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46 #include "tng/tng_io.h"
49 #include "gromacs/fileio/gmxfio.h"
50 #include "gromacs/legacyheaders/copyrite.h"
51 #include "gromacs/legacyheaders/types/ifunc.h"
52 #include "gromacs/math/units.h"
53 #include "gromacs/math/utilities.h"
54 #include "gromacs/topology/topology.h"
55 #include "gromacs/utility/basenetwork.h"
56 #include "gromacs/utility/common.h"
57 #include "gromacs/utility/fatalerror.h"
58 #include "gromacs/utility/gmxassert.h"
59 #include "gromacs/utility/programcontext.h"
61 static const char *modeToVerb(char mode)
76 gmx_fatal(FARGS, "Invalid file opening mode %c", mode);
83 void gmx_tng_open(const char *filename,
85 tng_trajectory_t *tng)
88 /* First check whether we have to make a backup,
89 * only for writing, not for read or append.
94 /* only make backups for normal gromacs */
95 make_backup(filename);
99 /* tng must not be pointing at already allocated memory.
100 * Memory will be allocated by tng_util_trajectory_open() and must
101 * later on be freed by tng_util_trajectory_close(). */
102 if (TNG_SUCCESS != tng_util_trajectory_open(filename, mode, tng))
104 /* TNG does return more than one degree of error, but there is
105 no use case for GROMACS handling the non-fatal errors
108 "%s while opening %s for %s",
109 gmx_strerror("file"),
114 if (mode == 'w' || mode == 'a')
116 /* FIXME in TNG: When adding data to the header, subsequent blocks might get
117 * overwritten. This could be solved by moving the first trajectory
118 * frame set(s) to the end of the file. Could that cause other problems,
119 * e.g. when continuing a simulation? */
121 gmx_gethostname(hostname, 256);
124 tng_first_computer_name_set(*tng, hostname);
126 /* TODO: This should be implemented when the above fixme is done (adding data to
130 // tng_last_computer_name_set(*tng, hostname);
133 char programInfo[256];
134 const char *precisionString = "";
136 precisionString = " (double precision)";
138 sprintf(programInfo, "%.100s, %.128s%.24s",
139 gmx::getProgramContext().displayName(),
140 GromacsVersion(), precisionString);
143 tng_first_program_name_set(*tng, programInfo);
145 /* TODO: This should be implemented when the above fixme is done (adding data to
149 // tng_last_program_name_set(*tng, programInfo);
152 #if defined(HAVE_UNISTD_H) && !defined(__MINGW32__)
154 if (!getlogin_r(username, 256))
158 tng_first_user_name_set(*tng, username);
161 /* TODO: This should be implemented when the above fixme is done (adding data to
165 // tng_last_user_name_set(*tng, username);
170 gmx_file("GROMACS was compiled without TNG support, cannot handle this file type");
171 GMX_UNUSED_VALUE(filename);
172 GMX_UNUSED_VALUE(mode);
173 GMX_UNUSED_VALUE(tng);
177 void gmx_tng_close(tng_trajectory_t *tng)
179 /* We have to check that tng is set because
180 * tng_util_trajectory_close wants to return a NULL in it, and
181 * gives a fatal error if it is NULL. */
185 tng_util_trajectory_close(tng);
188 GMX_UNUSED_VALUE(tng);
193 static void addTngMoleculeFromTopology(tng_trajectory_t tng,
194 const char *moleculeName,
195 const t_atoms *atoms,
196 gmx_int64_t numMolecules,
197 tng_molecule_t *tngMol)
199 tng_chain_t tngChain = NULL;
200 tng_residue_t tngRes = NULL;
202 if (tng_molecule_add(tng, moleculeName, tngMol) != TNG_SUCCESS)
204 gmx_file("Cannot add molecule to TNG molecular system.");
207 /* FIXME: The TNG atoms should contain mass and atomB info (for free
208 * energy calculations), i.e. in when it's available in TNG (2.0). */
209 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++)
211 const t_atom *at = &atoms->atom[atomIndex];
212 /* FIXME: Currently the TNG API can only add atoms belonging to a
213 * residue and chain. Wait for TNG 2.0*/
216 const t_resinfo *resInfo = &atoms->resinfo[at->resind];
217 char chainName[2] = {resInfo->chainid, 0};
218 tng_atom_t tngAtom = NULL;
223 prevAtom = &atoms->atom[atomIndex - 1];
230 /* If this is the first atom or if the residue changed add the
