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39 /* This file is completely threadsafe - keep it that way! */
50 #include "gromacs/compat/make_unique.h"
51 #include "gromacs/fileio/filetypes.h"
52 #include "gromacs/fileio/gmxfio.h"
53 #include "gromacs/fileio/gmxfio-xdr.h"
54 #include "gromacs/math/units.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/mdtypes/awh-history.h"
57 #include "gromacs/mdtypes/awh-params.h"
58 #include "gromacs/mdtypes/inputrec.h"
59 #include "gromacs/mdtypes/md_enums.h"
60 #include "gromacs/mdtypes/pull-params.h"
61 #include "gromacs/mdtypes/state.h"
62 #include "gromacs/pbcutil/boxutilities.h"
63 #include "gromacs/pbcutil/pbc.h"
64 #include "gromacs/topology/block.h"
65 #include "gromacs/topology/ifunc.h"
66 #include "gromacs/topology/mtop_util.h"
67 #include "gromacs/topology/symtab.h"
68 #include "gromacs/topology/topology.h"
69 #include "gromacs/utility/arraysize.h"
70 #include "gromacs/utility/baseversion.h"
71 #include "gromacs/utility/cstringutil.h"
72 #include "gromacs/utility/fatalerror.h"
73 #include "gromacs/utility/futil.h"
74 #include "gromacs/utility/gmxassert.h"
75 #include "gromacs/utility/keyvaluetreebuilder.h"
76 #include "gromacs/utility/keyvaluetreeserializer.h"
77 #include "gromacs/utility/smalloc.h"
78 #include "gromacs/utility/snprintf.h"
79 #include "gromacs/utility/txtdump.h"
81 #define TPX_TAG_RELEASE "release"
83 /*! \brief Tag string for the file format written to run input files
84 * written by this version of the code.
86 * Change this if you want to change the run input format in a feature
87 * branch. This ensures that there will not be different run input
88 * formats around which cannot be distinguished, while not causing
89 * problems rebasing the feature branch onto upstream changes. When
90 * merging with mainstream GROMACS, set this tag string back to
91 * TPX_TAG_RELEASE, and instead add an element to tpxv.
93 static const char *tpx_tag = TPX_TAG_RELEASE;
95 /*! \brief Enum of values that describe the contents of a tpr file
96 * whose format matches a version number
98 * The enum helps the code be more self-documenting and ensure merges
99 * do not silently resolve when two patches make the same bump. When
100 * adding new functionality, add a new element just above tpxv_Count
101 * in this enumeration, and write code below that does the right thing
102 * according to the value of file_version.
105 tpxv_ComputationalElectrophysiology = 96, /**< support for ion/water position swaps (computational electrophysiology) */
106 tpxv_Use64BitRandomSeed, /**< change ld_seed from int to int64_t */
107 tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, /**< potentials for supporting coarse-grained force fields */
108 tpxv_InteractiveMolecularDynamics, /**< interactive molecular dynamics (IMD) */
109 tpxv_RemoveObsoleteParameters1, /**< remove optimize_fft, dihre_fc, nstcheckpoint */
110 tpxv_PullCoordTypeGeom, /**< add pull type and geometry per group and flat-bottom */
111 tpxv_PullGeomDirRel, /**< add pull geometry direction-relative */
112 tpxv_IntermolecularBondeds, /**< permit inter-molecular bonded interactions in the topology */
113 tpxv_CompElWithSwapLayerOffset, /**< added parameters for improved CompEl setups */
114 tpxv_CompElPolyatomicIonsAndMultipleIonTypes, /**< CompEl now can handle polyatomic ions and more than two types of ions */
115 tpxv_RemoveAdress, /**< removed support for AdResS */
116 tpxv_PullCoordNGroup, /**< add ngroup to pull coord */
117 tpxv_RemoveTwinRange, /**< removed support for twin-range interactions */
118 tpxv_ReplacePullPrintCOM12, /**< Replaced print-com-1, 2 with pull-print-com */
119 tpxv_PullExternalPotential, /**< Added pull type external potential */
120 tpxv_GenericParamsForElectricField, /**< Introduced KeyValueTree and moved electric field parameters */
121 tpxv_AcceleratedWeightHistogram, /**< sampling with accelerated weight histogram method (AWH) */
122 tpxv_RemoveImplicitSolvation, /**< removed support for implicit solvation */
123 tpxv_PullPrevStepCOMAsReference, /**< Enabled using the COM of the pull group of the last frame as reference for PBC */
124 tpxv_Count /**< the total number of tpxv versions */
127 /*! \brief Version number of the file format written to run input
128 * files by this version of the code.
130 * The tpx_version increases whenever the file format in the main
131 * development branch changes, due to an extension of the tpxv enum above.
132 * Backward compatibility for reading old run input files is maintained
133 * by checking this version number against that of the file and then using
134 * the correct code path.
136 * When developing a feature branch that needs to change the run input
137 * file format, change tpx_tag instead. */
138 static const int tpx_version = tpxv_Count - 1;
141 /* This number should only be increased when you edit the TOPOLOGY section
142 * or the HEADER of the tpx format.
143 * This way we can maintain forward compatibility too for all analysis tools
144 * and/or external programs that only need to know the atom/residue names,
145 * charges, and bond connectivity.
147 * It first appeared in tpx version 26, when I also moved the inputrecord
148 * to the end of the tpx file, so we can just skip it if we only
151 * In particular, it must be increased when adding new elements to
152 * ftupd, so that old code can read new .tpr files.
154 static const int tpx_generation = 26;
156 /* This number should be the most recent backwards incompatible version
157 * I.e., if this number is 9, we cannot read tpx version 9 with this code.
159 static const int tpx_incompatible_version = 57; // GMX4.0 has version 58
163 /* Struct used to maintain tpx compatibility when function types are added */
165 int fvnr; /* file version number in which the function type first appeared */
166 int ftype; /* function type */
170 * TODO The following three lines make little sense, please clarify if
171 * you've had to work out how ftupd works.
173 * The entries should be ordered in:
174 * 1. ascending function type number
175 * 2. ascending file version number
177 * Because we support reading of old .tpr file versions (even when
178 * mdrun can no longer run the simulation), we need to be able to read
179 * obsolete t_interaction_function types. Any data read from such
180 * fields is discarded. Their names have _NOLONGERUSED appended to
181 * them to make things clear.
183 static const t_ftupd ftupd[] = {
184 { 70, F_RESTRBONDS },
185 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRANGLES },
186 { 76, F_LINEAR_ANGLES },
187 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRDIHS },
188 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_CBTDIHS },
190 { 60, F_GB12_NOLONGERUSED },
191 { 61, F_GB13_NOLONGERUSED },
192 { 61, F_GB14_NOLONGERUSED },
193 { 72, F_GBPOL_NOLONGERUSED },
194 { 72, F_NPSOLVATION_NOLONGERUSED },
197 { 69, F_VTEMP_NOLONGERUSED},
199 { 76, F_ANHARM_POL },
202 { 79, F_DVDL_BONDED, },
203 { 79, F_DVDL_RESTRAINT },
204 { 79, F_DVDL_TEMPERATURE },
206 #define NFTUPD asize(ftupd)
208 /* Needed for backward compatibility */
211 /**************************************************************
213 * Now the higer level routines that do io of the structures and arrays
215 **************************************************************/
216 static void do_pullgrp_tpx_pre95(t_fileio *fio,
223 gmx_fio_do_int(fio, pgrp->nat);
226 snew(pgrp->ind, pgrp->nat);
228 gmx_fio_ndo_int(fio, pgrp->ind, pgrp->nat);
229 gmx_fio_do_int(fio, pgrp->nweight);
232 snew(pgrp->weight, pgrp->nweight);
234 gmx_fio_ndo_real(fio, pgrp->weight, pgrp->nweight);
235 gmx_fio_do_int(fio, pgrp->pbcatom);
236 gmx_fio_do_rvec(fio, pcrd->vec);
237 clear_rvec(pcrd->origin);
238 gmx_fio_do_rvec(fio, tmp);
240 gmx_fio_do_real(fio, pcrd->rate);
241 gmx_fio_do_real(fio, pcrd->k);
242 gmx_fio_do_real(fio, pcrd->kB);
245 static void do_pull_group(t_fileio *fio, t_pull_group *pgrp, gmx_bool bRead)
247 gmx_fio_do_int(fio, pgrp->nat);
250 snew(pgrp->ind, pgrp->nat);
252 gmx_fio_ndo_int(fio, pgrp->ind, pgrp->nat);
253 gmx_fio_do_int(fio, pgrp->nweight);
256 snew(pgrp->weight, pgrp->nweight);
258 gmx_fio_ndo_real(fio, pgrp->weight, pgrp->nweight);
259 gmx_fio_do_int(fio, pgrp->pbcatom);
262 static void do_pull_coord(t_fileio *fio, t_pull_coord *pcrd,
263 gmx_bool bRead, int file_version,
264 int ePullOld, int eGeomOld, ivec dimOld)
266 if (file_version >= tpxv_PullCoordNGroup)
268 gmx_fio_do_int(fio, pcrd->eType);
269 if (file_version >= tpxv_PullExternalPotential)
271 if (pcrd->eType == epullEXTERNAL)
277 gmx_fio_do_string(fio, buf);
278 pcrd->externalPotentialProvider = gmx_strdup(buf);
282 gmx_fio_do_string(fio, pcrd->externalPotentialProvider);
287 pcrd->externalPotentialProvider = nullptr;
294 pcrd->externalPotentialProvider = nullptr;
297 /* Note that we try to support adding new geometries without
298 * changing the tpx version. This requires checks when printing the
299 * geometry string and a check and fatal_error in init_pull.
301 gmx_fio_do_int(fio, pcrd->eGeom);
302 gmx_fio_do_int(fio, pcrd->ngroup);
303 if (pcrd->ngroup <= c_pullCoordNgroupMax)
305 gmx_fio_ndo_int(fio, pcrd->group, pcrd->ngroup);
309 /* More groups in file than supported, this must be a new geometry
310 * that is not supported by our current code. Since we will not
311 * use the groups for this coord (checks in the pull and WHAM code
312 * ensure this), we can ignore the groups and set ngroup=0.
