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39 * \brief Implements gmx dump utility.
41 * \ingroup module_tools
54 #include "gromacs/commandline/cmdlineoptionsmodule.h"
55 #include "gromacs/fileio/checkpoint.h"
56 #include "gromacs/fileio/enxio.h"
57 #include "gromacs/fileio/filetypes.h"
58 #include "gromacs/fileio/gmxfio.h"
59 #include "gromacs/fileio/mtxio.h"
60 #include "gromacs/fileio/tngio.h"
61 #include "gromacs/fileio/tpxio.h"
62 #include "gromacs/fileio/trrio.h"
63 #include "gromacs/fileio/xtcio.h"
64 #include "gromacs/gmxpreprocess/gmxcpp.h"
65 #include "gromacs/math/vecdump.h"
66 #include "gromacs/mdrun/mdmodules.h"
67 #include "gromacs/mdtypes/forcerec.h"
68 #include "gromacs/mdtypes/inputrec.h"
69 #include "gromacs/mdtypes/md_enums.h"
70 #include "gromacs/mdtypes/state.h"
71 #include "gromacs/options/basicoptions.h"
72 #include "gromacs/options/filenameoption.h"
73 #include "gromacs/options/ioptionscontainer.h"
74 #include "gromacs/topology/mtop_util.h"
75 #include "gromacs/topology/topology.h"
76 #include "gromacs/trajectory/energyframe.h"
77 #include "gromacs/trajectory/trajectoryframe.h"
78 #include "gromacs/utility/arraysize.h"
79 #include "gromacs/utility/basedefinitions.h"
80 #include "gromacs/utility/fatalerror.h"
81 #include "gromacs/utility/futil.h"
82 #include "gromacs/utility/smalloc.h"
83 #include "gromacs/utility/txtdump.h"
92 void list_tpr(const char* fn,
93 gmx_bool bShowNumbers,
94 gmx_bool bShowParameters,
97 gmx_bool bOriginalInputrec)
105 TpxFileHeader tpx = readTpxHeader(fn, true);
108 read_tpx_state(fn, tpx.bIr ? &ir : nullptr, &state, tpx.bTop ? &mtop : nullptr);
109 if (tpx.bIr && !bOriginalInputrec)
111 MDModules().adjustInputrecBasedOnModules(&ir);
114 if (mdpfn && tpx.bIr)
116 gp = gmx_fio_fopen(mdpfn, "w");
117 pr_inputrec(gp, 0, nullptr, &ir, TRUE);
125 top = gmx_mtop_t_to_t_topology(&mtop, false);
128 if (available(stdout, &tpx, 0, fn))
131 pr_title(stdout, indent, fn);
132 pr_inputrec(stdout, 0, "inputrec", tpx.bIr ? &ir : nullptr, FALSE);
134 pr_tpxheader(stdout, indent, "header", &(tpx));
138 pr_mtop(stdout, indent, "topology", &(mtop), bShowNumbers, bShowParameters);
142 pr_top(stdout, indent, "topology", &(top), bShowNumbers, bShowParameters);
145 pr_rvecs(stdout, indent, "box", tpx.bBox ? state.box : nullptr, DIM);
146 pr_rvecs(stdout, indent, "box_rel", tpx.bBox ? state.box_rel : nullptr, DIM);
147 pr_rvecs(stdout, indent, "boxv", tpx.bBox ? state.boxv : nullptr, DIM);
148 pr_rvecs(stdout, indent, "pres_prev", tpx.bBox ? state.pres_prev : nullptr, DIM);
149 pr_rvecs(stdout, indent, "svir_prev", tpx.bBox ? state.svir_prev : nullptr, DIM);
150 pr_rvecs(stdout, indent, "fvir_prev", tpx.bBox ? state.fvir_prev : nullptr, DIM);
151 /* leave nosehoover_xi in for now to match the tpr version */
152 pr_doubles(stdout, indent, "nosehoover_xi", state.nosehoover_xi.data(), state.ngtc);
153 /*pr_doubles(stdout,indent,"nosehoover_vxi",state.nosehoover_vxi,state.ngtc);*/
154 /*pr_doubles(stdout,indent,"therm_integral",state.therm_integral,state.ngtc);*/
155 pr_rvecs(stdout, indent, "x", tpx.bX ? state.x.rvec_array() : nullptr, state.natoms);
156 pr_rvecs(stdout, indent, "v", tpx.bV ? state.v.rvec_array() : nullptr, state.natoms);
159 const SimulationGroups& groups = mtop.groups;
161 gmx::EnumerationArray<SimulationAtomGroupType, std::vector<int>> gcount;
162 for (auto group : keysOf(gcount))
164 gcount[group].resize(groups.groups[group].size());
167 for (int i = 0; (i < mtop.natoms); i++)
169 for (auto group : keysOf(gcount))
171 gcount[group][getGroupType(groups, group, i)]++;
174 printf("Group statistics\n");
175 for (auto group : keysOf(gcount))
178 printf("%-12s: ", shortName(group));
179 for (const auto& entry : gcount[group])
181 printf(" %5d", entry);
