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42 #include "tng/tng_io.h"
45 #include "gromacs/legacyheaders/types/ifunc.h"
46 #include "gromacs/math/units.h"
47 #include "gromacs/math/utilities.h"
48 #include "gromacs/topology/topology.h"
49 #include "gromacs/utility/basedefinitions.h"
50 #include "gromacs/utility/baseversion.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/futil.h"
53 #include "gromacs/utility/gmxassert.h"
54 #include "gromacs/utility/programcontext.h"
55 #include "gromacs/utility/sysinfo.h"
57 static const char *modeToVerb(char mode)
72 gmx_fatal(FARGS, "Invalid file opening mode %c", mode);
79 void gmx_tng_open(const char *filename,
81 tng_trajectory_t *tng)
84 /* First check whether we have to make a backup,
85 * only for writing, not for read or append.
89 make_backup(filename);
92 /* tng must not be pointing at already allocated memory.
93 * Memory will be allocated by tng_util_trajectory_open() and must
94 * later on be freed by tng_util_trajectory_close(). */
95 if (TNG_SUCCESS != tng_util_trajectory_open(filename, mode, tng))
97 /* TNG does return more than one degree of error, but there is
98 no use case for GROMACS handling the non-fatal errors
101 "File I/O error while opening %s for %s",
106 if (mode == 'w' || mode == 'a')
109 gmx_gethostname(hostname, 256);
112 tng_first_computer_name_set(*tng, hostname);
116 tng_last_computer_name_set(*tng, hostname);
119 char programInfo[256];
120 const char *precisionString = "";
122 precisionString = " (double precision)";
124 sprintf(programInfo, "%.100s, %.128s%.24s",
125 gmx::getProgramContext().displayName(),
126 gmx_version(), precisionString);
129 tng_first_program_name_set(*tng, programInfo);
133 tng_last_program_name_set(*tng, programInfo);
137 if (!gmx_getusername(username, 256))
141 tng_first_user_name_set(*tng, username);
145 tng_last_user_name_set(*tng, username);
146 tng_file_headers_write(*tng, TNG_USE_HASH);
151 gmx_file("GROMACS was compiled without TNG support, cannot handle this file type");
152 GMX_UNUSED_VALUE(filename);
153 GMX_UNUSED_VALUE(mode);
154 GMX_UNUSED_VALUE(tng);
158 void gmx_tng_close(tng_trajectory_t *tng)
160 /* We have to check that tng is set because
161 * tng_util_trajectory_close wants to return a NULL in it, and
162 * gives a fatal error if it is NULL. */
166 tng_util_trajectory_close(tng);
169 GMX_UNUSED_VALUE(tng);
174 static void addTngMoleculeFromTopology(tng_trajectory_t tng,
175 const char *moleculeName,
176 const t_atoms *atoms,
177 gmx_int64_t numMolecules,
178 tng_molecule_t *tngMol)
180 tng_chain_t tngChain = NULL;
181 tng_residue_t tngRes = NULL;
183 if (tng_molecule_add(tng, moleculeName, tngMol) != TNG_SUCCESS)
185 gmx_file("Cannot add molecule to TNG molecular system.");
188 /* FIXME: The TNG atoms should contain mass and atomB info (for free
189 * energy calculations), i.e. in when it's available in TNG (2.0). */
190 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++)
192 const t_atom *at = &atoms->atom[atomIndex];
193 /* FIXME: Currently the TNG API can only add atoms belonging to a
194 * residue and chain. Wait for TNG 2.0*/
197 const t_resinfo *resInfo = &atoms->resinfo[at->resind];
198 char chainName[2] = {resInfo->chainid, 0};
199 tng_atom_t tngAtom = NULL;
204 prevAtom = &atoms->atom[atomIndex - 1];
211 /* If this is the first atom or if the residue changed add the
212 * residue to the TNG molecular system. */
213 if (!prevAtom || resInfo != &atoms->resinfo[prevAtom->resind])
215 /* If this is the first atom or if the chain changed add
216 * the chain to the TNG molecular system. */
217 if (!prevAtom || resInfo->chainid !=
218 atoms->resinfo[prevAtom->resind].chainid)
220 tng_molecule_chain_add(tng, *tngMol, chainName,