315 snew(dum, pcrd->ngroup);
316 gmx_fio_ndo_int(fio, dum, pcrd->ngroup);
321 gmx_fio_do_ivec(fio, pcrd->dim);
326 gmx_fio_do_int(fio, pcrd->group[0]);
327 gmx_fio_do_int(fio, pcrd->group[1]);
328 if (file_version >= tpxv_PullCoordTypeGeom)
330 pcrd->ngroup = (pcrd->eGeom == epullgDIRRELATIVE ? 4 : 2);
331 gmx_fio_do_int(fio, pcrd->eType);
332 gmx_fio_do_int(fio, pcrd->eGeom);
333 if (pcrd->ngroup == 4)
335 gmx_fio_do_int(fio, pcrd->group[2]);
336 gmx_fio_do_int(fio, pcrd->group[3]);
338 gmx_fio_do_ivec(fio, pcrd->dim);
342 pcrd->eType = ePullOld;
343 pcrd->eGeom = eGeomOld;
344 copy_ivec(dimOld, pcrd->dim);
347 gmx_fio_do_rvec(fio, pcrd->origin);
348 gmx_fio_do_rvec(fio, pcrd->vec);
349 if (file_version >= tpxv_PullCoordTypeGeom)
351 gmx_fio_do_gmx_bool(fio, pcrd->bStart);
355 /* This parameter is only printed, but not actually used by mdrun */
356 pcrd->bStart = FALSE;
358 gmx_fio_do_real(fio, pcrd->init);
359 gmx_fio_do_real(fio, pcrd->rate);
360 gmx_fio_do_real(fio, pcrd->k);
361 gmx_fio_do_real(fio, pcrd->kB);
364 static void do_expandedvals(t_fileio *fio, t_expanded *expand, t_lambda *fepvals, gmx_bool bRead, int file_version)
366 int n_lambda = fepvals->n_lambda;
368 /* reset the lambda calculation window */
369 fepvals->lambda_start_n = 0;
370 fepvals->lambda_stop_n = n_lambda;
371 if (file_version >= 79)
377 snew(expand->init_lambda_weights, n_lambda);
379 gmx_fio_ndo_real(fio, expand->init_lambda_weights, n_lambda);
380 gmx_fio_do_gmx_bool(fio, expand->bInit_weights);
383 gmx_fio_do_int(fio, expand->nstexpanded);
384 gmx_fio_do_int(fio, expand->elmcmove);
385 gmx_fio_do_int(fio, expand->elamstats);
386 gmx_fio_do_int(fio, expand->lmc_repeats);
387 gmx_fio_do_int(fio, expand->gibbsdeltalam);
388 gmx_fio_do_int(fio, expand->lmc_forced_nstart);
389 gmx_fio_do_int(fio, expand->lmc_seed);
390 gmx_fio_do_real(fio, expand->mc_temp);
391 gmx_fio_do_gmx_bool(fio, expand->bSymmetrizedTMatrix);
392 gmx_fio_do_int(fio, expand->nstTij);
393 gmx_fio_do_int(fio, expand->minvarmin);
394 gmx_fio_do_int(fio, expand->c_range);
395 gmx_fio_do_real(fio, expand->wl_scale);
396 gmx_fio_do_real(fio, expand->wl_ratio);
397 gmx_fio_do_real(fio, expand->init_wl_delta);
398 gmx_fio_do_gmx_bool(fio, expand->bWLoneovert);
399 gmx_fio_do_int(fio, expand->elmceq);
400 gmx_fio_do_int(fio, expand->equil_steps);
401 gmx_fio_do_int(fio, expand->equil_samples);
402 gmx_fio_do_int(fio, expand->equil_n_at_lam);
403 gmx_fio_do_real(fio, expand->equil_wl_delta);
404 gmx_fio_do_real(fio, expand->equil_ratio);
408 static void do_simtempvals(t_fileio *fio, t_simtemp *simtemp, int n_lambda, gmx_bool bRead,
411 if (file_version >= 79)
413 gmx_fio_do_int(fio, simtemp->eSimTempScale);
414 gmx_fio_do_real(fio, simtemp->simtemp_high);
415 gmx_fio_do_real(fio, simtemp->simtemp_low);
420 snew(simtemp->temperatures, n_lambda);
422 gmx_fio_ndo_real(fio, simtemp->temperatures, n_lambda);
427 static void do_imd(t_fileio *fio, t_IMD *imd, gmx_bool bRead)
429 gmx_fio_do_int(fio, imd->nat);
432 snew(imd->ind, imd->nat);
434 gmx_fio_ndo_int(fio, imd->ind, imd->nat);
437 static void do_fepvals(t_fileio *fio, t_lambda *fepvals, gmx_bool bRead, int file_version)
439 /* i is defined in the ndo_double macro; use g to iterate. */
443 /* free energy values */
445 if (file_version >= 79)
447 gmx_fio_do_int(fio, fepvals->init_fep_state);
448 gmx_fio_do_double(fio, fepvals->init_lambda);
449 gmx_fio_do_double(fio, fepvals->delta_lambda);
451 else if (file_version >= 59)
453 gmx_fio_do_double(fio, fepvals->init_lambda);
454 gmx_fio_do_double(fio, fepvals->delta_lambda);
458 gmx_fio_do_real(fio, rdum);
459 fepvals->init_lambda = rdum;
460 gmx_fio_do_real(fio, rdum);
461 fepvals->delta_lambda = rdum;
463 if (file_version >= 79)
465 gmx_fio_do_int(fio, fepvals->n_lambda);
468 snew(fepvals->all_lambda, efptNR);
470 for (g = 0; g < efptNR; g++)
472 if (fepvals->n_lambda > 0)
476 snew(fepvals->all_lambda[g], fepvals->n_lambda);
478 gmx_fio_ndo_double(fio, fepvals->all_lambda[g], fepvals->n_lambda);
479 gmx_fio_ndo_gmx_bool(fio, fepvals->separate_dvdl, efptNR);
481 else if (fepvals->init_lambda >= 0)
483 fepvals->separate_dvdl[efptFEP] = TRUE;
487 else if (file_version >= 64)
489 gmx_fio_do_int(fio, fepvals->n_lambda);
494 snew(fepvals->all_lambda, efptNR);
495 /* still allocate the all_lambda array's contents. */
496 for (g = 0; g < efptNR; g++)
498 if (fepvals->n_lambda > 0)
500 snew(fepvals->all_lambda[g], fepvals->n_lambda);
504 gmx_fio_ndo_double(fio, fepvals->all_lambda[efptFEP],
506 if (fepvals->init_lambda >= 0)
510 fepvals->separate_dvdl[efptFEP] = TRUE;
514 /* copy the contents of the efptFEP lambda component to all
515 the other components */
516 for (g = 0; g < efptNR; g++)
518 for (h = 0; h < fepvals->n_lambda; h++)
522 fepvals->all_lambda[g][h] =
523 fepvals->all_lambda[efptFEP][h];
532 fepvals->n_lambda = 0;
533 fepvals->all_lambda = nullptr;
534 if (fepvals->init_lambda >= 0)
536 fepvals->separate_dvdl[efptFEP] = TRUE;
539 gmx_fio_do_real(fio, fepvals->sc_alpha);
540 gmx_fio_do_int(fio, fepvals->sc_power);
541 if (file_version >= 79)
543 gmx_fio_do_real(fio, fepvals->sc_r_power);
547 fepvals->sc_r_power = 6.0;
549 gmx_fio_do_real(fio, fepvals->sc_sigma);
552 if (file_version >= 71)
554 fepvals->sc_sigma_min = fepvals->sc_sigma;
558 fepvals->sc_sigma_min = 0;
561 if (file_version >= 79)
563 gmx_fio_do_gmx_bool(fio, fepvals->bScCoul);
567 fepvals->bScCoul = TRUE;
569 if (file_version >= 64)
571 gmx_fio_do_int(fio, fepvals->nstdhdl);
575 fepvals->nstdhdl = 1;
578 if (file_version >= 73)
580 gmx_fio_do_int(fio, fepvals->separate_dhdl_file);
581 gmx_fio_do_int(fio, fepvals->dhdl_derivatives);
585 fepvals->separate_dhdl_file = esepdhdlfileYES;
586 fepvals->dhdl_derivatives = edhdlderivativesYES;
588 if (file_version >= 71)
590 gmx_fio_do_int(fio, fepvals->dh_hist_size);
591 gmx_fio_do_double(fio, fepvals->dh_hist_spacing);
595 fepvals->dh_hist_size = 0;
596 fepvals->dh_hist_spacing = 0.1;
598 if (file_version >= 79)
600 gmx_fio_do_int(fio, fepvals->edHdLPrintEnergy);
604 fepvals->edHdLPrintEnergy = edHdLPrintEnergyNO;
607 /* handle lambda_neighbors */
608 if ((file_version >= 83 && file_version < 90) || file_version >= 92)
610 gmx_fio_do_int(fio, fepvals->lambda_neighbors);
611 if ( (fepvals->lambda_neighbors >= 0) && (fepvals->init_fep_state >= 0) &&
612 (fepvals->init_lambda < 0) )
614 fepvals->lambda_start_n = (fepvals->init_fep_state -
615 fepvals->lambda_neighbors);
616 fepvals->lambda_stop_n = (fepvals->init_fep_state +
617 fepvals->lambda_neighbors + 1);
618 if (fepvals->lambda_start_n < 0)
620 fepvals->lambda_start_n = 0;;
622 if (fepvals->lambda_stop_n >= fepvals->n_lambda)
624 fepvals->lambda_stop_n = fepvals->n_lambda;
629 fepvals->lambda_start_n = 0;
630 fepvals->lambda_stop_n = fepvals->n_lambda;
635 fepvals->lambda_start_n = 0;
636 fepvals->lambda_stop_n = fepvals->n_lambda;
640 static void do_awhBias(t_fileio *fio, gmx::AwhBiasParams *awhBiasParams, gmx_bool bRead,
641 int gmx_unused file_version)
643 gmx_fio_do_int(fio, awhBiasParams->eTarget);
644 gmx_fio_do_double(fio, awhBiasParams->targetBetaScaling);
645 gmx_fio_do_double(fio, awhBiasParams->targetCutoff);
646 gmx_fio_do_int(fio, awhBiasParams->eGrowth);
647 gmx_fio_do_int(fio, awhBiasParams->bUserData);
648 gmx_fio_do_double(fio, awhBiasParams->errorInitial);
649 gmx_fio_do_int(fio, awhBiasParams->ndim);
650 gmx_fio_do_int(fio, awhBiasParams->shareGroup);
651 gmx_fio_do_gmx_bool(fio, awhBiasParams->equilibrateHistogram);
655 snew(awhBiasParams->dimParams, awhBiasParams->ndim);
658 for (int d = 0; d < awhBiasParams->ndim; d++)
660 gmx::AwhDimParams *dimParams = &awhBiasParams->dimParams[d];
662 gmx_fio_do_int(fio, dimParams->eCoordProvider);
663 gmx_fio_do_int(fio, dimParams->coordIndex);
664 gmx_fio_do_double(fio, dimParams->origin);
665 gmx_fio_do_double(fio, dimParams->end);
666 gmx_fio_do_double(fio, dimParams->period);
667 gmx_fio_do_double(fio, dimParams->forceConstant);
668 gmx_fio_do_double(fio, dimParams->diffusion);
669 gmx_fio_do_double(fio, dimParams->coordValueInit);
670 gmx_fio_do_double(fio, dimParams->coverDiameter);
674 static void do_awh(t_fileio *fio, gmx::AwhParams *awhParams, gmx_bool bRead,
675 int gmx_unused file_version)
677 gmx_fio_do_int(fio, awhParams->numBias);
678 gmx_fio_do_int(fio, awhParams->nstOut);
679 gmx_fio_do_int64(fio, awhParams->seed);
680 gmx_fio_do_int(fio, awhParams->nstSampleCoord);
681 gmx_fio_do_int(fio, awhParams->numSamplesUpdateFreeEnergy);
682 gmx_fio_do_int(fio, awhParams->ePotential);
683 gmx_fio_do_gmx_bool(fio, awhParams->shareBiasMultisim);
685 if (awhParams->numBias > 0)
689 snew(awhParams->awhBiasParams, awhParams->numBias);
692 for (int k = 0; k < awhParams->numBias; k++)
694 do_awhBias(fio, &awhParams->awhBiasParams[k], bRead, file_version);
699 static void do_pull(t_fileio *fio, pull_params_t *pull, gmx_bool bRead,
700 int file_version, int ePullOld)
706 if (file_version >= 95)
708 gmx_fio_do_int(fio, pull->ngroup);
710 gmx_fio_do_int(fio, pull->ncoord);
711 if (file_version < 95)
713 pull->ngroup = pull->ncoord + 1;
715 if (file_version < tpxv_PullCoordTypeGeom)
719 gmx_fio_do_int(fio, eGeomOld);
720 gmx_fio_do_ivec(fio, dimOld);
721 /* The inner cylinder radius, now removed */
722 gmx_fio_do_real(fio, dum);
724 gmx_fio_do_real(fio, pull->cylinder_r);
725 gmx_fio_do_real(fio, pull->constr_tol);
726 if (file_version >= 95)
728 gmx_fio_do_gmx_bool(fio, pull->bPrintCOM);
729 /* With file_version < 95 this value is set below */