184 printf(" (total %d atoms)\n", atot);
189 //! Dump a topology file
190 void list_top(const char* fn)
193 // Legacy string length macro
196 char* cppopts[] = { nullptr };
198 status = cpp_open_file(fn, &handle, cppopts);
201 gmx_fatal(FARGS, "%s", cpp_error(&handle, status));
205 status = cpp_read_line(&handle, STRLEN, buf);
206 done = static_cast<int>(status == eCPP_EOF);
209 if (status != eCPP_OK)
211 gmx_fatal(FARGS, "%s", cpp_error(&handle, status));
219 status = cpp_close_file(&handle);
220 if (status != eCPP_OK)
222 gmx_fatal(FARGS, "%s", cpp_error(&handle, status));
227 void list_trr(const char* fn)
234 gmx_trr_header_t trrheader;
237 fpread = gmx_trr_open(fn, "r");
240 while (gmx_trr_read_frame_header(fpread, &trrheader, &bOK))
242 snew(x, trrheader.natoms);
243 snew(v, trrheader.natoms);
244 snew(f, trrheader.natoms);
245 if (gmx_trr_read_frame_data(fpread, &trrheader, trrheader.box_size ? box : nullptr,
246 trrheader.x_size ? x : nullptr, trrheader.v_size ? v : nullptr,
247 trrheader.f_size ? f : nullptr))
249 sprintf(buf, "%s frame %d", fn, nframe);
251 indent = pr_title(stdout, indent, buf);
252 pr_indent(stdout, indent);
253 fprintf(stdout, "natoms=%10d step=%10" PRId64 " time=%12.7e lambda=%10g\n",
254 trrheader.natoms, trrheader.step, trrheader.t, trrheader.lambda);
255 if (trrheader.box_size)
257 pr_rvecs(stdout, indent, "box", box, DIM);
259 if (trrheader.x_size)
261 pr_rvecs(stdout, indent, "x", x, trrheader.natoms);
263 if (trrheader.v_size)
265 pr_rvecs(stdout, indent, "v", v, trrheader.natoms);
267 if (trrheader.f_size)
269 pr_rvecs(stdout, indent, "f", f, trrheader.natoms);
274 fprintf(stderr, "\nWARNING: Incomplete frame: nr %d, t=%g\n", nframe, trrheader.t);
284 fprintf(stderr, "\nWARNING: Incomplete frame header: nr %d, t=%g\n", nframe, trrheader.t);
286 gmx_trr_close(fpread);
290 void list_xtc(const char* fn)
302 xd = open_xtc(fn, "r");
303 read_first_xtc(xd, &natoms, &step, &time, box, &x, &prec, &bOK);
308 sprintf(buf, "%s frame %d", fn, nframe);
310 indent = pr_title(stdout, indent, buf);
311 pr_indent(stdout, indent);
312 fprintf(stdout, "natoms=%10d step=%10" PRId64 " time=%12.7e prec=%10g\n", natoms, step,
314 pr_rvecs(stdout, indent, "box", box, DIM);
315 pr_rvecs(stdout, indent, "x", x, natoms);
317 } while (read_next_xtc(xd, natoms, &step, &time, box, x, &prec, &bOK) != 0);
320 fprintf(stderr, "\nWARNING: Incomplete frame at time %g\n", time);
328 /*! \brief Callback used by list_tng_for_gmx_dump. */
329 void list_tng_inner(const char* fn,
330 gmx_bool bFirstFrame,
334 int64_t n_values_per_frame,
345 sprintf(buf, "%s frame %" PRId64, fn, nframe);
347 indent = pr_title(stdout, indent, buf);
348 pr_indent(stdout, indent);
349 fprintf(stdout, "natoms=%10" PRId64 " step=%10" PRId64 " time=%12.7e", n_atoms, step, frame_time);
352 fprintf(stdout, " prec=%10g", prec);
354 fprintf(stdout, "\n");
356 pr_reals_of_dim(stdout, indent, block_name, values, n_atoms, n_values_per_frame);
362 void list_tng(const char* fn)
365 gmx_tng_trajectory_t tng;
367 int64_t i, *block_ids = nullptr, step, ndatablocks;
369 real* values = nullptr;
371 gmx_tng_open(fn, 'r', &tng);
372 gmx_print_tng_molecule_system(tng, stdout);
374 bOK = gmx_get_tng_data_block_types_of_next_frame(tng, -1, 0, nullptr, &step, &ndatablocks, &block_ids);
377 for (i = 0; i < ndatablocks; i++)
381 int64_t n_values_per_frame, n_atoms;
382 char block_name[STRLEN];
384 gmx_get_tng_data_next_frame_of_block_type(tng, block_ids[i], &values, &step,
385 &frame_time, &n_values_per_frame, &n_atoms,
386 &prec, block_name, STRLEN, &bOK);
389 /* Can't write any output because we don't know what
391 fprintf(stderr, "\nWARNING: Incomplete frame at time %g, will not write output\n",
