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49 #include "tng/tng_io.h"
52 #include "gromacs/math/units.h"
53 #include "gromacs/math/utilities.h"
54 #include "gromacs/mdtypes/inputrec.h"
55 #include "gromacs/topology/ifunc.h"
56 #include "gromacs/topology/topology.h"
57 #include "gromacs/trajectory/trajectoryframe.h"
58 #include "gromacs/utility/basedefinitions.h"
59 #include "gromacs/utility/baseversion.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/utility/gmxassert.h"
63 #include "gromacs/utility/programcontext.h"
64 #include "gromacs/utility/smalloc.h"
65 #include "gromacs/utility/sysinfo.h"
66 #include "gromacs/utility/unique_cptr.h"
68 /*! \brief Gromacs Wrapper around tng datatype
70 * This could in principle hold any GROMACS-specific requirements not yet
71 * implemented in or not relevant to the TNG library itself. However, for now
72 * we only use it to handle some shortcomings we have discovered, where the TNG
73 * API itself is a bit fragile and can end up overwriting data if called several
74 * times with the same frame number.
75 * The logic to determine the time per step was also a bit fragile. This is not
76 * critical, but since we anyway need a wrapper for ensuring unique frame
77 * numbers, we can also use it to store the time of the first step and use that
78 * to derive a slightly better/safer estimate of the time per step.
80 * At some future point where we have a second-generation TNG API we should
81 * consider removing this again.
83 struct gmx_tng_trajectory
85 tng_trajectory_t tng; //!< Actual TNG handle (pointer)
86 bool lastStepDataIsValid; //!< True if lastStep has been set
87 std::int64_t lastStep; //!< Index/step used for last frame
88 bool lastTimeDataIsValid; //!< True if lastTime has been set
89 double lastTime; //!< Time of last frame (TNG unit is seconds)
90 bool timePerFrameIsSet; //!< True if we have set the time per frame
91 int boxOutputInterval; //!< Number of steps between the output of box size
92 int lambdaOutputInterval; //!< Number of steps between the output of lambdas
95 static const char *modeToVerb(char mode)
110 gmx_fatal(FARGS, "Invalid file opening mode %c", mode);
115 void gmx_tng_open(const char *filename,
117 gmx_tng_trajectory_t *gmx_tng)
120 /* First check whether we have to make a backup,
121 * only for writing, not for read or append.
125 make_backup(filename);
128 *gmx_tng = new gmx_tng_trajectory;
129 (*gmx_tng)->lastStepDataIsValid = false;
130 (*gmx_tng)->lastTimeDataIsValid = false;
131 (*gmx_tng)->timePerFrameIsSet = false;
132 tng_trajectory_t * tng = &(*gmx_tng)->tng;
134 /* tng must not be pointing at already allocated memory.
135 * Memory will be allocated by tng_util_trajectory_open() and must
136 * later on be freed by tng_util_trajectory_close(). */
137 if (TNG_SUCCESS != tng_util_trajectory_open(filename, mode, tng))
139 /* TNG does return more than one degree of error, but there is
140 no use case for GROMACS handling the non-fatal errors
143 "File I/O error while opening %s for %s",
148 if (mode == 'w' || mode == 'a')
151 gmx_gethostname(hostname, 256);
154 tng_first_computer_name_set(*tng, hostname);
158 tng_last_computer_name_set(*tng, hostname);
161 char programInfo[256];
162 const char *precisionString = "";
164 precisionString = " (double precision)";
166 sprintf(programInfo, "%.100s %.128s%.24s",
167 gmx::getProgramContext().displayName(),
168 gmx_version(), precisionString);
171 tng_first_program_name_set(*tng, programInfo);
175 tng_last_program_name_set(*tng, programInfo);
179 if (!gmx_getusername(username, 256))
183 tng_first_user_name_set(*tng, username);
187 tng_last_user_name_set(*tng, username);
188 tng_file_headers_write(*tng, TNG_USE_HASH);
193 gmx_file("GROMACS was compiled without TNG support, cannot handle this file type");
194 GMX_UNUSED_VALUE(filename);
195 GMX_UNUSED_VALUE(mode);
196 GMX_UNUSED_VALUE(gmx_tng);
200 void gmx_tng_close(gmx_tng_trajectory_t *gmx_tng)
202 /* We have to check that tng is set because
203 * tng_util_trajectory_close wants to return a NULL in it, and
204 * gives a fatal error if it is NULL. */
206 if (gmx_tng == nullptr || *gmx_tng == nullptr)
210 tng_trajectory_t * tng = &(*gmx_tng)->tng;
214 tng_util_trajectory_close(tng);
220 GMX_UNUSED_VALUE(gmx_tng);
225 static void addTngMoleculeFromTopology(gmx_tng_trajectory_t gmx_tng,
226 const char *moleculeName,
227 const t_atoms *atoms,
228 int64_t numMolecules,
229 tng_molecule_t *tngMol)
231 tng_trajectory_t tng = gmx_tng->tng;
232 tng_chain_t tngChain = nullptr;
233 tng_residue_t tngRes = nullptr;
235 if (tng_molecule_add(tng, moleculeName, tngMol) != TNG_SUCCESS)
237 gmx_file("Cannot add molecule to TNG molecular system.");
240 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++)
242 const t_atom *at = &atoms->atom[atomIndex];
243 /* FIXME: Currently the TNG API can only add atoms belonging to a
244 * residue and chain. Wait for TNG 2.0*/
247 const t_resinfo *resInfo = &atoms->resinfo[at->resind];
248 char chainName[2] = {resInfo->chainid, 0};
249 tng_atom_t tngAtom = nullptr;
254 prevAtom = &atoms->atom[atomIndex - 1];
261 /* If this is the first atom or if the residue changed add the
262 * residue to the TNG molecular system. */
263 if (!prevAtom || resInfo != &atoms->resinfo[prevAtom->resind])
265 /* If this is the first atom or if the chain changed add
266 * the chain to the TNG molecular system. */
267 if (!prevAtom || resInfo->chainid !=
268 atoms->resinfo[prevAtom->resind].chainid)
270 tng_molecule_chain_add(tng, *tngMol, chainName,
273 /* FIXME: When TNG supports both residue index and residue
274 * number the latter should be used. Wait for TNG 2.0*/
275 tng_chain_residue_add(tng, tngChain, *resInfo->name, &tngRes);
277 tng_residue_atom_add(tng, tngRes, *(atoms->atomname[atomIndex]), *(atoms->atomtype[atomIndex]), &tngAtom);
280 tng_molecule_cnt_set(tng, *tngMol, numMolecules);
283 void gmx_tng_add_mtop(gmx_tng_trajectory_t gmx_tng,
284 const gmx_mtop_t *mtop)
288 std::vector<real> atomCharges;
289 std::vector<real> atomMasses;
290 const t_ilist *ilist;
294 tng_trajectory_t tng = gmx_tng->tng;
298 /* No topology information available to add. */
303 datatype = TNG_DOUBLE_DATA;
305 datatype = TNG_FLOAT_DATA;
308 atomCharges.reserve(mtop->natoms);
309 atomMasses.reserve(mtop->natoms);
311 for (const gmx_molblock_t &molBlock : mtop->molblock)
313 tng_molecule_t tngMol = nullptr;
314 const gmx_moltype_t *molType = &mtop->moltype[molBlock.type];
316 /* Add a molecule to the TNG trajectory with the same name as the
317 * current molecule. */
318 addTngMoleculeFromTopology(gmx_tng,
324 /* Bonds have to be deduced from interactions (constraints etc). Different
325 * interactions have different sets of parameters. */
326 /* Constraints are specified using two atoms */
327 for (i = 0; i < F_NRE; i++)
331 ilist = &molType->ilist[i];
335 while (j < ilist->nr)
337 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+1], &tngBond);
343 /* Settle is described using three atoms */
344 ilist = &molType->ilist[F_SETTLE];
348 while (j < ilist->nr)
350 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+1], &tngBond);
351 tng_molecule_bond_add(tng, tngMol, ilist->iatoms[j], ilist->iatoms[j+2], &tngBond);
355 /* First copy atom charges and masses, first atom by atom and then copy the memory for the molecule instances.