731 if (file_version >= tpxv_ReplacePullPrintCOM12)
733 gmx_fio_do_gmx_bool(fio, pull->bPrintRefValue);
734 gmx_fio_do_gmx_bool(fio, pull->bPrintComp);
736 else if (file_version >= tpxv_PullCoordTypeGeom)
739 gmx_fio_do_int(fio, idum); /* used to be bPrintCOM2 */
740 gmx_fio_do_gmx_bool(fio, pull->bPrintRefValue);
741 gmx_fio_do_gmx_bool(fio, pull->bPrintComp);
745 pull->bPrintRefValue = FALSE;
746 pull->bPrintComp = TRUE;
748 gmx_fio_do_int(fio, pull->nstxout);
749 gmx_fio_do_int(fio, pull->nstfout);
750 if (file_version >= tpxv_PullPrevStepCOMAsReference)
752 gmx_fio_do_gmx_bool(fio, pull->bSetPbcRefToPrevStepCOM);
756 pull->bSetPbcRefToPrevStepCOM = FALSE;
760 snew(pull->group, pull->ngroup);
761 snew(pull->coord, pull->ncoord);
763 if (file_version < 95)
765 /* epullgPOS for position pulling, before epullgDIRPBC was removed */
766 if (eGeomOld == epullgDIRPBC)
768 gmx_fatal(FARGS, "pull-geometry=position is no longer supported");
770 if (eGeomOld > epullgDIRPBC)
775 for (g = 0; g < pull->ngroup; g++)
777 /* We read and ignore a pull coordinate for group 0 */
778 do_pullgrp_tpx_pre95(fio, &pull->group[g], &pull->coord[std::max(g-1, 0)],
782 pull->coord[g-1].group[0] = 0;
783 pull->coord[g-1].group[1] = g;
787 pull->bPrintCOM = (pull->group[0].nat > 0);
791 for (g = 0; g < pull->ngroup; g++)
793 do_pull_group(fio, &pull->group[g], bRead);
795 for (g = 0; g < pull->ncoord; g++)
797 do_pull_coord(fio, &pull->coord[g],
798 bRead, file_version, ePullOld, eGeomOld, dimOld);
804 static void do_rotgrp(t_fileio *fio, t_rotgrp *rotg, gmx_bool bRead)
806 gmx_fio_do_int(fio, rotg->eType);
807 gmx_fio_do_int(fio, rotg->bMassW);
808 gmx_fio_do_int(fio, rotg->nat);
811 snew(rotg->ind, rotg->nat);
813 gmx_fio_ndo_int(fio, rotg->ind, rotg->nat);
816 snew(rotg->x_ref, rotg->nat);
818 gmx_fio_ndo_rvec(fio, rotg->x_ref, rotg->nat);
819 gmx_fio_do_rvec(fio, rotg->inputVec);
820 gmx_fio_do_rvec(fio, rotg->pivot);
821 gmx_fio_do_real(fio, rotg->rate);
822 gmx_fio_do_real(fio, rotg->k);
823 gmx_fio_do_real(fio, rotg->slab_dist);
824 gmx_fio_do_real(fio, rotg->min_gaussian);
825 gmx_fio_do_real(fio, rotg->eps);
826 gmx_fio_do_int(fio, rotg->eFittype);
827 gmx_fio_do_int(fio, rotg->PotAngle_nstep);
828 gmx_fio_do_real(fio, rotg->PotAngle_step);
831 static void do_rot(t_fileio *fio, t_rot *rot, gmx_bool bRead)
835 gmx_fio_do_int(fio, rot->ngrp);
836 gmx_fio_do_int(fio, rot->nstrout);
837 gmx_fio_do_int(fio, rot->nstsout);
840 snew(rot->grp, rot->ngrp);
842 for (g = 0; g < rot->ngrp; g++)
844 do_rotgrp(fio, &rot->grp[g], bRead);
849 static void do_swapgroup(t_fileio *fio, t_swapGroup *g, gmx_bool bRead)
852 /* Name of the group or molecule */
857 gmx_fio_do_string(fio, buf);
858 g->molname = gmx_strdup(buf);
862 gmx_fio_do_string(fio, g->molname);
865 /* Number of atoms in the group */
866 gmx_fio_do_int(fio, g->nat);
868 /* The group's atom indices */
871 snew(g->ind, g->nat);
873 gmx_fio_ndo_int(fio, g->ind, g->nat);
875 /* Requested counts for compartments A and B */
876 gmx_fio_ndo_int(fio, g->nmolReq, eCompNR);
879 static void do_swapcoords_tpx(t_fileio *fio, t_swapcoords *swap, gmx_bool bRead, int file_version)
881 /* Enums for better readability of the code */
886 eChannel0 = 0, eChannel1
890 if (file_version >= tpxv_CompElPolyatomicIonsAndMultipleIonTypes)
892 /* The total number of swap groups is the sum of the fixed groups
893 * (split0, split1, solvent), and the user-defined groups (2+ types of ions)
895 gmx_fio_do_int(fio, swap->ngrp);
898 snew(swap->grp, swap->ngrp);
900 for (int ig = 0; ig < swap->ngrp; ig++)
902 do_swapgroup(fio, &swap->grp[ig], bRead);
904 gmx_fio_do_gmx_bool(fio, swap->massw_split[eChannel0]);
905 gmx_fio_do_gmx_bool(fio, swap->massw_split[eChannel1]);
906 gmx_fio_do_int(fio, swap->nstswap);
907 gmx_fio_do_int(fio, swap->nAverage);
908 gmx_fio_do_real(fio, swap->threshold);
909 gmx_fio_do_real(fio, swap->cyl0r);
910 gmx_fio_do_real(fio, swap->cyl0u);
911 gmx_fio_do_real(fio, swap->cyl0l);
912 gmx_fio_do_real(fio, swap->cyl1r);
913 gmx_fio_do_real(fio, swap->cyl1u);
914 gmx_fio_do_real(fio, swap->cyl1l);
918 /*** Support reading older CompEl .tpr files ***/
920 /* In the original CompEl .tpr files, we always have 5 groups: */
922 snew(swap->grp, swap->ngrp);
924 swap->grp[eGrpSplit0 ].molname = gmx_strdup("split0" ); // group 0: split0
925 swap->grp[eGrpSplit1 ].molname = gmx_strdup("split1" ); // group 1: split1
926 swap->grp[eGrpSolvent].molname = gmx_strdup("solvent"); // group 2: solvent
927 swap->grp[3 ].molname = gmx_strdup("anions" ); // group 3: anions
928 swap->grp[4 ].molname = gmx_strdup("cations"); // group 4: cations
930 gmx_fio_do_int(fio, swap->grp[3].nat);
931 gmx_fio_do_int(fio, swap->grp[eGrpSolvent].nat);
932 gmx_fio_do_int(fio, swap->grp[eGrpSplit0].nat);
933 gmx_fio_do_gmx_bool(fio, swap->massw_split[eChannel0]);
934 gmx_fio_do_int(fio, swap->grp[eGrpSplit1].nat);
935 gmx_fio_do_gmx_bool(fio, swap->massw_split[eChannel1]);
936 gmx_fio_do_int(fio, swap->nstswap);
937 gmx_fio_do_int(fio, swap->nAverage);
938 gmx_fio_do_real(fio, swap->threshold);
939 gmx_fio_do_real(fio, swap->cyl0r);
940 gmx_fio_do_real(fio, swap->cyl0u);
941 gmx_fio_do_real(fio, swap->cyl0l);
942 gmx_fio_do_real(fio, swap->cyl1r);
943 gmx_fio_do_real(fio, swap->cyl1u);
944 gmx_fio_do_real(fio, swap->cyl1l);
946 // The order[] array keeps compatibility with older .tpr files
947 // by reading in the groups in the classic order
949 const int order[4] = {3, eGrpSolvent, eGrpSplit0, eGrpSplit1 };
951 for (int ig = 0; ig < 4; ig++)
954 snew(swap->grp[g].ind, swap->grp[g].nat);
955 gmx_fio_ndo_int(fio, swap->grp[g].ind, swap->grp[g].nat);
959 for (int j = eCompA; j <= eCompB; j++)
961 gmx_fio_do_int(fio, swap->grp[3].nmolReq[j]); // group 3 = anions
962 gmx_fio_do_int(fio, swap->grp[4].nmolReq[j]); // group 4 = cations
964 } /* End support reading older CompEl .tpr files */
966 if (file_version >= tpxv_CompElWithSwapLayerOffset)
968 gmx_fio_do_real(fio, swap->bulkOffset[eCompA]);
969 gmx_fio_do_real(fio, swap->bulkOffset[eCompB]);
974 static void do_legacy_efield(t_fileio *fio, gmx::KeyValueTreeObjectBuilder *root)
976 const char *const dimName[] = { "x", "y", "z" };
978 auto appliedForcesObj = root->addObject("applied-forces");
979 auto efieldObj = appliedForcesObj.addObject("electric-field");
980 // The content of the tpr file for this feature has
981 // been the same since gromacs 4.0 that was used for
983 for (int j = 0; j < DIM; ++j)
986 gmx_fio_do_int(fio, n);
987 gmx_fio_do_int(fio, nt);
988 std::vector<real> aa(n+1), phi(nt+1), at(nt+1), phit(nt+1);
989 gmx_fio_ndo_real(fio, aa.data(), n);
990 gmx_fio_ndo_real(fio, phi.data(), n);
991 gmx_fio_ndo_real(fio, at.data(), nt);
992 gmx_fio_ndo_real(fio, phit.data(), nt);
997 gmx_fatal(FARGS, "Can not handle tpr files with more than one electric field term per direction.");
999 auto dimObj = efieldObj.addObject(dimName[j]);
1000 dimObj.addValue<real>("E0", aa[0]);
1001 dimObj.addValue<real>("omega", at[0]);
1002 dimObj.addValue<real>("t0", phi[0]);
1003 dimObj.addValue<real>("sigma", phit[0]);
1009 static void do_inputrec(t_fileio *fio, t_inputrec *ir, gmx_bool bRead,
1012 int i, j, k, idum = 0;
1014 gmx_bool bdum = false;
1016 if (file_version != tpx_version)
1018 /* Give a warning about features that are not accessible */
1019 fprintf(stderr, "Note: file tpx version %d, software tpx version %d\n",
1020 file_version, tpx_version);
1023 if (file_version == 0)
1028 gmx::KeyValueTreeBuilder paramsBuilder;
1029 gmx::KeyValueTreeObjectBuilder paramsObj = paramsBuilder.rootObject();
1031 /* Basic inputrec stuff */
1032 gmx_fio_do_int(fio, ir->eI);
1033 if (file_version >= 62)
1035 gmx_fio_do_int64(fio, ir->nsteps);
1039 gmx_fio_do_int(fio, idum);
1043 if (file_version >= 62)
1045 gmx_fio_do_int64(fio, ir->init_step);
1049 gmx_fio_do_int(fio, idum);
1050 ir->init_step = idum;
1053 gmx_fio_do_int(fio, ir->simulation_part);
1055 if (file_version >= 67)
1057 gmx_fio_do_int(fio, ir->nstcalcenergy);
1061 ir->nstcalcenergy = 1;
1063 if (file_version >= 81)
1065 gmx_fio_do_int(fio, ir->cutoff_scheme);
1066 if (file_version < 94)
1068 ir->cutoff_scheme = 1 - ir->cutoff_scheme;
1073 ir->cutoff_scheme = ecutsGROUP;
1075 gmx_fio_do_int(fio, ir->ns_type);
1076 gmx_fio_do_int(fio, ir->nstlist);
1077 gmx_fio_do_int(fio, idum); /* used to be ndelta; not used anymore */
1079 gmx_fio_do_real(fio, ir->rtpi);
1081 gmx_fio_do_int(fio, ir->nstcomm);
1082 gmx_fio_do_int(fio, ir->comm_mode);
1084 /* ignore nstcheckpoint */
1085 if (file_version < tpxv_RemoveObsoleteParameters1)
1087 gmx_fio_do_int(fio, idum);
1090 gmx_fio_do_int(fio, ir->nstcgsteep);
1092 gmx_fio_do_int(fio, ir->nbfgscorr);
1094 gmx_fio_do_int(fio, ir->nstlog);
1095 gmx_fio_do_int(fio, ir->nstxout);
1096 gmx_fio_do_int(fio, ir->nstvout);
1097 gmx_fio_do_int(fio, ir->nstfout);
1098 gmx_fio_do_int(fio, ir->nstenergy);
1099 gmx_fio_do_int(fio, ir->nstxout_compressed);
1100 if (file_version >= 59)
1102 gmx_fio_do_double(fio, ir->init_t);
1103 gmx_fio_do_double(fio, ir->delta_t);
1107 gmx_fio_do_real(fio, rdum);
1109 gmx_fio_do_real(fio, rdum);
1112 gmx_fio_do_real(fio, ir->x_compression_precision);
1113 if (file_version >= 81)
1115 gmx_fio_do_real(fio, ir->verletbuf_tol);
1119 ir->verletbuf_tol = 0;
1121 gmx_fio_do_real(fio, ir->rlist);
1122 if (file_version >= 67 && file_version < tpxv_RemoveTwinRange)
1126 // Reading such a file version could invoke the twin-range
1127 // scheme, about which mdrun should give a fatal error.