223 /* FIXME: When TNG supports both residue index and residue
224 * number the latter should be used. Wait for TNG 2.0*/
225 tng_chain_residue_add(tng, tngChain, *resInfo->name, &tngRes);
227 tng_residue_atom_add(tng, tngRes, *(atoms->atomname[atomIndex]), *(atoms->atomtype[atomIndex]), &tngAtom);
230 tng_molecule_cnt_set(tng, *tngMol, numMolecules);
233 void gmx_tng_add_mtop(tng_trajectory_t tng,
234 const gmx_mtop_t *mtop)
237 const t_ilist *ilist;
242 /* No topology information available to add. */
246 for (int molIndex = 0; molIndex < mtop->nmolblock; molIndex++)
248 tng_molecule_t tngMol = NULL;
249 const gmx_moltype_t *molType =
250 &mtop->moltype[mtop->molblock[molIndex].type];
252 /* Add a molecule to the TNG trajectory with the same name as the
253 * current molecule. */
254 addTngMoleculeFromTopology(tng,
257 mtop->molblock[molIndex].nmol,
260 /* Bonds have to be deduced from interactions (constraints etc). Different
261 * interactions have different sets of parameters. */
262 /* Constraints are specified using two atoms */
263 for (i = 0; i < F_NRE; i++)
267 ilist = &molType->ilist[i];
271 while (j < ilist->nr)
273 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+1], &tngBond);
279 /* Settle is described using three atoms */
280 ilist = &molType->ilist[F_SETTLE];
284 while (j < ilist->nr)
286 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+1], &tngBond);
287 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+2], &tngBond);
294 /*! \libinternal \brief Compute greatest common divisor of n1 and n2
295 * if they are positive.
297 * If only one of n1 and n2 is positive, then return it.
298 * If neither n1 or n2 is positive, then return -1. */
300 greatest_common_divisor_if_positive(int n1, int n2)
304 return (0 >= n2) ? -1 : n2;
311 /* We have a non-trivial greatest common divisor to compute. */
312 return gmx_greatest_common_divisor(n1, n2);
315 /* By default try to write 100 frames (of actual output) in each frame set.
316 * This number is the number of outputs of the most frequently written data
317 * type per frame set.
318 * TODO for 5.1: Verify that 100 frames per frame set is efficient for most
319 * setups regarding compression efficiency and compression time. Make this
320 * a hidden command-line option? */
321 const int defaultFramesPerFrameSet = 100;
323 /*! \libinternal \brief Set the number of frames per frame
324 * set according to output intervals.
325 * The default is that 100 frames are written of the data
326 * that is written most often. */
327 static void tng_set_frames_per_frame_set(tng_trajectory_t tng,
328 const gmx_bool bUseLossyCompression,
329 const t_inputrec *ir)
333 /* Set the number of frames per frame set to contain at least
334 * defaultFramesPerFrameSet of the lowest common denominator of
335 * the writing interval of positions and velocities. */
336 /* FIXME after 5.0: consider nstenergy also? */
337 if (bUseLossyCompression)
339 gcd = ir->nstxout_compressed;
343 gcd = greatest_common_divisor_if_positive(ir->nstxout, ir->nstvout);
344 gcd = greatest_common_divisor_if_positive(gcd, ir->nstfout);
351 tng_num_frames_per_frame_set_set(tng, gcd * defaultFramesPerFrameSet);
354 /*! \libinternal \brief Set the data-writing intervals, and number of
355 * frames per frame set */
356 static void set_writing_intervals(tng_trajectory_t tng,
357 const gmx_bool bUseLossyCompression,
358 const t_inputrec *ir)
360 /* Define pointers to specific writing functions depending on if we
361 * write float or double data */
362 typedef tng_function_status (*set_writing_interval_func_pointer)(tng_trajectory_t,
370 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_double_set;
372 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_set;
374 int xout, vout, fout;
375 // int gcd = -1, lowest = -1;