356 * FIXME: Atom B state data should also be written to TNG (v 2.0?) */
357 for (int atomCounter = 0; atomCounter < molType->atoms.nr; atomCounter++)
359 atomCharges.push_back(molType->atoms.atom[atomCounter].q);
360 atomMasses.push_back(molType->atoms.atom[atomCounter].m);
362 for (int molCounter = 1; molCounter < molBlock.nmol; molCounter++)
364 std::copy_n(atomCharges.end() - molType->atoms.nr, molType->atoms.nr, std::back_inserter(atomCharges));
365 std::copy_n(atomMasses.end() - molType->atoms.nr, molType->atoms.nr, std::back_inserter(atomMasses));
368 /* Write the TNG data blocks. */
369 tng_particle_data_block_add(tng, TNG_TRAJ_PARTIAL_CHARGES, "PARTIAL CHARGES",
370 datatype, TNG_NON_TRAJECTORY_BLOCK,
371 1, 1, 1, 0, mtop->natoms,
372 TNG_GZIP_COMPRESSION, atomCharges.data());
373 tng_particle_data_block_add(tng, TNG_TRAJ_MASSES, "ATOM MASSES",
374 datatype, TNG_NON_TRAJECTORY_BLOCK,
375 1, 1, 1, 0, mtop->natoms,
376 TNG_GZIP_COMPRESSION, atomMasses.data());
379 /*! \libinternal \brief Compute greatest common divisor of n1 and n2
380 * if they are positive.
382 * If only one of n1 and n2 is positive, then return it.
383 * If neither n1 or n2 is positive, then return -1. */
385 greatest_common_divisor_if_positive(int n1, int n2)
389 return (0 >= n2) ? -1 : n2;
396 /* We have a non-trivial greatest common divisor to compute. */
397 return gmx_greatest_common_divisor(n1, n2);
400 /* By default try to write 100 frames (of actual output) in each frame set.
401 * This number is the number of outputs of the most frequently written data
402 * type per frame set.
403 * TODO for 5.1: Verify that 100 frames per frame set is efficient for most
404 * setups regarding compression efficiency and compression time. Make this
405 * a hidden command-line option? */
406 const int defaultFramesPerFrameSet = 100;
408 /*! \libinternal \brief Set the number of frames per frame
409 * set according to output intervals.
410 * The default is that 100 frames are written of the data
411 * that is written most often. */
412 static void tng_set_frames_per_frame_set(gmx_tng_trajectory_t gmx_tng,
413 const gmx_bool bUseLossyCompression,
414 const t_inputrec *ir)
417 tng_trajectory_t tng = gmx_tng->tng;
419 /* Set the number of frames per frame set to contain at least
420 * defaultFramesPerFrameSet of the lowest common denominator of
421 * the writing interval of positions and velocities. */
422 /* FIXME after 5.0: consider nstenergy also? */
423 if (bUseLossyCompression)
425 gcd = ir->nstxout_compressed;
429 gcd = greatest_common_divisor_if_positive(ir->nstxout, ir->nstvout);
430 gcd = greatest_common_divisor_if_positive(gcd, ir->nstfout);
437 tng_num_frames_per_frame_set_set(tng, gcd * defaultFramesPerFrameSet);
440 /*! \libinternal \brief Set the data-writing intervals, and number of
441 * frames per frame set */
442 static void set_writing_intervals(gmx_tng_trajectory_t gmx_tng,
443 const gmx_bool bUseLossyCompression,
444 const t_inputrec *ir)
446 tng_trajectory_t tng = gmx_tng->tng;
448 /* Define pointers to specific writing functions depending on if we
449 * write float or double data */
450 typedef tng_function_status (*set_writing_interval_func_pointer)(tng_trajectory_t,
458 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_double_set;
460 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_set;
462 int xout, vout, fout;
463 int gcd = -1, lowest = -1;
466 tng_set_frames_per_frame_set(gmx_tng, bUseLossyCompression, ir);
468 if (bUseLossyCompression)
470 xout = ir->nstxout_compressed;
472 /* If there is no uncompressed coordinate output write forces
473 and velocities to the compressed tng file. */
484 compression = TNG_TNG_COMPRESSION;
491 compression = TNG_GZIP_COMPRESSION;
495 set_writing_interval(tng, xout, 3, TNG_TRAJ_POSITIONS,
496 "POSITIONS", TNG_PARTICLE_BLOCK_DATA,
498 /* TODO: if/when we write energies to TNG also, reconsider how
499 * and when box information is written, because GROMACS
500 * behaviour pre-5.0 was to write the box with every
501 * trajectory frame and every energy frame, and probably
502 * people depend on this. */
504 gcd = greatest_common_divisor_if_positive(gcd, xout);
505 if (lowest < 0 || xout < lowest)
512 set_writing_interval(tng, vout, 3, TNG_TRAJ_VELOCITIES,
513 "VELOCITIES", TNG_PARTICLE_BLOCK_DATA,
516 gcd = greatest_common_divisor_if_positive(gcd, vout);
517 if (lowest < 0 || vout < lowest)
524 set_writing_interval(tng, fout, 3, TNG_TRAJ_FORCES,
525 "FORCES", TNG_PARTICLE_BLOCK_DATA,
526 TNG_GZIP_COMPRESSION);
528 gcd = greatest_common_divisor_if_positive(gcd, fout);
529 if (lowest < 0 || fout < lowest)
536 /* Lambdas and box shape written at an interval of the lowest common
537 denominator of other output */
538 set_writing_interval(tng, gcd, 1, TNG_GMX_LAMBDA,
539 "LAMBDAS", TNG_NON_PARTICLE_BLOCK_DATA,
540 TNG_GZIP_COMPRESSION);
542 set_writing_interval(tng, gcd, 9, TNG_TRAJ_BOX_SHAPE,