1128 real dummy_rlistlong = -1;
1129 gmx_fio_do_real(fio, dummy_rlistlong);
1131 if (ir->rlist > 0 && (dummy_rlistlong == 0 || dummy_rlistlong > ir->rlist))
1133 // Get mdrun to issue an error (regardless of
1134 // ir->cutoff_scheme).
1135 ir->useTwinRange = true;
1139 // grompp used to set rlistlong actively. Users were
1140 // probably also confused and set rlistlong == rlist.
1141 // However, in all remaining cases, it is safe to let
1142 // mdrun proceed normally.
1143 ir->useTwinRange = false;
1149 // No need to read or write anything
1150 ir->useTwinRange = false;
1152 if (file_version >= 82 && file_version != 90)
1154 // Multiple time-stepping is no longer enabled, but the old
1155 // support required the twin-range scheme, for which mdrun
1156 // already emits a fatal error.
1157 int dummy_nstcalclr = -1;
1158 gmx_fio_do_int(fio, dummy_nstcalclr);
1160 gmx_fio_do_int(fio, ir->coulombtype);
1161 if (file_version >= 81)
1163 gmx_fio_do_int(fio, ir->coulomb_modifier);
1167 ir->coulomb_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
1169 gmx_fio_do_real(fio, ir->rcoulomb_switch);
1170 gmx_fio_do_real(fio, ir->rcoulomb);
1171 gmx_fio_do_int(fio, ir->vdwtype);
1172 if (file_version >= 81)
1174 gmx_fio_do_int(fio, ir->vdw_modifier);
1178 ir->vdw_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
1180 gmx_fio_do_real(fio, ir->rvdw_switch);
1181 gmx_fio_do_real(fio, ir->rvdw);
1182 gmx_fio_do_int(fio, ir->eDispCorr);
1183 gmx_fio_do_real(fio, ir->epsilon_r);
1184 gmx_fio_do_real(fio, ir->epsilon_rf);
1185 gmx_fio_do_real(fio, ir->tabext);
1187 // This permits reading a .tpr file that used implicit solvent,
1188 // and later permitting mdrun to refuse to run it.
1191 if (file_version < tpxv_RemoveImplicitSolvation)
1193 gmx_fio_do_int(fio, idum);
1194 gmx_fio_do_int(fio, idum);
1195 gmx_fio_do_real(fio, rdum);
1196 gmx_fio_do_real(fio, rdum);
1197 gmx_fio_do_int(fio, idum);
1198 ir->implicit_solvent = (idum > 0);
1202 ir->implicit_solvent = false;
1204 if (file_version < tpxv_RemoveImplicitSolvation)
1206 gmx_fio_do_real(fio, rdum);
1207 gmx_fio_do_real(fio, rdum);
1208 gmx_fio_do_real(fio, rdum);
1209 gmx_fio_do_real(fio, rdum);
1210 if (file_version >= 60)
1212 gmx_fio_do_real(fio, rdum);
1213 gmx_fio_do_int(fio, idum);
1215 gmx_fio_do_real(fio, rdum);
1219 if (file_version >= 81)
1221 gmx_fio_do_real(fio, ir->fourier_spacing);
1225 ir->fourier_spacing = 0.0;
1227 gmx_fio_do_int(fio, ir->nkx);
1228 gmx_fio_do_int(fio, ir->nky);
1229 gmx_fio_do_int(fio, ir->nkz);
1230 gmx_fio_do_int(fio, ir->pme_order);
1231 gmx_fio_do_real(fio, ir->ewald_rtol);
1233 if (file_version >= 93)
1235 gmx_fio_do_real(fio, ir->ewald_rtol_lj);
1239 ir->ewald_rtol_lj = ir->ewald_rtol;
1241 gmx_fio_do_int(fio, ir->ewald_geometry);
1242 gmx_fio_do_real(fio, ir->epsilon_surface);
1244 /* ignore bOptFFT */
1245 if (file_version < tpxv_RemoveObsoleteParameters1)
1247 gmx_fio_do_gmx_bool(fio, bdum);
1250 if (file_version >= 93)
1252 gmx_fio_do_int(fio, ir->ljpme_combination_rule);
1254 gmx_fio_do_gmx_bool(fio, ir->bContinuation);
1255 gmx_fio_do_int(fio, ir->etc);
1256 /* before version 18, ir->etc was a gmx_bool (ir->btc),
1257 * but the values 0 and 1 still mean no and
1258 * berendsen temperature coupling, respectively.
1260 if (file_version >= 79)
1262 gmx_fio_do_gmx_bool(fio, ir->bPrintNHChains);
1264 if (file_version >= 71)
1266 gmx_fio_do_int(fio, ir->nsttcouple);
1270 ir->nsttcouple = ir->nstcalcenergy;
1272 gmx_fio_do_int(fio, ir->epc);
1273 gmx_fio_do_int(fio, ir->epct);
1274 if (file_version >= 71)
1276 gmx_fio_do_int(fio, ir->nstpcouple);
1280 ir->nstpcouple = ir->nstcalcenergy;
1282 gmx_fio_do_real(fio, ir->tau_p);
1283 gmx_fio_do_rvec(fio, ir->ref_p[XX]);
1284 gmx_fio_do_rvec(fio, ir->ref_p[YY]);
1285 gmx_fio_do_rvec(fio, ir->ref_p[ZZ]);
1286 gmx_fio_do_rvec(fio, ir->compress[XX]);
1287 gmx_fio_do_rvec(fio, ir->compress[YY]);
1288 gmx_fio_do_rvec(fio, ir->compress[ZZ]);
1289 gmx_fio_do_int(fio, ir->refcoord_scaling);
1290 gmx_fio_do_rvec(fio, ir->posres_com);
1291 gmx_fio_do_rvec(fio, ir->posres_comB);
1293 if (file_version < 79)
1295 gmx_fio_do_int(fio, ir->andersen_seed);
1299 ir->andersen_seed = 0;
1302 gmx_fio_do_real(fio, ir->shake_tol);
1304 gmx_fio_do_int(fio, ir->efep);
1305 do_fepvals(fio, ir->fepvals, bRead, file_version);
1307 if (file_version >= 79)
1309 gmx_fio_do_gmx_bool(fio, ir->bSimTemp);
1312 ir->bSimTemp = TRUE;
1317 ir->bSimTemp = FALSE;
1321 do_simtempvals(fio, ir->simtempvals, ir->fepvals->n_lambda, bRead, file_version);
1324 if (file_version >= 79)
1326 gmx_fio_do_gmx_bool(fio, ir->bExpanded);
1329 ir->bExpanded = TRUE;
1333 ir->bExpanded = FALSE;
1338 do_expandedvals(fio, ir->expandedvals, ir->fepvals, bRead, file_version);
1341 gmx_fio_do_int(fio, ir->eDisre);
1342 gmx_fio_do_int(fio, ir->eDisreWeighting);
1343 gmx_fio_do_gmx_bool(fio, ir->bDisreMixed);
1344 gmx_fio_do_real(fio, ir->dr_fc);
1345 gmx_fio_do_real(fio, ir->dr_tau);
1346 gmx_fio_do_int(fio, ir->nstdisreout);
1347 gmx_fio_do_real(fio, ir->orires_fc);
1348 gmx_fio_do_real(fio, ir->orires_tau);
1349 gmx_fio_do_int(fio, ir->nstorireout);
1351 /* ignore dihre_fc */
1352 if (file_version < 79)
1354 gmx_fio_do_real(fio, rdum);
1357 gmx_fio_do_real(fio, ir->em_stepsize);
1358 gmx_fio_do_real(fio, ir->em_tol);
1359 gmx_fio_do_gmx_bool(fio, ir->bShakeSOR);
1360 gmx_fio_do_int(fio, ir->niter);
1361 gmx_fio_do_real(fio, ir->fc_stepsize);
1362 gmx_fio_do_int(fio, ir->eConstrAlg);
1363 gmx_fio_do_int(fio, ir->nProjOrder);
1364 gmx_fio_do_real(fio, ir->LincsWarnAngle);
1365 gmx_fio_do_int(fio, ir->nLincsIter);
1366 gmx_fio_do_real(fio, ir->bd_fric);
1367 if (file_version >= tpxv_Use64BitRandomSeed)
1369 gmx_fio_do_int64(fio, ir->ld_seed);
1373 gmx_fio_do_int(fio, idum);
1377 for (i = 0; i < DIM; i++)
1379 gmx_fio_do_rvec(fio, ir->deform[i]);
1381 gmx_fio_do_real(fio, ir->cos_accel);
1383 gmx_fio_do_int(fio, ir->userint1);
1384 gmx_fio_do_int(fio, ir->userint2);
1385 gmx_fio_do_int(fio, ir->userint3);
1386 gmx_fio_do_int(fio, ir->userint4);
1387 gmx_fio_do_real(fio, ir->userreal1);
1388 gmx_fio_do_real(fio, ir->userreal2);
1389 gmx_fio_do_real(fio, ir->userreal3);
1390 gmx_fio_do_real(fio, ir->userreal4);
1392 /* AdResS is removed, but we need to be able to read old files,
1393 and let mdrun refuse to run them */
1394 if (file_version >= 77 && file_version < tpxv_RemoveAdress)
1396 gmx_fio_do_gmx_bool(fio, ir->bAdress);
1399 int idum, numThermoForceGroups, numEnergyGroups;
1402 gmx_fio_do_int(fio, idum);
1403 gmx_fio_do_real(fio, rdum);
1404 gmx_fio_do_real(fio, rdum);
1405 gmx_fio_do_real(fio, rdum);
1406 gmx_fio_do_int(fio, idum);
1407 gmx_fio_do_int(fio, idum);
1408 gmx_fio_do_rvec(fio, rvecdum);
1409 gmx_fio_do_int(fio, numThermoForceGroups);
1410 gmx_fio_do_real(fio, rdum);
1411 gmx_fio_do_int(fio, numEnergyGroups);
1412 gmx_fio_do_int(fio, idum);
1414 if (numThermoForceGroups > 0)
1416 std::vector<int> idumn(numThermoForceGroups);
1417 gmx_fio_ndo_int(fio, idumn.data(), idumn.size());
1419 if (numEnergyGroups > 0)
1421 std::vector<int> idumn(numEnergyGroups);
1422 gmx_fio_ndo_int(fio, idumn.data(), idumn.size());
1428 ir->bAdress = FALSE;
1435 if (file_version >= tpxv_PullCoordTypeGeom)
1437 gmx_fio_do_gmx_bool(fio, ir->bPull);
1441 gmx_fio_do_int(fio, ePullOld);
1442 ir->bPull = (ePullOld > 0);
1443 /* We removed the first ePull=ePullNo for the enum */
1452 do_pull(fio, ir->pull, bRead, file_version, ePullOld);
1456 if (file_version >= tpxv_AcceleratedWeightHistogram)
1458 gmx_fio_do_gmx_bool(fio, ir->bDoAwh);
1464 snew(ir->awhParams, 1);
1466 do_awh(fio, ir->awhParams, bRead, file_version);
1474 /* Enforced rotation */
1475 if (file_version >= 74)
1477 gmx_fio_do_gmx_bool(fio, ir->bRot);
1484 do_rot(fio, ir->rot, bRead);
1492 /* Interactive molecular dynamics */
1493 if (file_version >= tpxv_InteractiveMolecularDynamics)
1495 gmx_fio_do_gmx_bool(fio, ir->bIMD);
1502 do_imd(fio, ir->imd, bRead);
1507 /* We don't support IMD sessions for old .tpr files */
1512 gmx_fio_do_int(fio, ir->opts.ngtc);
1513 if (file_version >= 69)
1515 gmx_fio_do_int(fio, ir->opts.nhchainlength);
1519 ir->opts.nhchainlength = 1;
1521 gmx_fio_do_int(fio, ir->opts.ngacc);
1522 gmx_fio_do_int(fio, ir->opts.ngfrz);
1523 gmx_fio_do_int(fio, ir->opts.ngener);
1527 snew(ir->opts.nrdf, ir->opts.ngtc);
1528 snew(ir->opts.ref_t, ir->opts.ngtc);
1529 snew(ir->opts.annealing, ir->opts.ngtc);
1530 snew(ir->opts.anneal_npoints, ir->opts.ngtc);
1531 snew(ir->opts.anneal_time, ir->opts.ngtc);
1532 snew(ir->opts.anneal_temp, ir->opts.ngtc);
1533 snew(ir->opts.tau_t, ir->opts.ngtc);
1534 snew(ir->opts.nFreeze, ir->opts.ngfrz);
