader(stdout, indent, "header", &(tpx));
127 pr_mtop(stdout, indent, "topology", &(mtop), bShowNumbers, bShowParameters);
131 pr_top(stdout, indent, "topology", &(top), bShowNumbers, bShowParameters);
134 pr_rvecs(stdout, indent, "box", tpx.bBox ? state.box : nullptr, DIM);
135 pr_rvecs(stdout, indent, "box_rel", tpx.bBox ? state.box_rel : nullptr, DIM);
136 pr_rvecs(stdout, indent, "boxv", tpx.bBox ? state.boxv : nullptr, DIM);
137 pr_rvecs(stdout, indent, "pres_prev", tpx.bBox ? state.pres_prev : nullptr, DIM);
138 pr_rvecs(stdout, indent, "svir_prev", tpx.bBox ? state.svir_prev : nullptr, DIM);
139 pr_rvecs(stdout, indent, "fvir_prev", tpx.bBox ? state.fvir_prev : nullptr, DIM);
140 /* leave nosehoover_xi in for now to match the tpr version */
141 pr_doubles(stdout, indent, "nosehoover_xi", state.nosehoover_xi.data(), state.ngtc);
142 /*pr_doubles(stdout,indent,"nosehoover_vxi",state.nosehoover_vxi,state.ngtc);*/
143 /*pr_doubles(stdout,indent,"therm_integral",state.therm_integral,state.ngtc);*/
144 pr_rvecs(stdout, indent, "x", tpx.bX ? as_rvec_array(state.x.data()) : nullptr, state.natoms);
145 pr_rvecs(stdout, indent, "v", tpx.bV ? as_rvec_array(state.v.data()) : nullptr, state.natoms);
148 groups = &mtop.groups;
151 for (i = 0; (i < egcNR); i++)
153 snew(gcount[i], groups->grps[i].nr);
156 for (i = 0; (i < mtop.natoms); i++)
158 for (j = 0; (j < egcNR); j++)
160 gcount[j][ggrpnr(groups, j, i)]++;
163 printf("Group statistics\n");
164 for (i = 0; (i < egcNR); i++)
167 printf("%-12s: ", gtypes[i]);
168 for (j = 0; (j < groups->grps[i].nr); j++)
170 printf(" %5d", gcount[i][j]);
171 atot += gcount[i][j];
173 printf(" (total %d atoms)\n", atot);
180 static void list_top(const char *fn)
186 char *cppopts[] = { nullptr };
188 status = cpp_open_file(fn, &handle, cppopts);
191 gmx_fatal(FARGS, cpp_error(&handle, status));
195 status = cpp_read_line(&handle, BUFLEN, buf);
196 done = (status == eCPP_EOF);
199 if (status != eCPP_OK)
201 gmx_fatal(FARGS, cpp_error(&handle, status));
210 status = cpp_close_file(&handle);
211 if (status != eCPP_OK)
213 gmx_fatal(FARGS, cpp_error(&handle, status));
217 static void list_trr(const char *fn)
224 gmx_trr_header_t trrheader;
227 fpread = gmx_trr_open(fn, "r");
230 while (gmx_trr_read_frame_header(fpread, &trrheader, &bOK))
232 snew(x, trrheader.natoms);
233 snew(v, trrheader.natoms);
234 snew(f, trrheader.natoms);
235 if (gmx_trr_read_frame_data(fpread, &trrheader,
236 trrheader.box_size ? box : nullptr,
237 trrheader.x_size ? x : nullptr,
238 trrheader.v_size ? v : nullptr,
239 trrheader.f_size ? f : nullptr))
241 sprintf(buf, "%s frame %d", fn, nframe);
243 indent = pr_title(stdout, indent, buf);
244 pr_indent(stdout, indent);
245 fprintf(stdout, "natoms=%10d step=%10" GMX_PRId64 " time=%12.7e lambda=%10g\n",
246 trrheader.natoms, trrheader.step, trrheader.t, trrheader.lambda);
247 if (trrheader.box_size)
249 pr_rvecs(stdout, indent, "box", box, DIM);
251 if (trrheader.x_size)
253 pr_rvecs(stdout, indent, "x", x, trrheader.natoms);
255 if (trrheader.v_size)
257 pr_rvecs(stdout, indent, "v", v, trrheader.natoms);
259 if (trrheader.f_size)
261 pr_rvecs(stdout, indent, "f", f, trrheader.natoms);
266 fprintf(stderr, "\nWARNING: Incomplete frame: nr %d, t=%g\n",
267 nframe, trrheader.t);
277 fprintf(stderr, "\nWARNING: Incomplete frame header: nr %d, t=%g\n",
278 nframe, trrheader.t);
280 gmx_trr_close(fpread);
283 void list_xtc(const char *fn)
295 xd = open_xtc(fn, "r");
296 read_first_xtc(xd, &natoms, &step, &time, box, &x, &prec, &bOK);