543 "BOX SHAPE", TNG_NON_PARTICLE_BLOCK_DATA,
544 TNG_GZIP_COMPRESSION);
545 gmx_tng->lambdaOutputInterval = gcd;
546 gmx_tng->boxOutputInterval = gcd;
547 if (gcd < lowest / 10)
549 gmx_warning("The lowest common denominator of trajectory output is "
550 "every %d step(s), whereas the shortest output interval "
551 "is every %d steps.", gcd, lowest);
557 void gmx_tng_prepare_md_writing(gmx_tng_trajectory_t gmx_tng,
558 const gmx_mtop_t *mtop,
559 const t_inputrec *ir)
562 gmx_tng_add_mtop(gmx_tng, mtop);
563 set_writing_intervals(gmx_tng, FALSE, ir);
564 tng_time_per_frame_set(gmx_tng->tng, ir->delta_t * PICO);
565 gmx_tng->timePerFrameIsSet = true;
567 GMX_UNUSED_VALUE(gmx_tng);
568 GMX_UNUSED_VALUE(mtop);
569 GMX_UNUSED_VALUE(ir);
574 /* Check if all atoms in the molecule system are selected
575 * by a selection group of type specified by gtype. */
576 static gmx_bool all_atoms_selected(const gmx_mtop_t *mtop,
579 /* Iterate through all atoms in the molecule system and
580 * check if they belong to a selection group of the
583 for (const gmx_molblock_t &molBlock : mtop->molblock)
585 const gmx_moltype_t &molType = mtop->moltype[molBlock.type];
586 const t_atoms &atoms = molType.atoms;
588 for (int j = 0; j < molBlock.nmol; j++)
590 for (int atomIndex = 0; atomIndex < atoms.nr; atomIndex++, i++)
592 if (ggrpnr(&mtop->groups, gtype, i) != 0)
602 /* Create TNG molecules which will represent each of the selection
603 * groups for writing. But do that only if there is actually a
604 * specified selection group and it is not the whole system.
605 * TODO: Currently the only selection that is taken into account
606 * is egcCompressedX, but other selections should be added when
607 * e.g. writing energies is implemented.
609 static void add_selection_groups(gmx_tng_trajectory_t gmx_tng,
610 const gmx_mtop_t *mtop)
612 const t_atoms *atoms;
614 const t_resinfo *resInfo;
615 const t_ilist *ilist;
618 tng_molecule_t mol, iterMol;
625 tng_trajectory_t tng = gmx_tng->tng;
627 /* TODO: When the TNG molecules block is more flexible TNG selection
628 * groups should not need all atoms specified. It should be possible
629 * just to specify what molecules are selected (and/or which atoms in
630 * the molecule) and how many (if applicable). */
632 /* If no atoms are selected we do not need to create a
633 * TNG selection group molecule. */
634 if (mtop->groups.ngrpnr[egcCompressedX] == 0)
639 /* If all atoms are selected we do not have to create a selection
640 * group molecule in the TNG molecule system. */
641 if (all_atoms_selected(mtop, egcCompressedX))
646 /* The name of the TNG molecule containing the selection group is the
647 * same as the name of the selection group. */
648 nameIndex = *mtop->groups.grps[egcCompressedX].nm_ind;
649 groupName = *mtop->groups.grpname[nameIndex];
651 tng_molecule_alloc(tng, &mol);
652 tng_molecule_name_set(tng, mol, groupName);
653 tng_molecule_chain_add(tng, mol, "", &chain);
655 for (const gmx_molblock_t &molBlock : mtop->molblock)
657 const gmx_moltype_t &molType = mtop->moltype[molBlock.type];
659 atoms = &molType.atoms;
661 for (int j = 0; j < molBlock.nmol; j++)
663 bool bAtomsAdded = FALSE;
664 for (int atomIndex = 0; atomIndex < atoms->nr; atomIndex++, i++)
669 if (ggrpnr(&mtop->groups, egcCompressedX, i) != 0)
673 at = &atoms->atom[atomIndex];
676 resInfo = &atoms->resinfo[at->resind];
677 /* FIXME: When TNG supports both residue index and residue
678 * number the latter should be used. */
679 res_name = *resInfo->name;
680 res_id = at->resind + 1;
684 res_name = const_cast<char*>("");
687 if (tng_chain_residue_find(tng, chain, res_name, res_id, &res)
690 /* Since there is ONE chain for selection groups do not keep the
691 * original residue IDs - otherwise there might be conflicts. */
692 tng_chain_residue_add(tng, chain, res_name, &res);
694 tng_residue_atom_w_id_add(tng, res, *(atoms->atomname[atomIndex]),
695 *(atoms->atomtype[atomIndex]),
696 atom_offset + atomIndex, &atom);
702 for (int k = 0; k < F_NRE; k++)
706 ilist = &molType.ilist[k];
710 while (l < ilist->nr)
713 atom1 = ilist->iatoms[l] + atom_offset;
714 atom2 = ilist->iatoms[l+1] + atom_offset;
715 if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0 &&
716 ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
718 tng_molecule_bond_add(tng, mol, ilist->iatoms[l],
719 ilist->iatoms[l+1], &tngBond);
726 /* Settle is described using three atoms */
727 ilist = &molType.ilist[F_SETTLE];
731 while (l < ilist->nr)
733 int atom1, atom2, atom3;
734 atom1 = ilist->iatoms[l] + atom_offset;
735 atom2 = ilist->iatoms[l+1] + atom_offset;
736 atom3 = ilist->iatoms[l+2] + atom_offset;
737 if (ggrpnr(&mtop->groups, egcCompressedX, atom1) == 0)
739 if (ggrpnr(&mtop->groups, egcCompressedX, atom2) == 0)
741 tng_molecule_bond_add(tng, mol, atom1,
744 if (ggrpnr(&mtop->groups, egcCompressedX, atom3) == 0)