1535 snew(ir->opts.acc, ir->opts.ngacc);
1536 snew(ir->opts.egp_flags, ir->opts.ngener*ir->opts.ngener);
1538 if (ir->opts.ngtc > 0)
1540 gmx_fio_ndo_real(fio, ir->opts.nrdf, ir->opts.ngtc);
1541 gmx_fio_ndo_real(fio, ir->opts.ref_t, ir->opts.ngtc);
1542 gmx_fio_ndo_real(fio, ir->opts.tau_t, ir->opts.ngtc);
1544 if (ir->opts.ngfrz > 0)
1546 gmx_fio_ndo_ivec(fio, ir->opts.nFreeze, ir->opts.ngfrz);
1548 if (ir->opts.ngacc > 0)
1550 gmx_fio_ndo_rvec(fio, ir->opts.acc, ir->opts.ngacc);
1552 gmx_fio_ndo_int(fio, ir->opts.egp_flags,
1553 ir->opts.ngener*ir->opts.ngener);
1555 /* First read the lists with annealing and npoints for each group */
1556 gmx_fio_ndo_int(fio, ir->opts.annealing, ir->opts.ngtc);
1557 gmx_fio_ndo_int(fio, ir->opts.anneal_npoints, ir->opts.ngtc);
1558 for (j = 0; j < (ir->opts.ngtc); j++)
1560 k = ir->opts.anneal_npoints[j];
1563 snew(ir->opts.anneal_time[j], k);
1564 snew(ir->opts.anneal_temp[j], k);
1566 gmx_fio_ndo_real(fio, ir->opts.anneal_time[j], k);
1567 gmx_fio_ndo_real(fio, ir->opts.anneal_temp[j], k);
1571 gmx_fio_do_int(fio, ir->nwall);
1572 gmx_fio_do_int(fio, ir->wall_type);
1573 gmx_fio_do_real(fio, ir->wall_r_linpot);
1574 gmx_fio_do_int(fio, ir->wall_atomtype[0]);
1575 gmx_fio_do_int(fio, ir->wall_atomtype[1]);
1576 gmx_fio_do_real(fio, ir->wall_density[0]);
1577 gmx_fio_do_real(fio, ir->wall_density[1]);
1578 gmx_fio_do_real(fio, ir->wall_ewald_zfac);
1581 /* Cosine stuff for electric fields */
1582 if (file_version < tpxv_GenericParamsForElectricField)
1584 do_legacy_efield(fio, ¶msObj);
1588 if (file_version >= tpxv_ComputationalElectrophysiology)
1590 gmx_fio_do_int(fio, ir->eSwapCoords);
1591 if (ir->eSwapCoords != eswapNO)
1597 do_swapcoords_tpx(fio, ir->swap, bRead, file_version);
1603 gmx_fio_do_gmx_bool(fio, ir->bQMMM);
1604 gmx_fio_do_int(fio, ir->QMMMscheme);
1605 gmx_fio_do_real(fio, ir->scalefactor);
1606 gmx_fio_do_int(fio, ir->opts.ngQM);
1609 snew(ir->opts.QMmethod, ir->opts.ngQM);
1610 snew(ir->opts.QMbasis, ir->opts.ngQM);
1611 snew(ir->opts.QMcharge, ir->opts.ngQM);
1612 snew(ir->opts.QMmult, ir->opts.ngQM);
1613 snew(ir->opts.bSH, ir->opts.ngQM);
1614 snew(ir->opts.CASorbitals, ir->opts.ngQM);
1615 snew(ir->opts.CASelectrons, ir->opts.ngQM);
1616 snew(ir->opts.SAon, ir->opts.ngQM);
1617 snew(ir->opts.SAoff, ir->opts.ngQM);
1618 snew(ir->opts.SAsteps, ir->opts.ngQM);
1620 if (ir->opts.ngQM > 0)
1622 gmx_fio_ndo_int(fio, ir->opts.QMmethod, ir->opts.ngQM);
1623 gmx_fio_ndo_int(fio, ir->opts.QMbasis, ir->opts.ngQM);
1624 gmx_fio_ndo_int(fio, ir->opts.QMcharge, ir->opts.ngQM);
1625 gmx_fio_ndo_int(fio, ir->opts.QMmult, ir->opts.ngQM);
1626 gmx_fio_ndo_gmx_bool(fio, ir->opts.bSH, ir->opts.ngQM);
1627 gmx_fio_ndo_int(fio, ir->opts.CASorbitals, ir->opts.ngQM);
1628 gmx_fio_ndo_int(fio, ir->opts.CASelectrons, ir->opts.ngQM);
1629 gmx_fio_ndo_real(fio, ir->opts.SAon, ir->opts.ngQM);
1630 gmx_fio_ndo_real(fio, ir->opts.SAoff, ir->opts.ngQM);
1631 gmx_fio_ndo_int(fio, ir->opts.SAsteps, ir->opts.ngQM);
1632 /* We leave in dummy i/o for removed parameters to avoid
1633 * changing the tpr format for every QMMM change.
1635 std::vector<int> dummy(ir->opts.ngQM, 0);
1636 gmx_fio_ndo_int(fio, dummy.data(), ir->opts.ngQM);
1637 gmx_fio_ndo_int(fio, dummy.data(), ir->opts.ngQM);
1639 /* end of QMMM stuff */
1642 if (file_version >= tpxv_GenericParamsForElectricField)
1644 gmx::FileIOXdrSerializer serializer(fio);
1647 paramsObj.mergeObject(
1648 gmx::deserializeKeyValueTree(&serializer));
1652 GMX_RELEASE_ASSERT(ir->params != nullptr,
1653 "Parameters should be present when writing inputrec");
1654 gmx::serializeKeyValueTree(*ir->params, &serializer);
1659 ir->params = new gmx::KeyValueTreeObject(paramsBuilder.build());
1664 static void do_harm(t_fileio *fio, t_iparams *iparams)
1666 gmx_fio_do_real(fio, iparams->harmonic.rA);
1667 gmx_fio_do_real(fio, iparams->harmonic.krA);
1668 gmx_fio_do_real(fio, iparams->harmonic.rB);
1669 gmx_fio_do_real(fio, iparams->harmonic.krB);
1672 static void do_iparams(t_fileio *fio, t_functype ftype, t_iparams *iparams,
1673 gmx_bool bRead, int file_version)
1686 do_harm(fio, iparams);
1687 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && bRead)
1689 /* Correct incorrect storage of parameters */
1690 iparams->pdihs.phiB = iparams->pdihs.phiA;
1691 iparams->pdihs.cpB = iparams->pdihs.cpA;
1695 gmx_fio_do_real(fio, iparams->harmonic.rA);
1696 gmx_fio_do_real(fio, iparams->harmonic.krA);
1698 case F_LINEAR_ANGLES:
1699 gmx_fio_do_real(fio, iparams->linangle.klinA);
1700 gmx_fio_do_real(fio, iparams->linangle.aA);
1701 gmx_fio_do_real(fio, iparams->linangle.klinB);
1702 gmx_fio_do_real(fio, iparams->linangle.aB);
1705 gmx_fio_do_real(fio, iparams->fene.bm);
1706 gmx_fio_do_real(fio, iparams->fene.kb);
1710 gmx_fio_do_real(fio, iparams->restraint.lowA);
1711 gmx_fio_do_real(fio, iparams->restraint.up1A);
1712 gmx_fio_do_real(fio, iparams->restraint.up2A);
1713 gmx_fio_do_real(fio, iparams->restraint.kA);
1714 gmx_fio_do_real(fio, iparams->restraint.lowB);
1715 gmx_fio_do_real(fio, iparams->restraint.up1B);
1716 gmx_fio_do_real(fio, iparams->restraint.up2B);
1717 gmx_fio_do_real(fio, iparams->restraint.kB);
1723 gmx_fio_do_real(fio, iparams->tab.kA);
1724 gmx_fio_do_int(fio, iparams->tab.table);
1725 gmx_fio_do_real(fio, iparams->tab.kB);
1727 case F_CROSS_BOND_BONDS:
1728 gmx_fio_do_real(fio, iparams->cross_bb.r1e);
1729 gmx_fio_do_real(fio, iparams->cross_bb.r2e);
1730 gmx_fio_do_real(fio, iparams->cross_bb.krr);
1732 case F_CROSS_BOND_ANGLES:
1733 gmx_fio_do_real(fio, iparams->cross_ba.r1e);
1734 gmx_fio_do_real(fio, iparams->cross_ba.r2e);
1735 gmx_fio_do_real(fio, iparams->cross_ba.r3e);
1736 gmx_fio_do_real(fio, iparams->cross_ba.krt);
1738 case F_UREY_BRADLEY:
1739 gmx_fio_do_real(fio, iparams->u_b.thetaA);
1740 gmx_fio_do_real(fio, iparams->u_b.kthetaA);
1741 gmx_fio_do_real(fio, iparams->u_b.r13A);
1742 gmx_fio_do_real(fio, iparams->u_b.kUBA);
1743 if (file_version >= 79)
1745 gmx_fio_do_real(fio, iparams->u_b.thetaB);
1746 gmx_fio_do_real(fio, iparams->u_b.kthetaB);
1747 gmx_fio_do_real(fio, iparams->u_b.r13B);
1748 gmx_fio_do_real(fio, iparams->u_b.kUBB);
1752 iparams->u_b.thetaB = iparams->u_b.thetaA;
1753 iparams->u_b.kthetaB = iparams->u_b.kthetaA;
1754 iparams->u_b.r13B = iparams->u_b.r13A;
1755 iparams->u_b.kUBB = iparams->u_b.kUBA;
1758 case F_QUARTIC_ANGLES:
1759 gmx_fio_do_real(fio, iparams->qangle.theta);
1760 gmx_fio_ndo_real(fio, iparams->qangle.c, 5);
1763 gmx_fio_do_real(fio, iparams->bham.a);
1764 gmx_fio_do_real(fio, iparams->bham.b);
1765 gmx_fio_do_real(fio, iparams->bham.c);
1768 gmx_fio_do_real(fio, iparams->morse.b0A);
1769 gmx_fio_do_real(fio, iparams->morse.cbA);
1770 gmx_fio_do_real(fio, iparams->morse.betaA);
1771 if (file_version >= 79)
1773 gmx_fio_do_real(fio, iparams->morse.b0B);
1774 gmx_fio_do_real(fio, iparams->morse.cbB);
1775 gmx_fio_do_real(fio, iparams->morse.betaB);
1779 iparams->morse.b0B = iparams->morse.b0A;
1780 iparams->morse.cbB = iparams->morse.cbA;
1781 iparams->morse.betaB = iparams->morse.betaA;
1785 gmx_fio_do_real(fio, iparams->cubic.b0);
1786 gmx_fio_do_real(fio, iparams->cubic.kb);
1787 gmx_fio_do_real(fio, iparams->cubic.kcub);
1791 case F_POLARIZATION:
1792 gmx_fio_do_real(fio, iparams->polarize.alpha);
1795 gmx_fio_do_real(fio, iparams->anharm_polarize.alpha);
1796 gmx_fio_do_real(fio, iparams->anharm_polarize.drcut);
1797 gmx_fio_do_real(fio, iparams->anharm_polarize.khyp);
1800 gmx_fio_do_real(fio, iparams->wpol.al_x);
1801 gmx_fio_do_real(fio, iparams->wpol.al_y);
1802 gmx_fio_do_real(fio, iparams->wpol.al_z);
1803 gmx_fio_do_real(fio, iparams->wpol.rOH);
1804 gmx_fio_do_real(fio, iparams->wpol.rHH);
1805 gmx_fio_do_real(fio, iparams->wpol.rOD);
1808 gmx_fio_do_real(fio, iparams->thole.a);
1809 gmx_fio_do_real(fio, iparams->thole.alpha1);
1810 gmx_fio_do_real(fio, iparams->thole.alpha2);
1811 gmx_fio_do_real(fio, iparams->thole.rfac);
1814 gmx_fio_do_real(fio, iparams->lj.c6);
1815 gmx_fio_do_real(fio, iparams->lj.c12);
1818 gmx_fio_do_real(fio, iparams->lj14.c6A);
1819 gmx_fio_do_real(fio, iparams->lj14.c12A);
1820 gmx_fio_do_real(fio, iparams->lj14.c6B);
1821 gmx_fio_do_real(fio, iparams->lj14.c12B);
1824 gmx_fio_do_real(fio, iparams->ljc14.fqq);
1825 gmx_fio_do_real(fio, iparams->ljc14.qi);
1826 gmx_fio_do_real(fio, iparams->ljc14.qj);
1827 gmx_fio_do_real(fio, iparams->ljc14.c6);
1828 gmx_fio_do_real(fio, iparams->ljc14.c12);
1830 case F_LJC_PAIRS_NB:
1831 gmx_fio_do_real(fio, iparams->ljcnb.qi);
1832 gmx_fio_do_real(fio, iparams->ljcnb.qj);
1833 gmx_fio_do_real(fio, iparams->ljcnb.c6);