231 * residue to the TNG molecular system. */
232 if (!prevAtom || resInfo != &atoms->resinfo[prevAtom->resind])
234 /* If this is the first atom or if the chain changed add
235 * the chain to the TNG molecular system. */
236 if (!prevAtom || resInfo->chainid !=
237 atoms->resinfo[prevAtom->resind].chainid)
239 tng_molecule_chain_add(tng, *tngMol, chainName,
242 /* FIXME: When TNG supports both residue index and residue
243 * number the latter should be used. Wait for TNG 2.0*/
244 tng_chain_residue_add(tng, tngChain, *resInfo->name, &tngRes);
246 tng_residue_atom_add(tng, tngRes, *(atoms->atomname[atomIndex]), *(atoms->atomtype[atomIndex]), &tngAtom);
249 tng_molecule_cnt_set(tng, *tngMol, numMolecules);
252 void gmx_tng_add_mtop(tng_trajectory_t tng,
253 const gmx_mtop_t *mtop)
256 const t_ilist *ilist;
261 /* No topology information available to add. */
265 for (int molIndex = 0; molIndex < mtop->nmolblock; molIndex++)
267 tng_molecule_t tngMol = NULL;
268 const gmx_moltype_t *molType =
269 &mtop->moltype[mtop->molblock[molIndex].type];
271 /* Add a molecule to the TNG trajectory with the same name as the
272 * current molecule. */
273 addTngMoleculeFromTopology(tng,
276 mtop->molblock[molIndex].nmol,
279 /* Bonds have to be deduced from interactions (constraints etc). Different
280 * interactions have different sets of parameters. */
281 /* Constraints are specified using two atoms */
282 for (i = 0; i < F_NRE; i++)
286 ilist = &molType->ilist[i];
290 while (j < ilist->nr)
292 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+1], &tngBond);
298 /* Settle is described using three atoms */
299 ilist = &molType->ilist[F_SETTLE];
303 while (j < ilist->nr)
305 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+1], &tngBond);
306 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+2], &tngBond);
313 /*! \libinternal \brief Compute greatest common divisor of n1 and n2
314 * if they are positive.
316 * If only one of n1 and n2 is positive, then return it.
317 * If neither n1 or n2 is positive, then return -1. */
319 greatest_common_divisor_if_positive(int n1, int n2)
323 return (0 >= n2) ? -1 : n2;
330 /* We have a non-trivial greatest common divisor to compute. */
331 return gmx_greatest_common_divisor(n1, n2);
334 /* By default try to write 100 frames (of actual output) in each frame set.
335 * This number is the number of outputs of the most frequently written data
336 * type per frame set.
337 * TODO for 5.1: Verify that 100 frames per frame set is efficient for most
338 * setups regarding compression efficiency and compression time. Make this
339 * a hidden command-line option? */
340 const int defaultFramesPerFrameSet = 100;
342 /*! \libinternal \brief Set the number of frames per frame
343 * set according to output intervals.
344 * The default is that 100 frames are written of the data
345 * that is written most often. */
346 static void tng_set_frames_per_frame_set(tng_trajectory_t tng,
347 const gmx_bool bUseLossyCompression,
348 const t_inputrec *ir)
352 /* Set the number of frames per frame set to contain at least
353 * defaultFramesPerFrameSet of the lowest common denominator of
354 * the writing interval of positions and velocities. */
355 /* FIXME after 5.0: consider nstenergy also? */
356 if (bUseLossyCompression)
358 gcd = ir->nstxout_compressed;
362 gcd = greatest_common_divisor_if_positive(ir->nstxout, ir->nstvout);
363 gcd = greatest_common_divisor_if_positive(gcd, ir->nstfout);
370 tng_num_frames_per_frame_set_set(tng, gcd * defaultFramesPerFrameSet);
373 /*! \libinternal \brief Set the data-writing intervals, and number of
374 * frames per frame set */
375 static void set_writing_intervals(tng_trajectory_t tng,
376 const gmx_bool bUseLossyCompression,
377 const t_inputrec *ir)
379 /* Define pointers to specific writing functions depending on if we
380 * write float or double data */
381 typedef tng_function_status (*set_writing_interval_func_pointer)(tng_trajectory_t,