746 tng_molecule_bond_add(tng, mol, atom1,
754 atom_offset += atoms->nr;
757 tng_molecule_existing_add(tng, &mol);
758 tng_molecule_cnt_set(tng, mol, 1);
759 tng_num_molecule_types_get(tng, &nMols);
760 for (int64_t k = 0; k < nMols; k++)
762 tng_molecule_of_index_get(tng, k, &iterMol);
767 tng_molecule_cnt_set(tng, iterMol, 0);
772 void gmx_tng_set_compression_precision(gmx_tng_trajectory_t gmx_tng,
776 tng_compression_precision_set(gmx_tng->tng, prec);
778 GMX_UNUSED_VALUE(gmx_tng);
779 GMX_UNUSED_VALUE(prec);
783 void gmx_tng_prepare_low_prec_writing(gmx_tng_trajectory_t gmx_tng,
784 const gmx_mtop_t *mtop,
785 const t_inputrec *ir)
788 gmx_tng_add_mtop(gmx_tng, mtop);
789 add_selection_groups(gmx_tng, mtop);
790 set_writing_intervals(gmx_tng, TRUE, ir);
791 tng_time_per_frame_set(gmx_tng->tng, ir->delta_t * PICO);
792 gmx_tng->timePerFrameIsSet = true;
793 gmx_tng_set_compression_precision(gmx_tng, ir->x_compression_precision);
795 GMX_UNUSED_VALUE(gmx_tng);
796 GMX_UNUSED_VALUE(mtop);
797 GMX_UNUSED_VALUE(ir);
801 void gmx_fwrite_tng(gmx_tng_trajectory_t gmx_tng,
802 const gmx_bool bUseLossyCompression,
804 real elapsedPicoSeconds,
813 typedef tng_function_status (*write_data_func_pointer)(tng_trajectory_t,
823 static write_data_func_pointer write_data = tng_util_generic_with_time_double_write;
825 static write_data_func_pointer write_data = tng_util_generic_with_time_write;
827 double elapsedSeconds = elapsedPicoSeconds * PICO;
834 /* This function might get called when the type of the
835 compressed trajectory is actually XTC. So we exit and move
839 tng_trajectory_t tng = gmx_tng->tng;
841 // While the GROMACS interface to this routine specifies 'step', TNG itself
842 // only uses 'frame index' internally, although it suggests that it's a good
843 // idea to let this represent the step rather than just frame numbers.
845 // However, the way the GROMACS interface works, there are cases where
846 // the step is simply not set, so all frames rather have step=0.
847 // If we call the lower-level TNG routines with the same frame index
848 // (which is set from the step) multiple times, things will go very
849 // wrong (overwritten data).
851 // To avoid this, we require the step value to always be larger than the
852 // previous value, and if this is not true we simply set it to a value
853 // one unit larger than the previous step.
855 // Note: We do allow the user to specify any crazy value the want for the
856 // first step. If it is "not set", GROMACS will have used the value 0.
857 if (gmx_tng->lastStepDataIsValid && step <= gmx_tng->lastStep)
859 step = gmx_tng->lastStep + 1;
862 // Now that we have fixed the potentially incorrect step, we can also set
863 // the time per frame if it was not already done, and we have
864 // step/time information from the last frame so it is possible to calculate it.
865 // Note that we do allow the time to be the same for all steps, or even
866 // decreasing. In that case we will simply say the time per step is 0
867 // or negative. A bit strange, but a correct representation of the data :-)
868 if (!gmx_tng->timePerFrameIsSet && gmx_tng->lastTimeDataIsValid && gmx_tng->lastStepDataIsValid)
870 double deltaTime = elapsedSeconds - gmx_tng->lastTime;
871 std::int64_t deltaStep = step - gmx_tng->lastStep;
872 tng_time_per_frame_set(tng, deltaTime / deltaStep );
873 gmx_tng->timePerFrameIsSet = true;
876 tng_num_particles_get(tng, &nParticles);
877 if (nAtoms != static_cast<int>(nParticles))
879 tng_implicit_num_particles_set(tng, nAtoms);
882 if (bUseLossyCompression)
884 compression = TNG_TNG_COMPRESSION;
888 compression = TNG_GZIP_COMPRESSION;
891 /* The writing is done using write_data, which writes float or double
892 * depending on the GROMACS compilation. */
895 GMX_ASSERT(box, "Need a non-NULL box if positions are written");
897 if (write_data(tng, step, elapsedSeconds,
898 reinterpret_cast<const real *>(x),
899 3, TNG_TRAJ_POSITIONS, "POSITIONS",
900 TNG_PARTICLE_BLOCK_DATA,
901 compression) != TNG_SUCCESS)
903 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
909 if (write_data(tng, step, elapsedSeconds,
910 reinterpret_cast<const real *>(v),
911 3, TNG_TRAJ_VELOCITIES, "VELOCITIES",
912 TNG_PARTICLE_BLOCK_DATA,
913 compression) != TNG_SUCCESS)
915 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
921 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
922 * compression for forces regardless of output mode */
923 if (write_data(tng, step, elapsedSeconds,
924 reinterpret_cast<const real *>(f),
925 3, TNG_TRAJ_FORCES, "FORCES",
926 TNG_PARTICLE_BLOCK_DATA,
927 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
929 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
935 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
936 * compression for box shape regardless of output mode */
937 if (write_data(tng, step, elapsedSeconds,