1834 gmx_fio_do_real(fio, iparams->ljcnb.c12);
1840 gmx_fio_do_real(fio, iparams->pdihs.phiA);
1841 gmx_fio_do_real(fio, iparams->pdihs.cpA);
1842 gmx_fio_do_real(fio, iparams->pdihs.phiB);
1843 gmx_fio_do_real(fio, iparams->pdihs.cpB);
1844 gmx_fio_do_int(fio, iparams->pdihs.mult);
1847 gmx_fio_do_real(fio, iparams->pdihs.phiA);
1848 gmx_fio_do_real(fio, iparams->pdihs.cpA);
1851 gmx_fio_do_int(fio, iparams->disres.label);
1852 gmx_fio_do_int(fio, iparams->disres.type);
1853 gmx_fio_do_real(fio, iparams->disres.low);
1854 gmx_fio_do_real(fio, iparams->disres.up1);
1855 gmx_fio_do_real(fio, iparams->disres.up2);
1856 gmx_fio_do_real(fio, iparams->disres.kfac);
1859 gmx_fio_do_int(fio, iparams->orires.ex);
1860 gmx_fio_do_int(fio, iparams->orires.label);
1861 gmx_fio_do_int(fio, iparams->orires.power);
1862 gmx_fio_do_real(fio, iparams->orires.c);
1863 gmx_fio_do_real(fio, iparams->orires.obs);
1864 gmx_fio_do_real(fio, iparams->orires.kfac);
1867 if (file_version < 82)
1869 gmx_fio_do_int(fio, idum);
1870 gmx_fio_do_int(fio, idum);
1872 gmx_fio_do_real(fio, iparams->dihres.phiA);
1873 gmx_fio_do_real(fio, iparams->dihres.dphiA);
1874 gmx_fio_do_real(fio, iparams->dihres.kfacA);
1875 if (file_version >= 82)
1877 gmx_fio_do_real(fio, iparams->dihres.phiB);
1878 gmx_fio_do_real(fio, iparams->dihres.dphiB);
1879 gmx_fio_do_real(fio, iparams->dihres.kfacB);
1883 iparams->dihres.phiB = iparams->dihres.phiA;
1884 iparams->dihres.dphiB = iparams->dihres.dphiA;
1885 iparams->dihres.kfacB = iparams->dihres.kfacA;
1889 gmx_fio_do_rvec(fio, iparams->posres.pos0A);
1890 gmx_fio_do_rvec(fio, iparams->posres.fcA);
1891 gmx_fio_do_rvec(fio, iparams->posres.pos0B);
1892 gmx_fio_do_rvec(fio, iparams->posres.fcB);
1895 gmx_fio_do_int(fio, iparams->fbposres.geom);
1896 gmx_fio_do_rvec(fio, iparams->fbposres.pos0);
1897 gmx_fio_do_real(fio, iparams->fbposres.r);
1898 gmx_fio_do_real(fio, iparams->fbposres.k);
1901 gmx_fio_ndo_real(fio, iparams->cbtdihs.cbtcA, NR_CBTDIHS);
1904 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcA, NR_RBDIHS);
1905 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcB, NR_RBDIHS);
1908 /* Fourier dihedrals are internally represented
1909 * as Ryckaert-Bellemans since those are faster to compute.
1911 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcA, NR_RBDIHS);
1912 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcB, NR_RBDIHS);
1916 gmx_fio_do_real(fio, iparams->constr.dA);
1917 gmx_fio_do_real(fio, iparams->constr.dB);
1920 gmx_fio_do_real(fio, iparams->settle.doh);
1921 gmx_fio_do_real(fio, iparams->settle.dhh);
1924 gmx_fio_do_real(fio, iparams->vsite.a);
1929 gmx_fio_do_real(fio, iparams->vsite.a);
1930 gmx_fio_do_real(fio, iparams->vsite.b);
1935 gmx_fio_do_real(fio, iparams->vsite.a);
1936 gmx_fio_do_real(fio, iparams->vsite.b);
1937 gmx_fio_do_real(fio, iparams->vsite.c);
1940 gmx_fio_do_int(fio, iparams->vsiten.n);
1941 gmx_fio_do_real(fio, iparams->vsiten.a);
1943 case F_GB12_NOLONGERUSED:
1944 case F_GB13_NOLONGERUSED:
1945 case F_GB14_NOLONGERUSED:
1946 // Implicit solvent parameters can still be read, but never used
1949 if (file_version < 68)
1951 gmx_fio_do_real(fio, rdum);
1952 gmx_fio_do_real(fio, rdum);
1953 gmx_fio_do_real(fio, rdum);
1954 gmx_fio_do_real(fio, rdum);
1956 if (file_version < tpxv_RemoveImplicitSolvation)
1958 gmx_fio_do_real(fio, rdum);
1959 gmx_fio_do_real(fio, rdum);
1960 gmx_fio_do_real(fio, rdum);
1961 gmx_fio_do_real(fio, rdum);
1962 gmx_fio_do_real(fio, rdum);
1967 gmx_fio_do_int(fio, iparams->cmap.cmapA);
1968 gmx_fio_do_int(fio, iparams->cmap.cmapB);
1971 gmx_fatal(FARGS, "unknown function type %d (%s) in %s line %d",
1972 ftype, interaction_function[ftype].name, __FILE__, __LINE__);
1976 static void do_ilist(t_fileio *fio, InteractionList *ilist, gmx_bool bRead)
1978 int nr = ilist->size();
1979 gmx_fio_do_int(fio, nr);
1982 ilist->iatoms.resize(nr);
1984 gmx_fio_ndo_int(fio, ilist->iatoms.data(), ilist->size());
1987 static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
1988 gmx_bool bRead, int file_version)
1990 gmx_fio_do_int(fio, ffparams->atnr);
1991 int numTypes = ffparams->numTypes();
1992 gmx_fio_do_int(fio, numTypes);
1995 ffparams->functype.resize(numTypes);
1996 ffparams->iparams.resize(numTypes);
1998 /* Read/write all the function types */
1999 gmx_fio_ndo_int(fio, ffparams->functype.data(), ffparams->functype.size());
2001 if (file_version >= 66)
2003 gmx_fio_do_double(fio, ffparams->reppow);
2007 ffparams->reppow = 12.0;
2010 gmx_fio_do_real(fio, ffparams->fudgeQQ);
2012 /* Check whether all these function types are supported by the code.
2013 * In practice the code is backwards compatible, which means that the
2014 * numbering may have to be altered from old numbering to new numbering
2016 for (int i = 0; i < ffparams->numTypes(); i++)
2020 /* Loop over file versions */
2021 for (int k = 0; k < NFTUPD; k++)
2023 /* Compare the read file_version to the update table */
2024 if ((file_version < ftupd[k].fvnr) &&
2025 (ffparams->functype[i] >= ftupd[k].ftype))
2027 ffparams->functype[i] += 1;
2032 do_iparams(fio, ffparams->functype[i], &ffparams->iparams[i], bRead,
2037 static void add_settle_atoms(InteractionList *ilist)
2041 /* Settle used to only store the first atom: add the other two */
2042 ilist->iatoms.resize(2*ilist->size());
2043 for (i = ilist->size()/4 - 1; i >= 0; i--)
2045 ilist->iatoms[4*i+0] = ilist->iatoms[2*i+0];
2046 ilist->iatoms[4*i+1] = ilist->iatoms[2*i+1];
2047 ilist->iatoms[4*i+2] = ilist->iatoms[2*i+1] + 1;
2048 ilist->iatoms[4*i+3] = ilist->iatoms[2*i+1] + 2;
2052 static void do_ilists(t_fileio *fio, InteractionLists *ilists, gmx_bool bRead,
2055 GMX_RELEASE_ASSERT(ilists, "Need a valid ilists object");
2056 GMX_RELEASE_ASSERT(ilists->size() == F_NRE, "The code needs to be in sync with InteractionLists");
2058 for (int j = 0; j < F_NRE; j++)
2060 InteractionList &ilist = (*ilists)[j];
2061 gmx_bool bClear = FALSE;
2064 for (int k = 0; k < NFTUPD; k++)
2066 if ((file_version < ftupd[k].fvnr) && (j == ftupd[k].ftype))
2074 ilist.iatoms.clear();
2078 do_ilist(fio, &ilist, bRead);
2079 if (file_version < 78 && j == F_SETTLE && ilist.size() > 0)
2081 add_settle_atoms(&ilist);
2087 static void do_block(t_fileio *fio, t_block *block, gmx_bool bRead)
2089 gmx_fio_do_int(fio, block->nr);
2092 if ((block->nalloc_index > 0) && (nullptr != block->index))
2094 sfree(block->index);
2096 block->nalloc_index = block->nr+1;
2097 snew(block->index, block->nalloc_index);
2099 gmx_fio_ndo_int(fio, block->index, block->nr+1);
2102 static void do_blocka(t_fileio *fio, t_blocka *block, gmx_bool bRead)
2104 gmx_fio_do_int(fio, block->nr);
2105 gmx_fio_do_int(fio, block->nra);
2108 block->nalloc_index = block->nr+1;
2109 snew(block->index, block->nalloc_index);
2110 block->nalloc_a = block->nra;
2111 snew(block->a, block->nalloc_a);
2113 gmx_fio_ndo_int(fio, block->index, block->nr+1);
2114 gmx_fio_ndo_int(fio, block->a, block->nra);
2117 /* This is a primitive routine to make it possible to translate atomic numbers
2118 * to element names when reading TPR files, without making the Gromacs library
2119 * directory a dependency on mdrun (which is the case if we need elements.dat).
2122 atomicnumber_to_element(int atomicnumber)
2126 /* This does not have to be complete, so we only include elements likely
2127 * to occur in PDB files.
2129 switch (atomicnumber)
2131 case 1: p = "H"; break;
2132 case 5: p = "B"; break;
2133 case 6: p = "C"; break;
2134 case 7: p = "N"; break;
2135 case 8: p = "O"; break;
2136 case 9: p = "F"; break;
2137 case 11: p = "Na"; break;
2138 case 12: p = "Mg"; break;
2139 case 15: p = "P"; break;
2140 case 16: p = "S"; break;
2141 case 17: p = "Cl"; break;
2142 case 18: p = "Ar"; break;
2143 case 19: p = "K"; break;
2144 case 20: p = "Ca"; break;
2145 case 25: p = "Mn"; break;
2146 case 26: p = "Fe"; break;
2147 case 28: p = "Ni"; break;
2148 case 29: p = "Cu"; break;
2149 case 30: p = "Zn"; break;
2150 case 35: p = "Br"; break;
2151 case 47: p = "Ag"; break;
2152 default: p = ""; break;
2158 static void do_atom(t_fileio *fio, t_atom *atom, gmx_bool bRead)
2160 gmx_fio_do_real(fio, atom->m);
2161 gmx_fio_do_real(fio, atom->q);
2162 gmx_fio_do_real(fio, atom->mB);
2163 gmx_fio_do_real(fio, atom->qB);
2164 gmx_fio_do_ushort(fio, atom->type);
2165 gmx_fio_do_ushort(fio, atom->typeB);
2166 gmx_fio_do_int(fio, atom->ptype);
2167 gmx_fio_do_int(fio, atom->resind);
2168 gmx_fio_do_int(fio, atom->atomnumber);
2171 /* Set element string from atomic number if present.
2172 * This routine returns an empty string if the name is not found.