378 tng_set_frames_per_frame_set(tng, bUseLossyCompression, ir);
380 if (bUseLossyCompression)
382 xout = ir->nstxout_compressed;
385 compression = TNG_TNG_COMPRESSION;
392 compression = TNG_GZIP_COMPRESSION;
396 set_writing_interval(tng, xout, 3, TNG_TRAJ_POSITIONS,
397 "POSITIONS", TNG_PARTICLE_BLOCK_DATA,
399 /* The design of TNG makes it awkward to try to write a box
400 * with multiple periodicities, which might be co-prime. Since
401 * the use cases for the box with a frame consisting only of
402 * velocities seem low, for now we associate box writing with
403 * position writing. */
404 set_writing_interval(tng, xout, 9, TNG_TRAJ_BOX_SHAPE,
405 "BOX SHAPE", TNG_NON_PARTICLE_BLOCK_DATA,
406 TNG_GZIP_COMPRESSION);
407 /* TODO: if/when we write energies to TNG also, reconsider how
408 * and when box information is written, because GROMACS
409 * behaviour pre-5.0 was to write the box with every
410 * trajectory frame and every energy frame, and probably
411 * people depend on this. */
413 /* TODO: If we need to write lambda values at steps when
414 * positions (or other data) are not also being written, then
415 * code in mdoutf.c will need to match however that is
417 set_writing_interval(tng, xout, 1, TNG_GMX_LAMBDA,
418 "LAMBDAS", TNG_NON_PARTICLE_BLOCK_DATA,
419 TNG_GZIP_COMPRESSION);
421 /* FIXME: gcd and lowest currently not used. */
422 // gcd = greatest_common_divisor_if_positive(gcd, xout);
423 // if (lowest < 0 || xout < lowest)
430 set_writing_interval(tng, ir->nstvout, 3, TNG_TRAJ_VELOCITIES,
431 "VELOCITIES", TNG_PARTICLE_BLOCK_DATA,
434 /* FIXME: gcd and lowest currently not used. */
435 // gcd = greatest_common_divisor_if_positive(gcd, vout);
436 // if (lowest < 0 || vout < lowest)
443 set_writing_interval(tng, ir->nstfout, 3, TNG_TRAJ_FORCES,
444 "FORCES", TNG_PARTICLE_BLOCK_DATA,
445 TNG_GZIP_COMPRESSION);
447 /* FIXME: gcd and lowest currently not used. */
448 // gcd = greatest_common_divisor_if_positive(gcd, fout);
449 // if (lowest < 0 || fout < lowest)
454 /* FIXME: See above. gcd interval for lambdas is disabled. */
457 // /* Lambdas written at an interval of the lowest common denominator
458 // * of other output */
459 // set_writing_interval(tng, gcd, 1, TNG_GMX_LAMBDA,
460 // "LAMBDAS", TNG_NON_PARTICLE_BLOCK_DATA,
461 // TNG_GZIP_COMPRESSION);
463 // if (gcd < lowest / 10)
465 // gmx_warning("The lowest common denominator of trajectory output is "
466 // "every %d step(s), whereas the shortest output interval "
467 // "is every %d steps.", gcd, lowest);
473 void gmx_tng_prepare_md_writing(tng_trajectory_t tng,
474 const gmx_mtop_t *mtop,
475 const t_inputrec *ir)
478 gmx_tng_add_mtop(tng, mtop);
479 set_writing_intervals(tng, FALSE, ir);
480 tng_time_per_frame_set(tng, ir->delta_t * PICO);
482 GMX_UNUSED_VALUE(tng);
483 GMX_UNUSED_VALUE(mtop);
484 GMX_UNUSED_VALUE(ir);
489 /* Check if all atoms in the molecule system are selected
490 * by a selection group of type specified by gtype. */
491 static gmx_bool all_atoms_selected(const gmx_mtop_t *mtop,
494 const gmx_moltype_t *molType;
495 const t_atoms *atoms;
497 /* Iterate through all atoms in the molecule system and
498 * check if they belong to a selection group of the
500 for (int molIndex = 0, i = 0; molIndex < mtop->nmoltype; molIndex++)
502 molType = &mtop->moltype[mtop->molblock[molIndex].type];
504 atoms = &molType->atoms;
506 for (int j = 0; j < mtop->molblock[molIndex].nmol; j++)
508 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++, i++)
510 if (ggrpnr(&mtop->groups, gtype, i) != 0)
520 /* Create TNG molecules which will represent each of the selection
521 * groups for writing. But do that only if there is actually a
522 * specified selection group and it is not the whole system.