396 list_tng_inner(fn, (0 == i), values, step, frame_time, n_values_per_frame, n_atoms,
397 prec, nframe, block_name);
401 } while (gmx_get_tng_data_block_types_of_next_frame(tng, step, 0, nullptr, &step, &ndatablocks,
411 GMX_UNUSED_VALUE(fn);
415 //! Dump a trajectory file
416 void list_trx(const char* fn)
420 case efXTC: list_xtc(fn); break;
421 case efTRR: list_trr(fn); break;
422 case efTNG: list_tng(fn); break;
424 fprintf(stderr, "File %s is of an unsupported type. Try using the command\n 'less %s'\n",
429 //! Dump an energy file
430 void list_ene(const char* fn)
434 gmx_enxnm_t* enm = nullptr;
439 printf("gmx dump: %s\n", fn);
440 in = open_enx(fn, "r");
441 do_enxnms(in, &nre, &enm);
444 printf("energy components:\n");
445 for (i = 0; (i < nre); i++)
447 printf("%5d %-24s (%s)\n", i, enm[i].name, enm[i].unit);
453 bCont = do_enx(in, fr);
457 printf("\n%24s %12.5e %12s %12s\n", "time:", fr->t, "step:", gmx_step_str(fr->step, buf));
458 printf("%24s %12s %12s %12s\n", "", "", "nsteps:", gmx_step_str(fr->nsteps, buf));
459 printf("%24s %12.5e %12s %12s\n", "delta_t:", fr->dt,
460 "sum steps:", gmx_step_str(fr->nsum, buf));
463 printf("%24s %12s %12s %12s\n", "Component", "Energy", "Av. Energy",
467 for (i = 0; (i < nre); i++)
469 printf("%24s %12.5e %12.5e %12.5e\n", enm[i].name, fr->ener[i].e,
470 fr->ener[i].eav, fr->ener[i].esum);
475 for (i = 0; (i < nre); i++)
477 printf("%24s %12.5e\n", enm[i].name, fr->ener[i].e);
481 for (b = 0; b < fr->nblock; b++)
483 const char* typestr = "";
485 t_enxblock* eb = &(fr->block[b]);
486 printf("Block data %2d (%3d subblocks, id=%d)\n", b, eb->nsub, eb->id);
490 typestr = enx_block_id_name[eb->id];
492 printf(" id='%s'\n", typestr);
493 for (i = 0; i < eb->nsub; i++)
495 t_enxsubblock* sb = &(eb->sub[i]);
496 printf(" Sub block %3d (%5d elems, type=%s) values:\n", i, sb->nr,
497 xdr_datatype_names[sb->type]);
501 case xdr_datatype_float:
502 for (j = 0; j < sb->nr; j++)
504 printf("%14d %8.4f\n", j, sb->fval[j]);
507 case xdr_datatype_double:
508 for (j = 0; j < sb->nr; j++)
510 printf("%14d %10.6f\n", j, sb->dval[j]);
513 case xdr_datatype_int:
514 for (j = 0; j < sb->nr; j++)
516 printf("%14d %10d\n", j, sb->ival[j]);
519 case xdr_datatype_int64:
520 for (j = 0; j < sb->nr; j++)
522 printf("%14d %s\n", j, gmx_step_str(sb->lval[j], buf));
525 case xdr_datatype_char:
526 for (j = 0; j < sb->nr; j++)
528 printf("%14d %1c\n", j, sb->cval[j]);
531 case xdr_datatype_string:
532 for (j = 0; j < sb->nr; j++)
534 printf("%14d %80s\n", j, sb->sval[j]);
537 default: gmx_incons("Unknown subblock type");
551 //! Dump a (Hessian) matrix file
552 void list_mtx(const char* fn)
554 int nrow, ncol, i, j, k;
555 real * full = nullptr, value;
556 gmx_sparsematrix_t* sparse = nullptr;
558 gmx_mtxio_read(fn, &nrow, &ncol, &full, &sparse);
562 snew(full, nrow * ncol);
563 for (i = 0; i < nrow * ncol; i++)
568 for (i = 0; i < sparse->nrow; i++)
570 for (j = 0; j < sparse->ndata[i]; j++)
572 k = sparse->data[i][j].col;
573 value = sparse->data[i][j].value;
574 full[i * ncol + k] = value;
575 full[k * ncol + i] = value;
578 gmx_sparsematrix_destroy(sparse);
581 printf("%d %d\n", nrow, ncol);
582 for (i = 0; i < nrow; i++)
584 for (j = 0; j < ncol; j++)
586 printf(" %g", full[i * ncol + j]);
594 class Dump : public ICommandLineOptionsModule
599 // From ICommandLineOptionsModule
600 void init(CommandLineModuleSettings* /*settings*/) override {}
602 void initOptions(IOptionsContainer* options, ICommandLineOptionsModuleSettings* settings) override;
604 void optionsFinished() override;
609 //! Commandline options
611 bool bShowNumbers_ = true;
612 bool bShowParams_ = false;
613 bool bSysTop_ = false;
614 bool bOriginalInputrec_ = false;
616 //! Commandline file options
618 std::string inputTprFilename_;