2174 std::strncpy(atom->elem, atomicnumber_to_element(atom->atomnumber), 4);
2175 /* avoid warnings about potentially unterminated string */
2176 atom->elem[3] = '\0';
2180 static void do_grps(t_fileio *fio, int ngrp, t_grps grps[], gmx_bool bRead)
2182 for (int j = 0; j < ngrp; j++)
2184 gmx_fio_do_int(fio, grps[j].nr);
2187 snew(grps[j].nm_ind, grps[j].nr);
2189 gmx_fio_ndo_int(fio, grps[j].nm_ind, grps[j].nr);
2193 static void do_symstr(t_fileio *fio, char ***nm, gmx_bool bRead, t_symtab *symtab)
2199 gmx_fio_do_int(fio, ls);
2200 *nm = get_symtab_handle(symtab, ls);
2204 ls = lookup_symtab(symtab, *nm);
2205 gmx_fio_do_int(fio, ls);
2209 static void do_strstr(t_fileio *fio, int nstr, char ***nm, gmx_bool bRead,
2214 for (j = 0; (j < nstr); j++)
2216 do_symstr(fio, &(nm[j]), bRead, symtab);
2220 static void do_resinfo(t_fileio *fio, int n, t_resinfo *ri, gmx_bool bRead,
2221 t_symtab *symtab, int file_version)
2225 for (j = 0; (j < n); j++)
2227 do_symstr(fio, &(ri[j].name), bRead, symtab);
2228 if (file_version >= 63)
2230 gmx_fio_do_int(fio, ri[j].nr);
2231 gmx_fio_do_uchar(fio, ri[j].ic);
2241 static void do_atoms(t_fileio *fio, t_atoms *atoms, gmx_bool bRead, t_symtab *symtab,
2246 gmx_fio_do_int(fio, atoms->nr);
2247 gmx_fio_do_int(fio, atoms->nres);
2250 /* Since we have always written all t_atom properties in the tpr file
2251 * (at least for all backward compatible versions), we don't store
2252 * but simple set the booleans here.
2254 atoms->haveMass = TRUE;
2255 atoms->haveCharge = TRUE;
2256 atoms->haveType = TRUE;
2257 atoms->haveBState = TRUE;
2258 atoms->havePdbInfo = FALSE;
2260 snew(atoms->atom, atoms->nr);
2261 snew(atoms->atomname, atoms->nr);
2262 snew(atoms->atomtype, atoms->nr);
2263 snew(atoms->atomtypeB, atoms->nr);
2264 snew(atoms->resinfo, atoms->nres);
2265 atoms->pdbinfo = nullptr;
2269 GMX_RELEASE_ASSERT(atoms->haveMass && atoms->haveCharge && atoms->haveType && atoms->haveBState, "Mass, charge, atomtype and B-state parameters should be present in t_atoms when writing a tpr file");
2271 for (i = 0; (i < atoms->nr); i++)
2273 do_atom(fio, &atoms->atom[i], bRead);
2275 do_strstr(fio, atoms->nr, atoms->atomname, bRead, symtab);
2276 do_strstr(fio, atoms->nr, atoms->atomtype, bRead, symtab);
2277 do_strstr(fio, atoms->nr, atoms->atomtypeB, bRead, symtab);
2279 do_resinfo(fio, atoms->nres, atoms->resinfo, bRead, symtab, file_version);
2282 static void do_groups(t_fileio *fio, gmx_groups_t *groups,
2283 gmx_bool bRead, t_symtab *symtab)
2287 do_grps(fio, egcNR, groups->grps, bRead);
2288 gmx_fio_do_int(fio, groups->ngrpname);
2291 snew(groups->grpname, groups->ngrpname);
2293 do_strstr(fio, groups->ngrpname, groups->grpname, bRead, symtab);
2294 for (g = 0; g < egcNR; g++)
2296 gmx_fio_do_int(fio, groups->ngrpnr[g]);
2297 if (groups->ngrpnr[g] == 0)
2301 groups->grpnr[g] = nullptr;
2308 snew(groups->grpnr[g], groups->ngrpnr[g]);
2310 gmx_fio_ndo_uchar(fio, groups->grpnr[g], groups->ngrpnr[g]);
2315 static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes, gmx_bool bRead,
2320 gmx_fio_do_int(fio, atomtypes->nr);
2324 snew(atomtypes->atomnumber, j);
2326 if (bRead && file_version < tpxv_RemoveImplicitSolvation)
2328 std::vector<real> dummy(atomtypes->nr, 0);
2329 gmx_fio_ndo_real(fio, dummy.data(), dummy.size());
2330 gmx_fio_ndo_real(fio, dummy.data(), dummy.size());
2331 gmx_fio_ndo_real(fio, dummy.data(), dummy.size());
2333 gmx_fio_ndo_int(fio, atomtypes->atomnumber, j);
2335 if (bRead && file_version >= 60 && file_version < tpxv_RemoveImplicitSolvation)
2337 std::vector<real> dummy(atomtypes->nr, 0);
2338 gmx_fio_ndo_real(fio, dummy.data(), dummy.size());
2339 gmx_fio_ndo_real(fio, dummy.data(), dummy.size());
2343 static void do_symtab(t_fileio *fio, t_symtab *symtab, gmx_bool bRead)
2349 gmx_fio_do_int(fio, symtab->nr);
2353 snew(symtab->symbuf, 1);
2354 symbuf = symtab->symbuf;
2355 symbuf->bufsize = nr;
2356 snew(symbuf->buf, nr);
2357 for (i = 0; (i < nr); i++)
2359 gmx_fio_do_string(fio, buf);
2360 symbuf->buf[i] = gmx_strdup(buf);
2365 symbuf = symtab->symbuf;
2366 while (symbuf != nullptr)
2368 for (i = 0; (i < symbuf->bufsize) && (i < nr); i++)
2370 gmx_fio_do_string(fio, symbuf->buf[i]);
2373 symbuf = symbuf->next;
2377 gmx_fatal(FARGS, "nr of symtab strings left: %d", nr);
2382 static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
2385 int ngrid = cmap_grid->cmapdata.size();
2386 gmx_fio_do_int(fio, ngrid);
2387 gmx_fio_do_int(fio, cmap_grid->grid_spacing);
2389 int gs = cmap_grid->grid_spacing;
2390 int nelem = gs * gs;
2394 cmap_grid->cmapdata.resize(ngrid);
2396 for (int i = 0; i < ngrid; i++)
2398 cmap_grid->cmapdata[i].cmap.resize(4*nelem);
2402 for (int i = 0; i < ngrid; i++)
2404 for (int j = 0; j < nelem; j++)
2406 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4]);
2407 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+1]);
2408 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+2]);
2409 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+3]);
2415 static void do_moltype(t_fileio *fio, gmx_moltype_t *molt, gmx_bool bRead,
2416 t_symtab *symtab, int file_version)
2418 do_symstr(fio, &(molt->name), bRead, symtab);
2420 do_atoms(fio, &molt->atoms, bRead, symtab, file_version);
2422 do_ilists(fio, &molt->ilist, bRead, file_version);
2424 do_block(fio, &molt->cgs, bRead);
2426 /* This used to be in the atoms struct */
2427 do_blocka(fio, &molt->excls, bRead);
2430 static void do_molblock(t_fileio *fio, gmx_molblock_t *molb,
2431 int numAtomsPerMolecule,
2434 gmx_fio_do_int(fio, molb->type);
2435 gmx_fio_do_int(fio, molb->nmol);
2436 /* To maintain forward topology reading compatibility, we store #atoms.
2437 * TODO: Change this to conditional reading of a dummy int when we
2438 * increase tpx_generation.
2440 gmx_fio_do_int(fio, numAtomsPerMolecule);
2441 /* Position restraint coordinates */
2442 int numPosres_xA = molb->posres_xA.size();
2443 gmx_fio_do_int(fio, numPosres_xA);
2444 if (numPosres_xA > 0)
2448 molb->posres_xA.resize(numPosres_xA);
2450 gmx_fio_ndo_rvec(fio, as_rvec_array(molb->posres_xA.data()), numPosres_xA);
2452 int numPosres_xB = molb->posres_xB.size();
2453 gmx_fio_do_int(fio, numPosres_xB);
2454 if (numPosres_xB > 0)
2458 molb->posres_xB.resize(numPosres_xB);
2460 gmx_fio_ndo_rvec(fio, as_rvec_array(molb->posres_xB.data()), numPosres_xB);
2465 static void set_disres_npair(gmx_mtop_t *mtop)
2467 gmx_mtop_ilistloop_t iloop;
2470 gmx::ArrayRef<t_iparams> ip = mtop->ffparams.iparams;
2472 iloop = gmx_mtop_ilistloop_init(mtop);
2473 while (const InteractionLists *ilist = gmx_mtop_ilistloop_next(iloop, &nmol))
2475 const InteractionList &il = (*ilist)[F_DISRES];
2479 gmx::ArrayRef<const int> a = il.iatoms;
2481 for (int i = 0; i < il.size(); i += 3)
2484 if (i+3 == il.size() || ip[a[i]].disres.label != ip[a[i+3]].disres.label)
2486 ip[a[i]].disres.npair = npair;
2494 static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop, gmx_bool bRead,
2497 do_symtab(fio, &(mtop->symtab), bRead);
2499 do_symstr(fio, &(mtop->name), bRead, &(mtop->symtab));
2501 do_ffparams(fio, &mtop->ffparams, bRead, file_version);
2503 int nmoltype = mtop->moltype.size();
2504 gmx_fio_do_int(fio, nmoltype);
2507 mtop->moltype.resize(nmoltype);
2509 for (gmx_moltype_t &moltype : mtop->moltype)
2511 do_moltype(fio, &moltype, bRead, &mtop->symtab, file_version);
2514 int nmolblock = mtop->molblock.size();
2515 gmx_fio_do_int(fio, nmolblock);
2518 mtop->molblock.resize(nmolblock);
2520 for (gmx_molblock_t &molblock : mtop->molblock)
2522 int numAtomsPerMolecule = (bRead ? 0 : mtop->moltype[molblock.type].atoms.nr);
2523 do_molblock(fio, &molblock, numAtomsPerMolecule, bRead);
2525 gmx_fio_do_int(fio, mtop->natoms);
2527 if (file_version >= tpxv_IntermolecularBondeds)
2529 gmx_fio_do_gmx_bool(fio, mtop->bIntermolecularInteractions);
2530 if (mtop->bIntermolecularInteractions)
2534 mtop->intermolecular_ilist = gmx::compat::make_unique<InteractionLists>();
2536 do_ilists(fio, mtop->intermolecular_ilist.get(), bRead, file_version);
2541 mtop->bIntermolecularInteractions = FALSE;
2544 do_atomtypes (fio, &(mtop->atomtypes), bRead, file_version);
2546 if (file_version >= 65)
2548 do_cmap(fio, &mtop->ffparams.cmap_grid, bRead);
2552 mtop->ffparams.cmap_grid.grid_spacing = 0;
2553 mtop->ffparams.cmap_grid.cmapdata.clear();
2556 do_groups(fio, &mtop->groups, bRead, &(mtop->symtab));
2558 mtop->haveMoleculeIndices = true;
2562 close_symtab(&(mtop->symtab));
2566 /* If TopOnlyOK is TRUE then we can read even future versions
2567 * of tpx files, provided the fileGeneration hasn't changed.
2568 * If it is FALSE, we need the inputrecord too, and bail out
2569 * if the file is newer than the program.
2571 * The version and generation of the topology (see top of this file)
2572 * are returned in the two last arguments, if those arguments are non-NULL.
2574 * If possible, we will read the inputrec even when TopOnlyOK is TRUE.