938 reinterpret_cast<const real *>(box),
939 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE",
940 TNG_NON_PARTICLE_BLOCK_DATA,
941 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
943 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
949 /* TNG-MF1 compression only compresses positions and velocities. Use lossless
950 * compression for lambda regardless of output mode */
951 if (write_data(tng, step, elapsedSeconds,
952 reinterpret_cast<const real *>(&lambda),
953 1, TNG_GMX_LAMBDA, "LAMBDAS",
954 TNG_NON_PARTICLE_BLOCK_DATA,
955 TNG_GZIP_COMPRESSION) != TNG_SUCCESS)
957 gmx_file("Cannot write TNG trajectory frame; maybe you are out of disk space?");
961 // Update the data in the wrapper
963 gmx_tng->lastStepDataIsValid = true;
964 gmx_tng->lastStep = step;
965 gmx_tng->lastTimeDataIsValid = true;
966 gmx_tng->lastTime = elapsedSeconds;
968 GMX_UNUSED_VALUE(gmx_tng);
969 GMX_UNUSED_VALUE(bUseLossyCompression);
970 GMX_UNUSED_VALUE(step);
971 GMX_UNUSED_VALUE(elapsedPicoSeconds);
972 GMX_UNUSED_VALUE(lambda);
973 GMX_UNUSED_VALUE(box);
974 GMX_UNUSED_VALUE(nAtoms);
981 void fflush_tng(gmx_tng_trajectory_t gmx_tng)
988 tng_frame_set_premature_write(gmx_tng->tng, TNG_USE_HASH);
990 GMX_UNUSED_VALUE(gmx_tng);
994 float gmx_tng_get_time_of_final_frame(gmx_tng_trajectory_t gmx_tng)
1000 tng_trajectory_t tng = gmx_tng->tng;
1002 tng_num_frames_get(tng, &nFrames);
1003 tng_util_time_of_frame_get(tng, nFrames - 1, &time);
1005 fTime = time / PICO;
1008 GMX_UNUSED_VALUE(gmx_tng);
1013 void gmx_prepare_tng_writing(const char *filename,
1015 gmx_tng_trajectory_t *gmx_tng_input,
1016 gmx_tng_trajectory_t *gmx_tng_output,
1018 const gmx_mtop_t *mtop,
1020 const char *indexGroupName)
1023 tng_trajectory_t *input = (gmx_tng_input && *gmx_tng_input) ? &(*gmx_tng_input)->tng : nullptr;
1024 /* FIXME after 5.0: Currently only standard block types are read */
1025 const int defaultNumIds = 5;
1026 static int64_t fallbackIds[defaultNumIds] =
1028 TNG_TRAJ_BOX_SHAPE, TNG_TRAJ_POSITIONS,
1029 TNG_TRAJ_VELOCITIES, TNG_TRAJ_FORCES,
1032 static char fallbackNames[defaultNumIds][32] =
1034 "BOX SHAPE", "POSITIONS", "VELOCITIES",
1038 typedef tng_function_status (*set_writing_interval_func_pointer)(tng_trajectory_t,
1046 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_double_set;
1048 set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_set;
1051 gmx_tng_open(filename, mode, gmx_tng_output);
1052 tng_trajectory_t *output = &(*gmx_tng_output)->tng;
1054 /* Do we have an input file in TNG format? If so, then there's
1055 more data we can copy over, rather than having to improvise. */
1056 if (gmx_tng_input && *gmx_tng_input)
1058 /* Set parameters (compression, time per frame, molecule
1059 * information, number of frames per frame set and writing
1060 * intervals of positions, box shape and lambdas) of the
1061 * output tng container based on their respective values int
1062 * the input tng container */
1063 double time, compression_precision;
1064 int64_t n_frames_per_frame_set, interval = -1;
1066 tng_compression_precision_get(*input, &compression_precision);
1067 tng_compression_precision_set(*output, compression_precision);
1068 // TODO make this configurable in a future version
1069 char compression_type = TNG_TNG_COMPRESSION;
1071 tng_molecule_system_copy(*input, *output);
1073 tng_time_per_frame_get(*input, &time);
1074 tng_time_per_frame_set(*output, time);
1075 // Since we have copied the value from the input TNG we should not change it again
1076 (*gmx_tng_output)->timePerFrameIsSet = true;
1078 tng_num_frames_per_frame_set_get(*input, &n_frames_per_frame_set);
1079 tng_num_frames_per_frame_set_set(*output, n_frames_per_frame_set);
1081 for (int i = 0; i < defaultNumIds; i++)
1083 if (tng_data_get_stride_length(*input, fallbackIds[i], -1, &interval)
1086 switch (fallbackIds[i])
1088 case TNG_TRAJ_POSITIONS:
1089 case TNG_TRAJ_VELOCITIES:
1090 set_writing_interval(*output, interval, 3, fallbackIds[i],
1091 fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
1094 case TNG_TRAJ_FORCES:
1095 set_writing_interval(*output, interval, 3, fallbackIds[i],
1096 fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
1097 TNG_GZIP_COMPRESSION);
1099 case TNG_TRAJ_BOX_SHAPE:
1100 set_writing_interval(*output, interval, 9, fallbackIds[i],
1101 fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
1102 TNG_GZIP_COMPRESSION);
1103 (*gmx_tng_output)->boxOutputInterval = interval;
1105 case TNG_GMX_LAMBDA:
1106 set_writing_interval(*output, interval, 1, fallbackIds[i],
1107 fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
1108 TNG_GZIP_COMPRESSION);
1109 (*gmx_tng_output)->lambdaOutputInterval = interval;
1120 /* TODO after trjconv is modularized: fix this so the user can
1121 change precision when they are doing an operation where
1122 this makes sense, and not otherwise.