389 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_double_set;
391 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_set;
393 int xout, vout, fout;
394 // int gcd = -1, lowest = -1;
397 tng_set_frames_per_frame_set(tng, bUseLossyCompression, ir);
399 if (bUseLossyCompression)
401 xout = ir->nstxout_compressed;
404 compression = TNG_TNG_COMPRESSION;
411 compression = TNG_GZIP_COMPRESSION;
415 set_writing_interval(tng, xout, 3, TNG_TRAJ_POSITIONS,
416 "POSITIONS", TNG_PARTICLE_BLOCK_DATA,
418 /* The design of TNG makes it awkward to try to write a box
419 * with multiple periodicities, which might be co-prime. Since
420 * the use cases for the box with a frame consisting only of
421 * velocities seem low, for now we associate box writing with
422 * position writing. */
423 set_writing_interval(tng, xout, 9, TNG_TRAJ_BOX_SHAPE,
424 "BOX SHAPE", TNG_NON_PARTICLE_BLOCK_DATA,
425 TNG_GZIP_COMPRESSION);
426 /* TODO: if/when we write energies to TNG also, reconsider how
427 * and when box information is written, because GROMACS
428 * behaviour pre-5.0 was to write the box with every
429 * trajectory frame and every energy frame, and probably
430 * people depend on this. */
432 /* TODO: If we need to write lambda values at steps when
433 * positions (or other data) are not also being written, then
434 * code in mdoutf.c will need to match however that is
436 set_writing_interval(tng, xout, 1, TNG_GMX_LAMBDA,
437 "LAMBDAS", TNG_NON_PARTICLE_BLOCK_DATA,
438 TNG_GZIP_COMPRESSION);
440 /* FIXME: gcd and lowest currently not used. */
441 // gcd = greatest_common_divisor_if_positive(gcd, xout);
442 // if (lowest < 0 || xout < lowest)
449 set_writing_interval(tng, ir->nstvout, 3, TNG_TRAJ_VELOCITIES,
450 "VELOCITIES", TNG_PARTICLE_BLOCK_DATA,
453 /* FIXME: gcd and lowest currently not used. */
454 // gcd = greatest_common_divisor_if_positive(gcd, vout);
455 // if (lowest < 0 || vout < lowest)
462 set_writing_interval(tng, ir->nstfout, 3, TNG_TRAJ_FORCES,
463 "FORCES", TNG_PARTICLE_BLOCK_DATA,
464 TNG_GZIP_COMPRESSION);
466 /* FIXME: gcd and lowest currently not used. */
467 // gcd = greatest_common_divisor_if_positive(gcd, fout);
468 // if (lowest < 0 || fout < lowest)
473 /* FIXME: See above. gcd interval for lambdas is disabled. */
476 // /* Lambdas written at an interval of the lowest common denominator
477 // * of other output */
478 // set_writing_interval(tng, gcd, 1, TNG_GMX_LAMBDA,
479 // "LAMBDAS", TNG_NON_PARTICLE_BLOCK_DATA,
480 // TNG_GZIP_COMPRESSION);
482 // if (gcd < lowest / 10)
484 // gmx_warning("The lowest common denominator of trajectory output is "
485 // "every %d step(s), whereas the shortest output interval "
486 // "is every %d steps.", gcd, lowest);
492 void gmx_tng_prepare_md_writing(tng_trajectory_t tng,
493 const gmx_mtop_t *mtop,
494 const t_inputrec *ir)
497 gmx_tng_add_mtop(tng, mtop);
498 set_writing_intervals(tng, FALSE, ir);
499 tng_time_per_frame_set(tng, ir->delta_t * PICO);
501 GMX_UNUSED_VALUE(tng);
502 GMX_UNUSED_VALUE(mtop);
503 GMX_UNUSED_VALUE(ir);
508 /* Check if all atoms in the molecule system are selected
509 * by a selection group of type specified by gtype. */
510 static gmx_bool all_atoms_selected(const gmx_mtop_t *mtop,
513 const gmx_moltype_t *molType;
514 const t_atoms *atoms;
516 /* Iterate through all atoms in the molecule system and
517 * check if they belong to a selection group of the
519 for (int molIndex = 0, i = 0; molIndex < mtop->nmoltype; molIndex++)
521 molType = &mtop->moltype[mtop->molblock[molIndex].type];
523 atoms = &molType->atoms;
525 for (int j = 0; j < mtop->molblock[molIndex].nmol; j++)
527 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++, i++)
529 if (ggrpnr(&mtop->groups, gtype, i) != 0)
539 /* Create TNG molecules which will represent each of the selection
540 * groups for writing. But do that only if there is actually a
541 * specified selection group and it is not the whole system.