301 sprintf(buf, "%s frame %d", fn, nframe);
303 indent = pr_title(stdout, indent, buf);
304 pr_indent(stdout, indent);
305 fprintf(stdout, "natoms=%10d step=%10" GMX_PRId64 " time=%12.7e prec=%10g\n",
306 natoms, step, time, prec);
307 pr_rvecs(stdout, indent, "box", box, DIM);
308 pr_rvecs(stdout, indent, "x", x, natoms);
311 while (read_next_xtc(xd, natoms, &step, &time, box, x, &prec, &bOK));
314 fprintf(stderr, "\nWARNING: Incomplete frame at time %g\n", time);
320 /*! \brief Callback used by list_tng_for_gmx_dump. */
321 static void list_tng_inner(const char *fn,
322 gmx_bool bFirstFrame,
326 gmx_int64_t n_values_per_frame,
337 sprintf(buf, "%s frame %" GMX_PRId64, fn, nframe);
339 indent = pr_title(stdout, indent, buf);
340 pr_indent(stdout, indent);
341 fprintf(stdout, "natoms=%10" GMX_PRId64 " step=%10" GMX_PRId64 " time=%12.7e",
342 n_atoms, step, frame_time);
345 fprintf(stdout, " prec=%10g", prec);
347 fprintf(stdout, "\n");
349 pr_reals_of_dim(stdout, indent, block_name, values, n_atoms, n_values_per_frame);
352 static void list_tng(const char gmx_unused *fn)
355 tng_trajectory_t tng;
356 gmx_int64_t nframe = 0;
357 gmx_int64_t i, *block_ids = nullptr, step, ndatablocks;
359 real *values = nullptr;
361 gmx_tng_open(fn, 'r', &tng);
362 gmx_print_tng_molecule_system(tng, stdout);
364 bOK = gmx_get_tng_data_block_types_of_next_frame(tng, -1,
371 for (i = 0; i < ndatablocks; i++)
375 gmx_int64_t n_values_per_frame, n_atoms;
376 char block_name[STRLEN];
378 gmx_get_tng_data_next_frame_of_block_type(tng, block_ids[i], &values,
380 &n_values_per_frame, &n_atoms,
382 block_name, STRLEN, &bOK);
385 /* Can't write any output because we don't know what
387 fprintf(stderr, "\nWARNING: Incomplete frame at time %g, will not write output\n", frame_time);
391 list_tng_inner(fn, (0 == i), values, step, frame_time,
392 n_values_per_frame, n_atoms, prec, nframe, block_name);
397 while (gmx_get_tng_data_block_types_of_next_frame(tng, step,
413 void list_trx(const char *fn)
427 fprintf(stderr, "File %s is of an unsupported type. Try using the command\n 'less %s'\n",
432 void list_ene(const char *fn)
436 gmx_enxnm_t *enm = nullptr;
441 printf("gmx dump: %s\n", fn);
442 in = open_enx(fn, "r");
443 do_enxnms(in, &nre, &enm);
446 printf("energy components:\n");
447 for (i = 0; (i < nre); i++)
449 printf("%5d %-24s (%s)\n", i, enm[i].name, enm[i].unit);
455 bCont = do_enx(in, fr);
459 printf("\n%24s %12.5e %12s %12s\n", "time:",
460 fr->t, "step:", gmx_step_str(fr->step, buf));
461 printf("%24s %12s %12s %12s\n",
462 "", "", "nsteps:", gmx_step_str(fr->nsteps, buf));
463 printf("%24s %12.5e %12s %12s\n",
464 "delta_t:", fr->dt, "sum steps:", gmx_step_str(fr->nsum, buf));
467 printf("%24s %12s %12s %12s\n",
468 "Component", "Energy", "Av. Energy", "Sum Energy");
471 for (i = 0; (i < nre); i++)
473 printf("%24s %12.5e %12.5e %12.5e\n",
474 enm[i].name, fr->ener[i].e, fr->ener[i].eav,
480 for (i = 0; (i < nre); i++)
482 printf("%24s %12.5e\n",
483 enm[i].name, fr->ener[i].e);
487 for (b = 0; b < fr->nblock; b++)
489 const char *typestr = "";
491 t_enxblock *eb = &(fr->block[b]);
492 printf("Block data %2d (%3d subblocks, id=%d)\n",
493 b, eb->nsub, eb->id);
497 typestr = enx_block_id_name[eb->id];
499 printf(" id='%s'\n", typestr);
500 for (i = 0; i < eb->nsub; i++)
502 t_enxsubblock *sb = &(eb->sub[i]);
503 printf(" Sub block %3d (%5d elems, type=%s) values:\n",
504 i, sb->nr, xdr_datatype_names[sb->type]);
508 case xdr_datatype_float:
509 for (j = 0; j < sb->nr; j++)