1124 char compression = bUseLossyCompression ? TNG_TNG_COMPRESSION : TNG_GZIP_COMPRESSION;
1125 gmx_tng_set_compression_precision(*output, ndec2prec(nDecimalsOfPrecision));
1127 gmx_tng_add_mtop(*gmx_tng_output, mtop);
1128 tng_num_frames_per_frame_set_set(*output, 1);
1131 if (index && nAtoms > 0)
1133 gmx_tng_setup_atom_subgroup(*gmx_tng_output, nAtoms, index, indexGroupName);
1136 /* If for some reason there are more requested atoms than there are atoms in the
1137 * molecular system create a number of implicit atoms (without atom data) to
1138 * compensate for that. */
1141 tng_implicit_num_particles_set(*output, nAtoms);
1144 GMX_UNUSED_VALUE(filename);
1145 GMX_UNUSED_VALUE(mode);
1146 GMX_UNUSED_VALUE(gmx_tng_input);
1147 GMX_UNUSED_VALUE(gmx_tng_output);
1148 GMX_UNUSED_VALUE(nAtoms);
1149 GMX_UNUSED_VALUE(mtop);
1150 GMX_UNUSED_VALUE(index);
1151 GMX_UNUSED_VALUE(indexGroupName);
1155 void gmx_write_tng_from_trxframe(gmx_tng_trajectory_t gmx_tng_output,
1156 const t_trxframe *frame,
1162 natoms = frame->natoms;
1164 gmx_fwrite_tng(gmx_tng_output,
1175 GMX_UNUSED_VALUE(gmx_tng_output);
1176 GMX_UNUSED_VALUE(frame);
1177 GMX_UNUSED_VALUE(natoms);
1186 convert_array_to_real_array(void *from,
1191 const char datatype)
1195 const bool useDouble = GMX_DOUBLE;
1198 case TNG_FLOAT_DATA:
1203 memcpy(to, from, nValues * sizeof(real) * nAtoms);
1207 for (i = 0; i < nAtoms; i++)
1209 for (j = 0; j < nValues; j++)
1211 to[i*nValues+j] = reinterpret_cast<float *>(from)[i*nValues+j] * fact;
1218 for (i = 0; i < nAtoms; i++)
1220 for (j = 0; j < nValues; j++)
1222 to[i*nValues+j] = reinterpret_cast<float *>(from)[i*nValues+j] * fact;
1228 for (i = 0; i < nAtoms; i++)
1230 for (j = 0; j < nValues; j++)
1232 to[i*nValues+j] = reinterpret_cast<int64_t *>(from)[i*nValues+j] * fact;
1236 case TNG_DOUBLE_DATA:
1237 if (sizeof(real) == sizeof(double))
1241 memcpy(to, from, nValues * sizeof(real) * nAtoms);
1245 for (i = 0; i < nAtoms; i++)
1247 for (j = 0; j < nValues; j++)
1249 to[i*nValues+j] = reinterpret_cast<double *>(from)[i*nValues+j] * fact;
1256 for (i = 0; i < nAtoms; i++)
1258 for (j = 0; j < nValues; j++)
1260 to[i*nValues+j] = reinterpret_cast<double *>(from)[i*nValues+j] * fact;
1266 gmx_incons("Illegal datatype when converting values to a real array!");
1270 real getDistanceScaleFactor(gmx_tng_trajectory_t in)
1273 real distanceScaleFactor;
1275 // TODO Hopefully, TNG 2.0 will do this kind of thing for us
1276 tng_distance_unit_exponential_get(in->tng, &exp);
1278 // GROMACS expects distances in nm
1282 distanceScaleFactor = NANO/NANO;
1285 distanceScaleFactor = NANO/ANGSTROM;
1288 distanceScaleFactor = pow(10.0, exp + 9.0);
1291 return distanceScaleFactor;
1297 void gmx_tng_setup_atom_subgroup(gmx_tng_trajectory_t gmx_tng,
1303 int64_t nAtoms, cnt, nMols;
1304 tng_molecule_t mol, iterMol;
1308 tng_function_status stat;
1309 tng_trajectory_t tng = gmx_tng->tng;
1311 tng_num_particles_get(tng, &nAtoms);
1318 stat = tng_molecule_find(tng, name, -1, &mol);
1319 if (stat == TNG_SUCCESS)
1321 tng_molecule_num_atoms_get(tng, mol, &nAtoms);
1322 tng_molecule_cnt_get(tng, mol, &cnt);
1332 if (stat == TNG_FAILURE)
1334 /* The indexed atoms are added to one separate molecule. */
1335 tng_molecule_alloc(tng, &mol);
1336 tng_molecule_name_set(tng, mol, name);
1337 tng_molecule_chain_add(tng, mol, "", &chain);
1339 for (int i = 0; i < nind; i++)
1341 char temp_name[256], temp_type[256];
1343 /* Try to retrieve the residue name of the atom */
1344 stat = tng_residue_name_of_particle_nr_get(tng, ind[i], temp_name, 256);
1345 if (stat != TNG_SUCCESS)
1347 temp_name[0] = '\0';
1349 /* Check if the molecule of the selection already contains this residue */
1350 if (tng_chain_residue_find(tng, chain, temp_name, -1, &res)
1353 tng_chain_residue_add(tng, chain, temp_name, &res);
1355 /* Try to find the original name and type of the atom */
1356 stat = tng_atom_name_of_particle_nr_get(tng, ind[i], temp_name, 256);
1357 if (stat != TNG_SUCCESS)
1359 temp_name[0] = '\0';
1361 stat = tng_atom_type_of_particle_nr_get(tng, ind[i], temp_type, 256);
1362 if (stat != TNG_SUCCESS)
1364 temp_type[0] = '\0';
1366 tng_residue_atom_w_id_add(tng, res, temp_name, temp_type, ind[i], &atom);
1368 tng_molecule_existing_add(tng, &mol);
1370 /* Set the count of the molecule containing the selected atoms to 1 and all
1371 * other molecules to 0 */
1372 tng_molecule_cnt_set(tng, mol, 1);
1373 tng_num_molecule_types_get(tng, &nMols);
1374 for (int64_t k = 0; k < nMols; k++)
1376 tng_molecule_of_index_get(tng, k, &iterMol);
1381 tng_molecule_cnt_set(tng, iterMol, 0);
1384 GMX_UNUSED_VALUE(gmx_tng);
1385 GMX_UNUSED_VALUE(nind);
1386 GMX_UNUSED_VALUE(ind);
1387 GMX_UNUSED_VALUE(name);
1391 /* TODO: If/when TNG acquires the ability to copy data blocks without
1392 * uncompressing them, then this implemenation should be reconsidered.