523 * TODO: Currently the only selection that is taken into account
524 * is egcCompressedX, but other selections should be added when
525 * e.g. writing energies is implemented.
527 static void add_selection_groups(tng_trajectory_t tng,
528 const gmx_mtop_t *mtop)
530 const gmx_moltype_t *molType;
531 const t_atoms *atoms;
533 const t_resinfo *resInfo;
534 const t_ilist *ilist;
537 tng_molecule_t mol, iterMol;
545 /* TODO: When the TNG molecules block is more flexible TNG selection
546 * groups should not need all atoms specified. It should be possible
547 * just to specify what molecules are selected (and/or which atoms in
548 * the molecule) and how many (if applicable). */
550 /* If no atoms are selected we do not need to create a
551 * TNG selection group molecule. */
552 if (mtop->groups.ngrpnr[egcCompressedX] == 0)
557 /* If all atoms are selected we do not have to create a selection
558 * group molecule in the TNG molecule system. */
559 if (all_atoms_selected(mtop, egcCompressedX))
564 /* The name of the TNG molecule containing the selection group is the
565 * same as the name of the selection group. */
566 nameIndex = *mtop->groups.grps[egcCompressedX].nm_ind;
567 groupName = *mtop->groups.grpname[nameIndex];
569 tng_molecule_alloc(tng, &mol);
570 tng_molecule_name_set(tng, mol, groupName);
571 tng_molecule_chain_add(tng, mol, "", &chain);
572 for (int molIndex = 0, i = 0; molIndex < mtop->nmoltype; molIndex++)
574 molType = &mtop->moltype[mtop->molblock[molIndex].type];
576 atoms = &molType->atoms;
578 for (int j = 0; j < mtop->molblock[molIndex].nmol; j++)
580 bool bAtomsAdded = FALSE;
581 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++, i++)
586 if (ggrpnr(&mtop->groups, egcCompressedX, i) != 0)
590 at = &atoms->atom[atomIndex];
593 resInfo = &atoms->resinfo[at->resind];
594 /* FIXME: When TNG supports both residue index and residue
595 * number the latter should be used. */
596 res_name = *resInfo->name;
597 res_id = at->resind + 1;
601 res_name = (char *)"";
604 if (tng_chain_residue_find(tng, chain, res_name, res_id, &res)
607 /* Since there is ONE chain for selection groups do not keep the
608 * original residue IDs - otherwise there might be conflicts. */
609 tng_chain_residue_add(tng, chain, res_name, &res);
611 tng_residue_atom_w_id_add(tng, res, *(atoms->atomname[atomIndex]),
612 *(atoms->atomtype[atomIndex]),
613 atom_offset + atomIndex, &atom);
619 for (int k = 0; k < F_NRE; k++)
623 ilist = &molType->ilist[k];
627 while (l < ilist->nr)
630 atom1 = ilist->iatoms[l] + atom_offset;
631 atom2 = ilist->iatoms[l+1] + atom_offset;
632 if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0 &&
633 ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
635 tng_molecule_bond_add(tng, mol, ilist->iatoms[l],
636 ilist->iatoms[l+1], &tngBond);
643 /* Settle is described using three atoms */
644 ilist = &molType->ilist[F_SETTLE];
648 while (l < ilist->nr)
650 int atom1, atom2, atom3;
651 atom1 = ilist->iatoms[l] + atom_offset;
652 atom2 = ilist->iatoms[l+1] + atom_offset;
653 atom3 = ilist->iatoms[l+2] + atom_offset;
654 if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0)
656 if (ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
658 tng_molecule_bond_add(tng, mol, atom1,
661 if (ggrpnr(&mtop->groups, egcCompressedX, atom3) == 0)
663 tng_molecule_bond_add(tng, mol, atom1,
671 atom_offset += atoms->nr;
674 tng_molecule_existing_add(tng, &mol);
675 tng_molecule_cnt_set(tng, mol, 1);
676 tng_num_molecule_types_get(tng, &nMols);
677 for (gmx_int64_t k = 0; k < nMols; k++)
679 tng_molecule_of_index_get(tng, k, &iterMol);
684 tng_molecule_cnt_set(tng, iterMol, 0);
689 void gmx_tng_set_compression_precision(tng_trajectory_t tng,