542 * TODO: Currently the only selection that is taken into account
543 * is egcCompressedX, but other selections should be added when
544 * e.g. writing energies is implemented.
546 static void add_selection_groups(tng_trajectory_t tng,
547 const gmx_mtop_t *mtop)
549 const gmx_moltype_t *molType;
550 const t_atoms *atoms;
552 const t_resinfo *resInfo;
553 const t_ilist *ilist;
556 tng_molecule_t mol, iterMol;
564 /* TODO: When the TNG molecules block is more flexible TNG selection
565 * groups should not need all atoms specified. It should be possible
566 * just to specify what molecules are selected (and/or which atoms in
567 * the molecule) and how many (if applicable). */
569 /* If no atoms are selected we do not need to create a
570 * TNG selection group molecule. */
571 if (mtop->groups.ngrpnr[egcCompressedX] == 0)
576 /* If all atoms are selected we do not have to create a selection
577 * group molecule in the TNG molecule system. */
578 if (all_atoms_selected(mtop, egcCompressedX))
583 /* The name of the TNG molecule containing the selection group is the
584 * same as the name of the selection group. */
585 nameIndex = *mtop->groups.grps[egcCompressedX].nm_ind;
586 groupName = *mtop->groups.grpname[nameIndex];
588 tng_molecule_alloc(tng, &mol);
589 tng_molecule_name_set(tng, mol, groupName);
590 tng_molecule_chain_add(tng, mol, "", &chain);
591 for (int molIndex = 0, i = 0; molIndex < mtop->nmoltype; molIndex++)
593 molType = &mtop->moltype[mtop->molblock[molIndex].type];
595 atoms = &molType->atoms;
597 for (int j = 0; j < mtop->molblock[molIndex].nmol; j++)
599 bool bAtomsAdded = FALSE;
600 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++, i++)
605 if (ggrpnr(&mtop->groups, egcCompressedX, i) != 0)
609 at = &atoms->atom[atomIndex];
612 resInfo = &atoms->resinfo[at->resind];
613 /* FIXME: When TNG supports both residue index and residue
614 * number the latter should be used. */
615 res_name = *resInfo->name;
616 res_id = at->resind + 1;
620 res_name = (char *)"";
623 if (tng_chain_residue_find(tng, chain, res_name, res_id, &res)
626 /* Since there is ONE chain for selection groups do not keep the
627 * original residue IDs - otherwise there might be conflicts. */
628 tng_chain_residue_add(tng, chain, res_name, &res);
630 tng_residue_atom_w_id_add(tng, res, *(atoms->atomname[atomIndex]),
631 *(atoms->atomtype[atomIndex]),
632 atom_offset + atomIndex, &atom);
638 for (int k = 0; k < F_NRE; k++)
642 ilist = &molType->ilist[k];
646 while (l < ilist->nr)
649 atom1 = ilist->iatoms[l] + atom_offset;
650 atom2 = ilist->iatoms[l+1] + atom_offset;
651 if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0 &&
652 ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
654 tng_molecule_bond_add(tng, mol, ilist->iatoms[l],
655 ilist->iatoms[l+1], &tngBond);
662 /* Settle is described using three atoms */
663 ilist = &molType->ilist[F_SETTLE];
667 while (l < ilist->nr)
669 int atom1, atom2, atom3;
670 atom1 = ilist->iatoms[l] + atom_offset;
671 atom2 = ilist->iatoms[l+1] + atom_offset;
672 atom3 = ilist->iatoms[l+2] + atom_offset;
673 if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0)
675 if (ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
677 tng_molecule_bond_add(tng, mol, atom1,
680 if (ggrpnr(&mtop->groups, egcCompressedX, atom3) == 0)
682 tng_molecule_bond_add(tng, mol, atom1,
690 atom_offset += atoms->nr;
693 tng_molecule_existing_add(tng, &mol);
694 tng_molecule_cnt_set(tng, mol, 1);
695 tng_num_molecule_types_get(tng, &nMols);
696 for (gmx_int64_t k = 0; k < nMols; k++)
698 tng_molecule_of_index_get(tng, k, &iterMol);
703 tng_molecule_cnt_set(tng, iterMol, 0);
708 void gmx_tng_set_compression_precision(tng_trajectory_t tng,