511 printf("%14d %8.4f\n", j, sb->fval[j]);
514 case xdr_datatype_double:
515 for (j = 0; j < sb->nr; j++)
517 printf("%14d %10.6f\n", j, sb->dval[j]);
520 case xdr_datatype_int:
521 for (j = 0; j < sb->nr; j++)
523 printf("%14d %10d\n", j, sb->ival[j]);
526 case xdr_datatype_int64:
527 for (j = 0; j < sb->nr; j++)
530 j, gmx_step_str(sb->lval[j], buf));
533 case xdr_datatype_char:
534 for (j = 0; j < sb->nr; j++)
536 printf("%14d %1c\n", j, sb->cval[j]);
539 case xdr_datatype_string:
540 for (j = 0; j < sb->nr; j++)
542 printf("%14d %80s\n", j, sb->sval[j]);
546 gmx_incons("Unknown subblock type");
561 static void list_mtx(const char *fn)
563 int nrow, ncol, i, j, k;
564 real *full = nullptr, value;
565 gmx_sparsematrix_t * sparse = nullptr;
567 gmx_mtxio_read(fn, &nrow, &ncol, &full, &sparse);
571 snew(full, nrow*ncol);
572 for (i = 0; i < nrow*ncol; i++)
577 for (i = 0; i < sparse->nrow; i++)
579 for (j = 0; j < sparse->ndata[i]; j++)
581 k = sparse->data[i][j].col;
582 value = sparse->data[i][j].value;
583 full[i*ncol+k] = value;
584 full[k*ncol+i] = value;
587 gmx_sparsematrix_destroy(sparse);
590 printf("%d %d\n", nrow, ncol);
591 for (i = 0; i < nrow; i++)
593 for (j = 0; j < ncol; j++)
595 printf(" %g", full[i*ncol+j]);
603 int gmx_dump(int argc, char *argv[])
605 const char *desc[] = {
606 "[THISMODULE] reads a run input file ([REF].tpr[ref]),",
607 "a trajectory ([REF].trr[ref]/[REF].xtc[ref]/[TT]/tng[tt]), an energy",
608 "file ([REF].edr[ref]) or a checkpoint file ([REF].cpt[ref])",
609 "and prints that to standard output in a readable format.",
610 "This program is essential for checking your run input file in case of",
612 "The program can also preprocess a topology to help finding problems.",
613 "Note that currently setting [TT]GMXLIB[tt] is the only way to customize",
614 "directories used for searching include files.",
616 const char *bugs[] = {
617 "Position restraint output from -sys -s is broken"
620 { efTPR, "-s", nullptr, ffOPTRD },
621 { efTRX, "-f", nullptr, ffOPTRD },
622 { efEDR, "-e", nullptr, ffOPTRD },
623 { efCPT, nullptr, nullptr, ffOPTRD },
624 { efTOP, "-p", nullptr, ffOPTRD },
625 { efMTX, "-mtx", "hessian", ffOPTRD },
626 { efMDP, "-om", nullptr, ffOPTWR }
628 #define NFILE asize(fnm)
630 gmx_output_env_t *oenv;
631 /* Command line options */
632 static gmx_bool bShowNumbers = TRUE;
633 static gmx_bool bShowParams = FALSE;
634 static gmx_bool bSysTop = FALSE;
636 { "-nr", FALSE, etBOOL, {&bShowNumbers}, "Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)" },
637 { "-param", FALSE, etBOOL, {&bShowParams}, "Show parameters for each bonded interaction (for comparing dumps, it is useful to combine this with -nonr)" },
638 { "-sys", FALSE, etBOOL, {&bSysTop}, "List the atoms and bonded interactions for the whole system instead of for each molecule type" }
641 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
642 asize(desc), desc, asize(bugs), bugs, &oenv))
648 if (ftp2bSet(efTPR, NFILE, fnm))
650 list_tpx(ftp2fn(efTPR, NFILE, fnm), bShowNumbers, bShowParams,
651 ftp2fn_null(efMDP, NFILE, fnm), bSysTop);
653 else if (ftp2bSet(efTRX, NFILE, fnm))
655 list_trx(ftp2fn(efTRX, NFILE, fnm));
657 else if (ftp2bSet(efEDR, NFILE, fnm))
659 list_ene(ftp2fn(efEDR, NFILE, fnm));
661 else if (ftp2bSet(efCPT, NFILE, fnm))
663 list_checkpoint(ftp2fn(efCPT, NFILE, fnm), stdout);
665 else if (ftp2bSet(efTOP, NFILE, fnm))
667 list_top(ftp2fn(efTOP, NFILE, fnm));
669 else if (ftp2bSet(efMTX, NFILE, fnm))
671 list_mtx(ftp2fn(efMTX, NFILE, fnm));