2576 static void do_tpxheader(t_fileio *fio, gmx_bool bRead, t_tpxheader *tpx,
2577 gmx_bool TopOnlyOK, int *fileVersionPointer, int *fileGenerationPointer)
2580 char file_tag[STRLEN];
2585 int fileVersion; /* Version number of the code that wrote the file */
2586 int fileGeneration; /* Generation version number of the code that wrote the file */
2588 /* XDR binary topology file */
2589 precision = sizeof(real);
2592 gmx_fio_do_string(fio, buf);
2593 if (std::strncmp(buf, "VERSION", 7) != 0)
2595 gmx_fatal(FARGS, "Can not read file %s,\n"
2596 " this file is from a GROMACS version which is older than 2.0\n"
2597 " Make a new one with grompp or use a gro or pdb file, if possible",
2598 gmx_fio_getname(fio));
2600 gmx_fio_do_int(fio, precision);
2601 bDouble = (precision == sizeof(double));
2602 if ((precision != sizeof(float)) && !bDouble)
2604 gmx_fatal(FARGS, "Unknown precision in file %s: real is %d bytes "
2605 "instead of %zu or %zu",
2606 gmx_fio_getname(fio), precision, sizeof(float), sizeof(double));
2608 gmx_fio_setprecision(fio, bDouble);
2609 fprintf(stderr, "Reading file %s, %s (%s precision)\n",
2610 gmx_fio_getname(fio), buf, bDouble ? "double" : "single");
2614 snprintf(buf, STRLEN, "VERSION %s", gmx_version());
2615 gmx_fio_write_string(fio, buf);
2616 bDouble = (precision == sizeof(double));
2617 gmx_fio_setprecision(fio, bDouble);
2618 gmx_fio_do_int(fio, precision);
2619 fileVersion = tpx_version;
2620 sprintf(file_tag, "%s", tpx_tag);
2621 fileGeneration = tpx_generation;
2624 /* Check versions! */
2625 gmx_fio_do_int(fio, fileVersion);
2627 /* This is for backward compatibility with development versions 77-79
2628 * where the tag was, mistakenly, placed before the generation,
2629 * which would cause a segv instead of a proper error message
2630 * when reading the topology only from tpx with <77 code.
2632 if (fileVersion >= 77 && fileVersion <= 79)
2634 gmx_fio_do_string(fio, file_tag);
2637 gmx_fio_do_int(fio, fileGeneration);
2639 if (fileVersion >= 81)
2641 gmx_fio_do_string(fio, file_tag);
2645 if (fileVersion < 77)
2647 /* Versions before 77 don't have the tag, set it to release */
2648 sprintf(file_tag, "%s", TPX_TAG_RELEASE);
2651 if (std::strcmp(file_tag, tpx_tag) != 0)
2653 fprintf(stderr, "Note: file tpx tag '%s', software tpx tag '%s'\n",
2656 /* We only support reading tpx files with the same tag as the code
2657 * or tpx files with the release tag and with lower version number.
2659 if (std::strcmp(file_tag, TPX_TAG_RELEASE) != 0 && fileVersion < tpx_version)
2661 gmx_fatal(FARGS, "tpx tag/version mismatch: reading tpx file (%s) version %d, tag '%s' with program for tpx version %d, tag '%s'",
2662 gmx_fio_getname(fio), fileVersion, file_tag,
2663 tpx_version, tpx_tag);
2668 if (fileVersionPointer)
2670 *fileVersionPointer = fileVersion;
2672 if (fileGenerationPointer)
2674 *fileGenerationPointer = fileGeneration;
2677 if ((fileVersion <= tpx_incompatible_version) ||
2678 ((fileVersion > tpx_version) && !TopOnlyOK) ||
2679 (fileGeneration > tpx_generation) ||
2680 tpx_version == 80) /*80 was used by both 5.0-dev and 4.6-dev*/
2682 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program",
2683 gmx_fio_getname(fio), fileVersion, tpx_version);
2686 gmx_fio_do_int(fio, tpx->natoms);
2687 gmx_fio_do_int(fio, tpx->ngtc);
2689 if (fileVersion < 62)
2691 gmx_fio_do_int(fio, idum);
2692 gmx_fio_do_real(fio, rdum);
2694 if (fileVersion >= 79)
2696 gmx_fio_do_int(fio, tpx->fep_state);
2698 gmx_fio_do_real(fio, tpx->lambda);
2699 gmx_fio_do_gmx_bool(fio, tpx->bIr);
2700 gmx_fio_do_gmx_bool(fio, tpx->bTop);
2701 gmx_fio_do_gmx_bool(fio, tpx->bX);
2702 gmx_fio_do_gmx_bool(fio, tpx->bV);
2703 gmx_fio_do_gmx_bool(fio, tpx->bF);
2704 gmx_fio_do_gmx_bool(fio, tpx->bBox);
2706 if ((fileGeneration > tpx_generation))
2708 /* This can only happen if TopOnlyOK=TRUE */
2713 static int do_tpx(t_fileio *fio, gmx_bool bRead,
2714 t_inputrec *ir, t_state *state, rvec *x, rvec *v,
2720 gmx_bool bPeriodicMols;
2724 GMX_RELEASE_ASSERT(state != nullptr, "Cannot write a null state");
2725 GMX_RELEASE_ASSERT(x == nullptr && v == nullptr, "Passing separate x and v pointers to do_tpx() is not supported when writing");
2727 tpx.natoms = state->natoms;
2728 tpx.ngtc = state->ngtc;
2729 tpx.fep_state = state->fep_state;
2730 tpx.lambda = state->lambda[efptFEP];
2731 tpx.bIr = ir != nullptr;
2732 tpx.bTop = mtop != nullptr;
2733 tpx.bX = (state->flags & (1 << estX)) != 0;
2734 tpx.bV = (state->flags & (1 << estV)) != 0;
2740 GMX_RELEASE_ASSERT(!(x == nullptr && v != nullptr), "Passing x==NULL and v!=NULL is not supported");
2743 TopOnlyOK = (ir == nullptr);
2745 int fileVersion; /* Version number of the code that wrote the file */
2746 int fileGeneration; /* Generation version number of the code that wrote the file */
2747 do_tpxheader(fio, bRead, &tpx, TopOnlyOK, &fileVersion, &fileGeneration);
2752 init_gtc_state(state, tpx.ngtc, 0, 0);
2755 // v is also nullptr by the above assertion, so we may
2756 // need to make memory in state for storing the contents
2760 state->flags |= (1 << estX);
2764 state->flags |= (1 << estV);
2766 state_change_natoms(state, tpx.natoms);
2772 x = state->x.rvec_array();
2773 v = state->v.rvec_array();
2776 #define do_test(fio, b, p) if (bRead && ((p) != NULL) && !(b)) gmx_fatal(FARGS, "No %s in %s",#p, gmx_fio_getname(fio))
2778 do_test(fio, tpx.bBox, state->box);
2781 gmx_fio_ndo_rvec(fio, state->box, DIM);
2782 if (fileVersion >= 51)
2784 gmx_fio_ndo_rvec(fio, state->box_rel, DIM);
2788 /* We initialize box_rel after reading the inputrec */
2789 clear_mat(state->box_rel);
2791 gmx_fio_ndo_rvec(fio, state->boxv, DIM);
2792 if (fileVersion < 56)
2795 gmx_fio_ndo_rvec(fio, mdum, DIM);
2799 if (state->ngtc > 0)
2802 snew(dumv, state->ngtc);
2803 if (fileVersion < 69)
2805 gmx_fio_ndo_real(fio, dumv, state->ngtc);
2807 /* These used to be the Berendsen tcoupl_lambda's */
2808 gmx_fio_ndo_real(fio, dumv, state->ngtc);
2812 do_test(fio, tpx.bTop, mtop);
2817 do_mtop(fio, mtop, bRead, fileVersion);
2822 do_mtop(fio, &dum_top, bRead, fileVersion);
2825 do_test(fio, tpx.bX, x);
2830 state->flags |= (1<<estX);
2832 gmx_fio_ndo_rvec(fio, x, tpx.natoms);
2835 do_test(fio, tpx.bV, v);
2840 state->flags |= (1<<estV);
2842 gmx_fio_ndo_rvec(fio, v, tpx.natoms);
2845 // No need to run do_test when the last argument is NULL
2849 snew(dummyForces, state->natoms);
2850 gmx_fio_ndo_rvec(fio, dummyForces, tpx.natoms);
2854 /* Starting with tpx version 26, we have the inputrec
2855 * at the end of the file, so we can ignore it
2856 * if the file is never than the software (but still the
2857 * same generation - see comments at the top of this file.
2862 bPeriodicMols = FALSE;
2864 do_test(fio, tpx.bIr, ir);
2867 if (fileVersion >= 53)
2869 /* Removed the pbc info from do_inputrec, since we always want it */
2873 bPeriodicMols = ir->bPeriodicMols;
2875 gmx_fio_do_int(fio, ePBC);
2876 gmx_fio_do_gmx_bool(fio, bPeriodicMols);
2878 if (fileGeneration <= tpx_generation && ir)
2880 do_inputrec(fio, ir, bRead, fileVersion);
2881 if (fileVersion < 51)
2883 set_box_rel(ir, state);
2885 if (fileVersion < 53)
2888 bPeriodicMols = ir->bPeriodicMols;
2891 if (bRead && ir && fileVersion >= 53)
2893 /* We need to do this after do_inputrec, since that initializes ir */
2895 ir->bPeriodicMols = bPeriodicMols;
2903 if (state->ngtc == 0)
2905 /* Reading old version without tcoupl state data: set it */
2906 init_gtc_state(state, ir->opts.ngtc, 0, ir->opts.nhchainlength);
2908 if (tpx.bTop && mtop)
2910 if (fileVersion < 57)
2912 if (mtop->moltype[0].ilist[F_DISRES].size() > 0)
2914 ir->eDisre = edrSimple;
2918 ir->eDisre = edrNone;
2921 set_disres_npair(mtop);
2925 if (tpx.bTop && mtop)
2927 gmx_mtop_finalize(mtop);
2934 static t_fileio *open_tpx(const char *fn, const char *mode)
2936 return gmx_fio_open(fn, mode);
2939 static void close_tpx(t_fileio *fio)
2944 /************************************************************
2946 * The following routines are the exported ones
2948 ************************************************************/
2950 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK)
2954 fio = open_tpx(fn, "r");
2955 do_tpxheader(fio, TRUE, tpx, TopOnlyOK, nullptr, nullptr);
2959 void write_tpx_state(const char *fn,
2960 const t_inputrec *ir, const t_state *state, const gmx_mtop_t *mtop)
2964 fio = open_tpx(fn, "w");
2966 const_cast<t_inputrec *>(ir),
2967 const_cast<t_state *>(state), nullptr, nullptr,
2968 const_cast<gmx_mtop_t *>(mtop));
2972 void read_tpx_state(const char *fn,
2973 t_inputrec *ir, t_state *state, gmx_mtop_t *mtop)
2977 fio = open_tpx(fn, "r");
2978 do_tpx(fio, TRUE, ir, state, nullptr, nullptr, mtop);
2982 int read_tpx(const char *fn,
2983 t_inputrec *ir, matrix box, int *natoms,
2984 rvec *x, rvec *v, gmx_mtop_t *mtop)
2990 fio = open_tpx(fn, "r");
2991 ePBC = do_tpx(fio, TRUE, ir, &state, x, v, mtop);
2993 *natoms = mtop->natoms;
2996 copy_mat(state.box, box);
3002 int read_tpx_top(const char *fn,
3003 t_inputrec *ir, matrix box, int *natoms,
3004 rvec *x, rvec *v, t_topology *top)
3009 ePBC = read_tpx(fn, ir, box, natoms, x, v, &mtop);
3011 *top = gmx_mtop_t_to_t_topology(&mtop, true);
3016 gmx_bool fn2bTPX(const char *file)
3018 return (efTPR == fn2ftp(file));
3021 void pr_tpxheader(FILE *fp, int indent, const char *title, const t_tpxheader *sh)
3023 if (available(fp, sh, indent, title))
3025 indent = pr_title(fp, indent, title);
3026 pr_indent(fp, indent);
3027 fprintf(fp, "bIr = %spresent\n", sh->bIr ? "" : "not ");
3028 pr_indent(fp, indent);
3029 fprintf(fp, "bBox = %spresent\n", sh->bBox ? "" : "not ");
3030 pr_indent(fp, indent);
3031 fprintf(fp, "bTop = %spresent\n", sh->bTop ? "" : "not ");
3032 pr_indent(fp, indent);
3033 fprintf(fp, "bX = %spresent\n", sh->bX ? "" : "not ");
3034 pr_indent(fp, indent);
3035 fprintf(fp, "bV = %spresent\n", sh->bV ? "" : "not ");
3036 pr_indent(fp, indent);
3037 fprintf(fp, "bF = %spresent\n", sh->bF ? "" : "not ");
3039 pr_indent(fp, indent);
3040 fprintf(fp, "natoms = %d\n", sh->natoms);
3041 pr_indent(fp, indent);
3042 fprintf(fp, "lambda = %e\n", sh->lambda);