712 tng_compression_precision_set(tng, prec);
714 GMX_UNUSED_VALUE(tng);
715 GMX_UNUSED_VALUE(prec);
719 void gmx_tng_prepare_low_prec_writing(tng_trajectory_t tng,
720 const gmx_mtop_t *mtop,
721 const t_inputrec *ir)
724 gmx_tng_add_mtop(tng, mtop);
725 add_selection_groups(tng, mtop);
726 set_writing_intervals(tng, TRUE, ir);
727 tng_time_per_frame_set(tng, ir->delta_t * PICO);
728 gmx_tng_set_compression_precision(tng, ir->x_compression_precision);
730 GMX_UNUSED_VALUE(tng);
731 GMX_UNUSED_VALUE(mtop);
732 GMX_UNUSED_VALUE(ir);
736 void gmx_fwrite_tng(tng_trajectory_t tng,
737 const gmx_bool bUseLossyCompression,
739 real elapsedPicoSeconds,
748 typedef tng_function_status (*write_data_func_pointer)(tng_trajectory_t,
758 static write_data_func_pointer write_data = tng_util_generic_with_time_double_write;
760 static write_data_func_pointer write_data = tng_util_generic_with_time_write;
762 double elapsedSeconds = elapsedPicoSeconds * PICO;
763 gmx_int64_t nParticles;
769 /* This function might get called when the type of the
770 compressed trajectory is actually XTC. So we exit and move
775 tng_num_particles_get(tng, &nParticles);
776 if (nAtoms != (int)nParticles)
778 tng_implicit_num_particles_set(tng, nAtoms);
781 if (bUseLossyCompression)
783 compression = TNG_TNG_COMPRESSION;
787 compression = TNG_GZIP_COMPRESSION;
790 /* The writing is done using write_data, which writes float or double
791 * depending on the GROMACS compilation. */
794 GMX_ASSERT(box, "Need a non-NULL box if positions are written");
796 if (write_data(tng, step, elapsedSeconds,
797 reinterpret_cast<const real *>(x),
798 3, TNG_TRAJ_POSITIONS, "POSITIONS",
799 TNG_PARTICLE_BLOCK_DATA,
800 compression) != TNG_SUCCESS)
802 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
804 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
805 * compression for box shape regardless of output mode */
806 if (write_data(tng, step, elapsedSeconds,
807 reinterpret_cast<const real *>(box),
808 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE",
809 TNG_NON_PARTICLE_BLOCK_DATA,
810 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
812 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
818 if (write_data(tng, step, elapsedSeconds,
819 reinterpret_cast<const real *>(v),
820 3, TNG_TRAJ_VELOCITIES, "VELOCITIES",
821 TNG_PARTICLE_BLOCK_DATA,
822 compression) != TNG_SUCCESS)
824 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
830 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
831 * compression for forces regardless of output mode */
832 if (write_data(tng, step, elapsedSeconds,
833 reinterpret_cast<const real *>(f),
834 3, TNG_TRAJ_FORCES, "FORCES",
835 TNG_PARTICLE_BLOCK_DATA,
836 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
838 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
842 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
843 * compression for lambdas regardless of output mode */
844 if (write_data(tng, step, elapsedSeconds,
845 reinterpret_cast<const real *>(&lambda),
846 1, TNG_GMX_LAMBDA, "LAMBDAS",
847 TNG_NON_PARTICLE_BLOCK_DATA,
848 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
850 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
853 GMX_UNUSED_VALUE(tng);
854 GMX_UNUSED_VALUE(bUseLossyCompression);
855 GMX_UNUSED_VALUE(step);
856 GMX_UNUSED_VALUE(elapsedPicoSeconds);
857 GMX_UNUSED_VALUE(lambda);
858 GMX_UNUSED_VALUE(box);
859 GMX_UNUSED_VALUE(nAtoms);
866 void fflush_tng(tng_trajectory_t tng)
873 tng_frame_set_premature_write(tng, TNG_USE_HASH);
875 GMX_UNUSED_VALUE(tng);
879 float gmx_tng_get_time_of_final_frame(tng_trajectory_t tng)
886 tng_num_frames_get(tng, &nFrames);
887 tng_util_time_of_frame_get(tng, nFrames - 1, &time);
892 GMX_UNUSED_VALUE(tng);