1393 * Ideally, gmx trjconv -f a.tng -o b.tng -b 10 -e 20 would be fast
1394 * and lose no information. */
1395 gmx_bool gmx_read_next_tng_frame(gmx_tng_trajectory_t gmx_tng_input,
1397 int64_t *requestedIds,
1398 int numRequestedIds)
1401 tng_trajectory_t input = gmx_tng_input->tng;
1402 gmx_bool bOK = TRUE;
1403 tng_function_status stat;
1404 int64_t numberOfAtoms = -1, frameNumber = -1;
1405 int64_t nBlocks, blockId, *blockIds = nullptr, codecId;
1407 void *values = nullptr;
1408 double frameTime = -1.0;
1409 int size, blockDependency;
1411 const int defaultNumIds = 5;
1412 static int64_t fallbackRequestedIds[defaultNumIds] =
1414 TNG_TRAJ_BOX_SHAPE, TNG_TRAJ_POSITIONS,
1415 TNG_TRAJ_VELOCITIES, TNG_TRAJ_FORCES,
1422 fr->bLambda = FALSE;
1430 /* If no specific IDs were requested read all block types that can
1431 * currently be interpreted */
1432 if (!requestedIds || numRequestedIds == 0)
1434 numRequestedIds = defaultNumIds;
1435 requestedIds = fallbackRequestedIds;
1438 stat = tng_num_particles_get(input, &numberOfAtoms);
1439 if (stat != TNG_SUCCESS)
1441 gmx_file("Cannot determine number of atoms from TNG file.");
1443 fr->natoms = numberOfAtoms;
1445 bool nextFrameExists = gmx_get_tng_data_block_types_of_next_frame(gmx_tng_input,
1452 gmx::unique_cptr<int64_t, gmx::free_wrapper> blockIdsGuard(blockIds);
1453 if (!nextFrameExists)
1463 for (int64_t i = 0; i < nBlocks; i++)
1465 blockId = blockIds[i];
1466 tng_data_block_dependency_get(input, blockId, &blockDependency);
1467 if (blockDependency & TNG_PARTICLE_DEPENDENT)
1469 stat = tng_util_particle_data_next_frame_read(input,
1478 stat = tng_util_non_particle_data_next_frame_read(input,
1485 if (stat == TNG_CRITICAL)
1487 gmx_file("Cannot read positions from TNG file.");
1490 else if (stat == TNG_FAILURE)
1496 case TNG_TRAJ_BOX_SHAPE:
1500 size = sizeof(int64_t);
1502 case TNG_FLOAT_DATA:
1503 size = sizeof(float);
1505 case TNG_DOUBLE_DATA:
1506 size = sizeof(double);
1509 gmx_incons("Illegal datatype of box shape values!");
1511 for (int i = 0; i < DIM; i++)
1513 convert_array_to_real_array(reinterpret_cast<char *>(values) + size * i * DIM,
1514 reinterpret_cast<real *>(fr->box[i]),
1515 getDistanceScaleFactor(gmx_tng_input),
1522 case TNG_TRAJ_POSITIONS:
1523 srenew(fr->x, fr->natoms);
1524 convert_array_to_real_array(values,
1525 reinterpret_cast<real *>(fr->x),
1526 getDistanceScaleFactor(gmx_tng_input),
1531 tng_util_frame_current_compression_get(input, blockId, &codecId, &prec);
1532 /* This must be updated if/when more lossy compression methods are added */
1533 if (codecId == TNG_TNG_COMPRESSION)
1539 case TNG_TRAJ_VELOCITIES:
1540 srenew(fr->v, fr->natoms);
1541 convert_array_to_real_array(values,
1542 reinterpret_cast<real *>(fr->v),
1543 getDistanceScaleFactor(gmx_tng_input),
1548 tng_util_frame_current_compression_get(input, blockId, &codecId, &prec);
1549 /* This must be updated if/when more lossy compression methods are added */
1550 if (codecId == TNG_TNG_COMPRESSION)
1556 case TNG_TRAJ_FORCES:
1557 srenew(fr->f, fr->natoms);
1558 convert_array_to_real_array(values,
1559 reinterpret_cast<real *>(fr->f),
1560 getDistanceScaleFactor(gmx_tng_input),
1566 case TNG_GMX_LAMBDA:
1569 case TNG_FLOAT_DATA:
1570 fr->lambda = *(reinterpret_cast<float *>(values));
1572 case TNG_DOUBLE_DATA:
1573 fr->lambda = *(reinterpret_cast<double *>(values));
1576 gmx_incons("Illegal datatype lambda value!");
1581 gmx_warning("Illegal block type! Currently GROMACS tools can only handle certain data types. Skipping block.");
1583 /* values does not have to be freed before reading next frame. It will
1584 * be reallocated if it is not NULL. */
1587 fr->step = frameNumber;
1590 // Convert the time to ps
1591 fr->time = frameTime / PICO;
1592 fr->bTime = (frameTime > 0);
1594 // TODO This does not leak, but is not exception safe.
1595 /* values must be freed before leaving this function */
1600 GMX_UNUSED_VALUE(gmx_tng_input);
1601 GMX_UNUSED_VALUE(fr);
1602 GMX_UNUSED_VALUE(requestedIds);
1603 GMX_UNUSED_VALUE(numRequestedIds);
1608 void gmx_print_tng_molecule_system(gmx_tng_trajectory_t gmx_tng_input,
1612 int64_t nMolecules, nChains, nResidues, nAtoms, nFramesRead;
1613 int64_t strideLength, nParticlesRead, nValuesPerFrameRead, *molCntList;
1614 tng_molecule_t molecule;
1616 tng_residue_t residue;
1618 tng_function_status stat;
1622 void *data = nullptr;
1623 std::vector<real> atomCharges;
1624 std::vector<real> atomMasses;
1625 tng_trajectory_t input = gmx_tng_input->tng;
1627 tng_num_molecule_types_get(input, &nMolecules);
1628 tng_molecule_cnt_list_get(input, &molCntList);
1629 /* Can the number of particles change in the trajectory or is it constant? */
1630 tng_num_particles_variable_get(input, &varNAtoms);
1632 for (int64_t i = 0; i < nMolecules; i++)
1634 tng_molecule_of_index_get(input, i, &molecule);
1635 tng_molecule_name_get(input, molecule, str, 256);
1636 if (varNAtoms == TNG_CONSTANT_N_ATOMS)
1638 if (static_cast<int>(molCntList[i]) == 0)
1642 fprintf(stream, "Molecule: %s, count: %d\n", str, static_cast<int>(molCntList[i]));
1646 fprintf(stream, "Molecule: %s\n", str);
1648 tng_molecule_num_chains_get(input, molecule, &nChains);
1651 for (int64_t j = 0; j < nChains; j++)
1653 tng_molecule_chain_of_index_get(input, molecule, j, &chain);
1654 tng_chain_name_get(input, chain, str, 256);
1655 fprintf(stream, "\tChain: %s\n", str);
1656 tng_chain_num_residues_get(input, chain, &nResidues);
1657 for (int64_t k = 0; k < nResidues; k++)
1659 tng_chain_residue_of_index_get(input, chain, k, &residue);
1660 tng_residue_name_get(input, residue, str, 256);