693 tng_compression_precision_set(tng, prec);
695 GMX_UNUSED_VALUE(tng);
696 GMX_UNUSED_VALUE(prec);
700 void gmx_tng_prepare_low_prec_writing(tng_trajectory_t tng,
701 const gmx_mtop_t *mtop,
702 const t_inputrec *ir)
705 gmx_tng_add_mtop(tng, mtop);
706 add_selection_groups(tng, mtop);
707 set_writing_intervals(tng, TRUE, ir);
708 tng_time_per_frame_set(tng, ir->delta_t * PICO);
709 gmx_tng_set_compression_precision(tng, ir->x_compression_precision);
711 GMX_UNUSED_VALUE(tng);
712 GMX_UNUSED_VALUE(mtop);
713 GMX_UNUSED_VALUE(ir);
717 void gmx_fwrite_tng(tng_trajectory_t tng,
718 const gmx_bool bUseLossyCompression,
720 real elapsedPicoSeconds,
729 typedef tng_function_status (*write_data_func_pointer)(tng_trajectory_t,
739 static write_data_func_pointer write_data = tng_util_generic_with_time_double_write;
741 static write_data_func_pointer write_data = tng_util_generic_with_time_write;
743 double elapsedSeconds = elapsedPicoSeconds * PICO;
744 gmx_int64_t nParticles;
750 /* This function might get called when the type of the
751 compressed trajectory is actually XTC. So we exit and move
756 tng_num_particles_get(tng, &nParticles);
757 if (nAtoms != (int)nParticles)
759 tng_implicit_num_particles_set(tng, nAtoms);
762 if (bUseLossyCompression)
764 compression = TNG_TNG_COMPRESSION;
768 compression = TNG_GZIP_COMPRESSION;
771 /* The writing is done using write_data, which writes float or double
772 * depending on the GROMACS compilation. */
775 GMX_ASSERT(box, "Need a non-NULL box if positions are written");
777 if (write_data(tng, step, elapsedSeconds,
778 reinterpret_cast<const real *>(x),
779 3, TNG_TRAJ_POSITIONS, "POSITIONS",
780 TNG_PARTICLE_BLOCK_DATA,
781 compression) != TNG_SUCCESS)
783 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
785 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
786 * compression for box shape regardless of output mode */
787 if (write_data(tng, step, elapsedSeconds,
788 reinterpret_cast<const real *>(box),
789 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE",
790 TNG_NON_PARTICLE_BLOCK_DATA,
791 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
793 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
799 if (write_data(tng, step, elapsedSeconds,
800 reinterpret_cast<const real *>(v),
801 3, TNG_TRAJ_VELOCITIES, "VELOCITIES",
802 TNG_PARTICLE_BLOCK_DATA,
803 compression) != TNG_SUCCESS)
805 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
811 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
812 * compression for forces regardless of output mode */
813 if (write_data(tng, step, elapsedSeconds,
814 reinterpret_cast<const real *>(f),
815 3, TNG_TRAJ_FORCES, "FORCES",
816 TNG_PARTICLE_BLOCK_DATA,
817 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
819 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
823 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
824 * compression for lambdas regardless of output mode */
825 if (write_data(tng, step, elapsedSeconds,
826 reinterpret_cast<const real *>(&lambda),
827 1, TNG_GMX_LAMBDA, "LAMBDAS",
828 TNG_NON_PARTICLE_BLOCK_DATA,
829 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
831 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
834 GMX_UNUSED_VALUE(tng);
835 GMX_UNUSED_VALUE(bUseLossyCompression);
836 GMX_UNUSED_VALUE(step);
837 GMX_UNUSED_VALUE(elapsedPicoSeconds);
838 GMX_UNUSED_VALUE(lambda);
839 GMX_UNUSED_VALUE(box);
840 GMX_UNUSED_VALUE(nAtoms);
847 void fflush_tng(tng_trajectory_t tng)
854 tng_frame_set_premature_write(tng, TNG_USE_HASH);
856 GMX_UNUSED_VALUE(tng);
860 float gmx_tng_get_time_of_final_frame(tng_trajectory_t tng)
867 tng_num_frames_get(tng, &nFrames);
868 tng_util_time_of_frame_get(tng, nFrames - 1, &time);
873 GMX_UNUSED_VALUE(tng);