619 std::string inputTrajectoryFilename_;
620 std::string inputEnergyFilename_;
621 std::string inputCheckpointFilename_;
622 std::string inputTopologyFilename_;
623 std::string inputMatrixFilename_;
624 std::string outputMdpFilename_;
628 void Dump::initOptions(IOptionsContainer* options, ICommandLineOptionsModuleSettings* settings)
630 const char* desc[] = { "[THISMODULE] reads a run input file ([REF].tpr[ref]),",
631 "a trajectory ([REF].trr[ref]/[REF].xtc[ref]/[TT]tng[tt]), an energy",
632 "file ([REF].edr[ref]), a checkpoint file ([REF].cpt[ref])",
633 "or topology file ([REF].top[ref])",
634 "and prints that to standard output in a readable format.",
635 "This program is essential for checking your run input file in case of",
637 settings->setHelpText(desc);
639 const char* bugs[] = {
640 "The [REF].mdp[ref] file produced by [TT]-om[tt] can not be read by grompp."
642 settings->setBugText(bugs);
643 // TODO If this ancient note acknowledging a bug is still true,
644 // fix it or block that run path:
645 // Position restraint output from -sys -s is broken
648 FileNameOption("s").filetype(eftRunInput).inputFile().store(&inputTprFilename_).description("Run input file to dump"));
649 options->addOption(FileNameOption("f")
650 .filetype(eftTrajectory)
652 .store(&inputTrajectoryFilename_)
653 .description("Trajectory file to dump"));
655 FileNameOption("e").filetype(eftEnergy).inputFile().store(&inputEnergyFilename_).description("Energy file to dump"));
657 FileNameOption("cp").legacyType(efCPT).inputFile().store(&inputCheckpointFilename_).description("Checkpoint file to dump"));
659 FileNameOption("p").legacyType(efTOP).inputFile().store(&inputTopologyFilename_).description("Topology file to dump"));
661 FileNameOption("mtx").legacyType(efMTX).inputFile().store(&inputMatrixFilename_).description("Hessian matrix to dump"));
662 options->addOption(FileNameOption("om")
665 .store(&outputMdpFilename_)
666 .description("grompp input file from run input file"));
669 BooleanOption("nr").store(&bShowNumbers_).defaultValue(true).description("Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)"));
671 BooleanOption("param").store(&bShowParams_).defaultValue(false).description("Show parameters for each bonded interaction (for comparing dumps, it is useful to combine this with -nonr)"));
673 BooleanOption("sys").store(&bShowParams_).defaultValue(false).description("List the atoms and bonded interactions for the whole system instead of for each molecule type"));
675 BooleanOption("orgir").store(&bShowParams_).defaultValue(false).description("Show input parameters from tpr as they were written by the version that produced the file, instead of how the current version reads them"));
678 void Dump::optionsFinished()
680 // TODO Currently gmx dump ignores user input that seeks to dump
681 // multiple files. Here, we could enforce that the user only asks
687 if (!inputTprFilename_.empty())
689 list_tpr(inputTprFilename_.c_str(), bShowNumbers_, bShowParams_,
690 outputMdpFilename_.empty() ? nullptr : outputMdpFilename_.c_str(), bSysTop_,
693 else if (!inputTrajectoryFilename_.empty())
695 list_trx(inputTrajectoryFilename_.c_str());
697 else if (!inputEnergyFilename_.empty())
699 list_ene(inputEnergyFilename_.c_str());
701 else if (!inputCheckpointFilename_.empty())
703 list_checkpoint(inputCheckpointFilename_.c_str(), stdout);
705 else if (!inputTopologyFilename_.empty())
707 list_top(inputTopologyFilename_.c_str());
709 else if (!inputMatrixFilename_.empty())
711 list_mtx(inputMatrixFilename_.c_str());
719 const char DumpInfo::name[] = "dump";
720 const char DumpInfo::shortDescription[] = "Make binary files human readable";
721 ICommandLineOptionsModulePointer DumpInfo::create()
723 return std::make_unique<Dump>();