1661 fprintf(stream, "\t\tResidue: %s\n", str);
1662 tng_residue_num_atoms_get(input, residue, &nAtoms);
1663 for (int64_t l = 0; l < nAtoms; l++)
1665 tng_residue_atom_of_index_get(input, residue, l, &atom);
1666 tng_atom_name_get(input, atom, str, 256);
1667 fprintf(stream, "\t\t\tAtom: %s", str);
1668 tng_atom_type_get(input, atom, str, 256);
1669 fprintf(stream, " (%s)\n", str);
1674 /* It is possible to have a molecule without chains, in which case
1675 * residues in the molecule can be iterated through without going
1676 * through chains. */
1679 tng_molecule_num_residues_get(input, molecule, &nResidues);
1682 for (int64_t k = 0; k < nResidues; k++)
1684 tng_molecule_residue_of_index_get(input, molecule, k, &residue);
1685 tng_residue_name_get(input, residue, str, 256);
1686 fprintf(stream, "\t\tResidue: %s\n", str);
1687 tng_residue_num_atoms_get(input, residue, &nAtoms);
1688 for (int64_t l = 0; l < nAtoms; l++)
1690 tng_residue_atom_of_index_get(input, residue, l, &atom);
1691 tng_atom_name_get(input, atom, str, 256);
1692 fprintf(stream, "\t\t\tAtom: %s", str);
1693 tng_atom_type_get(input, atom, str, 256);
1694 fprintf(stream, " (%s)\n", str);
1700 tng_molecule_num_atoms_get(input, molecule, &nAtoms);
1701 for (int64_t l = 0; l < nAtoms; l++)
1703 tng_molecule_atom_of_index_get(input, molecule, l, &atom);
1704 tng_atom_name_get(input, atom, str, 256);
1705 fprintf(stream, "\t\t\tAtom: %s", str);
1706 tng_atom_type_get(input, atom, str, 256);
1707 fprintf(stream, " (%s)\n", str);
1713 tng_num_particles_get(input, &nAtoms);
1714 stat = tng_particle_data_vector_get(input, TNG_TRAJ_PARTIAL_CHARGES, &data, &nFramesRead,
1715 &strideLength, &nParticlesRead,
1716 &nValuesPerFrameRead, &datatype);
1717 if (stat == TNG_SUCCESS)
1719 atomCharges.resize(nAtoms);
1720 convert_array_to_real_array(data,
1727 fprintf(stream, "Atom Charges (%d):\n", int(nAtoms));
1728 for (int64_t i = 0; i < nAtoms; i += 10)
1730 fprintf(stream, "Atom Charges [%8d-]=[", int(i));
1731 for (int64_t j = 0; (j < 10 && i + j < nAtoms); j++)
1733 fprintf(stream, " %12.5e", atomCharges[i + j]);
1735 fprintf(stream, "]\n");
1739 stat = tng_particle_data_vector_get(input, TNG_TRAJ_MASSES, &data, &nFramesRead,
1740 &strideLength, &nParticlesRead,
1741 &nValuesPerFrameRead, &datatype);
1742 if (stat == TNG_SUCCESS)
1744 atomMasses.resize(nAtoms);
1745 convert_array_to_real_array(data,
1752 fprintf(stream, "Atom Masses (%d):\n", int(nAtoms));
1753 for (int64_t i = 0; i < nAtoms; i += 10)
1755 fprintf(stream, "Atom Masses [%8d-]=[", int(i));
1756 for (int64_t j = 0; (j < 10 && i + j < nAtoms); j++)
1758 fprintf(stream, " %12.5e", atomMasses[i + j]);
1760 fprintf(stream, "]\n");
1766 GMX_UNUSED_VALUE(gmx_tng_input);
1767 GMX_UNUSED_VALUE(stream);
1771 gmx_bool gmx_get_tng_data_block_types_of_next_frame(gmx_tng_trajectory_t gmx_tng_input,
1774 int64_t *requestedIds,
1780 tng_function_status stat;
1781 tng_trajectory_t input = gmx_tng_input->tng;
1783 stat = tng_util_trajectory_next_frame_present_data_blocks_find(input, frame,
1784 nRequestedIds, requestedIds,
1788 if (stat == TNG_CRITICAL)
1790 gmx_file("Cannot read TNG file. Cannot find data blocks of next frame.");
1792 else if (stat == TNG_FAILURE)
1798 GMX_UNUSED_VALUE(gmx_tng_input);
1799 GMX_UNUSED_VALUE(frame);
1800 GMX_UNUSED_VALUE(nRequestedIds);
1801 GMX_UNUSED_VALUE(requestedIds);
1802 GMX_UNUSED_VALUE(nextFrame);
1803 GMX_UNUSED_VALUE(nBlocks);
1804 GMX_UNUSED_VALUE(blockIds);
1809 gmx_bool gmx_get_tng_data_next_frame_of_block_type(gmx_tng_trajectory_t gmx_tng_input,
1812 int64_t *frameNumber,
1814 int64_t *nValuesPerFrame,
1822 tng_function_status stat;
1825 int blockDependency;
1826 void *data = nullptr;
1828 tng_trajectory_t input = gmx_tng_input->tng;
1830 stat = tng_data_block_name_get(input, blockId, name, maxLen);
1831 if (stat != TNG_SUCCESS)
1833 gmx_file("Cannot read next frame of TNG file");
1835 stat = tng_data_block_dependency_get(input, blockId, &blockDependency);
1836 if (stat != TNG_SUCCESS)
1838 gmx_file("Cannot read next frame of TNG file");
1840 if (blockDependency & TNG_PARTICLE_DEPENDENT)
1842 tng_num_particles_get(input, nAtoms);
1843 stat = tng_util_particle_data_next_frame_read(input,
1852 *nAtoms = 1; /* There are not actually any atoms, but it is used for
1853 allocating memory */
1854 stat = tng_util_non_particle_data_next_frame_read(input,
1861 if (stat == TNG_CRITICAL)
1863 gmx_file("Cannot read next frame of TNG file");
1865 if (stat == TNG_FAILURE)
1871 stat = tng_data_block_num_values_per_frame_get(input, blockId, nValuesPerFrame);
1872 if (stat != TNG_SUCCESS)
1874 gmx_file("Cannot read next frame of TNG file");
1876 srenew(*values, sizeof(real) * *nValuesPerFrame * *nAtoms);
1877 convert_array_to_real_array(data,
1879 getDistanceScaleFactor(gmx_tng_input),
1884 tng_util_frame_current_compression_get(input, blockId, &codecId, &localPrec);
1886 /* This must be updated if/when more lossy compression methods are added */
1887 if (codecId != TNG_TNG_COMPRESSION)
1901 GMX_UNUSED_VALUE(gmx_tng_input);
1902 GMX_UNUSED_VALUE(blockId);
1903 GMX_UNUSED_VALUE(values);
1904 GMX_UNUSED_VALUE(frameNumber);
1905 GMX_UNUSED_VALUE(frameTime);
1906 GMX_UNUSED_VALUE(nValuesPerFrame);
1907 GMX_UNUSED_VALUE(nAtoms);
1908 GMX_UNUSED_VALUE(prec);
1909 GMX_UNUSED_VALUE(name);
1910 GMX_UNUSED_VALUE(maxLen);
1911 GMX_UNUSED_VALUE(bOK);
1916 int gmx_tng_get_box_output_interval(gmx_tng_trajectory_t gmx_tng)
1919 return gmx_tng->boxOutputInterval;
1921 GMX_UNUSED_VALUE(gmx_tng);
1925 int gmx_tng_get_lambda_output_interval(gmx_tng_trajectory_t gmx_tng)
1928 return gmx_tng->lambdaOutputInterval;
1930 GMX_UNUSED_VALUE(gmx_tng);