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39 /* This file is completely threadsafe - keep it that way! */
48 #include "gromacs/fileio/filenm.h"
49 #include "gromacs/fileio/gmxfio.h"
50 #include "gromacs/fileio/gmxfio-xdr.h"
51 #include "gromacs/legacyheaders/copyrite.h"
52 #include "gromacs/legacyheaders/macros.h"
53 #include "gromacs/legacyheaders/names.h"
54 #include "gromacs/legacyheaders/txtdump.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/topology/block.h"
57 #include "gromacs/topology/mtop_util.h"
58 #include "gromacs/topology/symtab.h"
59 #include "gromacs/topology/topology.h"
60 #include "gromacs/utility/cstringutil.h"
61 #include "gromacs/utility/fatalerror.h"
62 #include "gromacs/utility/futil.h"
63 #include "gromacs/utility/smalloc.h"
65 #define TPX_TAG_RELEASE "release"
67 /*! \brief Tag string for the file format written to run input files
68 * written by this version of the code.
70 * Change this if you want to change the run input format in a feature
71 * branch. This ensures that there will not be different run input
72 * formats around which cannot be distinguished, while not causing
73 * problems rebasing the feature branch onto upstream changes. When
74 * merging with mainstream GROMACS, set this tag string back to
75 * TPX_TAG_RELEASE, and instead add an element to tpxv and set
76 * tpx_version to that.
78 static const char *tpx_tag = TPX_TAG_RELEASE;
80 /*! \brief Enum of values that describe the contents of a tpr file
81 * whose format matches a version number
83 * The enum helps the code be more self-documenting and ensure merges
84 * do not silently resolve when two patches make the same bump. When
85 * adding new functionality, add a new element to the end of this
86 * enumeration, change the definition of tpx_version, and write code
87 * below that does the right thing according to the value of
90 tpxv_ComputationalElectrophysiology = 96, /**< support for ion/water position swaps (computational electrophysiology) */
91 tpxv_Use64BitRandomSeed, /**< change ld_seed from int to gmx_int64_t */
92 tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, /**< potentials for supporting coarse-grained force fields */
93 tpxv_InteractiveMolecularDynamics, /**< interactive molecular dynamics (IMD) */
94 tpxv_RemoveObsoleteParameters1, /**< remove optimize_fft, dihre_fc, nstcheckpoint */
95 tpxv_PullCoordTypeGeom, /**< add pull type and geometry per group and flat-bottom */
96 tpxv_PullGeomDirRel, /**< add pull geometry direction-relative */
97 tpxv_IntermolecularBondeds /**< permit inter-molecular bonded interactions in the topology */
100 /*! \brief Version number of the file format written to run input
101 * files by this version of the code.
103 * The tpx_version number should be increased whenever the file format
104 * in the main development branch changes, generally to the highest
105 * value present in tpxv. Backward compatibility for reading old run
106 * input files is maintained by checking this version number against
107 * that of the file and then using the correct code path.
109 * When developing a feature branch that needs to change the run input
110 * file format, change tpx_tag instead. */
111 static const int tpx_version = tpxv_IntermolecularBondeds;
114 /* This number should only be increased when you edit the TOPOLOGY section
115 * or the HEADER of the tpx format.
116 * This way we can maintain forward compatibility too for all analysis tools
117 * and/or external programs that only need to know the atom/residue names,
118 * charges, and bond connectivity.
120 * It first appeared in tpx version 26, when I also moved the inputrecord
121 * to the end of the tpx file, so we can just skip it if we only
124 * In particular, it must be increased when adding new elements to
125 * ftupd, so that old code can read new .tpr files.
127 static const int tpx_generation = 26;
129 /* This number should be the most recent backwards incompatible version
130 * I.e., if this number is 9, we cannot read tpx version 9 with this code.
132 static const int tpx_incompatible_version = 9;
136 /* Struct used to maintain tpx compatibility when function types are added */
138 int fvnr; /* file version number in which the function type first appeared */
139 int ftype; /* function type */
143 * The entries should be ordered in:
144 * 1. ascending file version number
145 * 2. ascending function type number
147 /*static const t_ftupd ftupd[] = {
148 { 20, F_CUBICBONDS },
152 { 22, F_DISRESVIOL },
158 { 26, F_DIHRESVIOL },
159 { 30, F_CROSS_BOND_BONDS },
160 { 30, F_CROSS_BOND_ANGLES },
161 { 30, F_UREY_BRADLEY },
162 { 30, F_POLARIZATION },
166 * The entries should be ordered in:
167 * 1. ascending function type number
168 * 2. ascending file version number
170 /* question; what is the purpose of the commented code above? */
171 static const t_ftupd ftupd[] = {
172 { 20, F_CUBICBONDS },
177 { 43, F_TABBONDSNC },
178 { 70, F_RESTRBONDS },
179 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRANGLES },
180 { 76, F_LINEAR_ANGLES },
181 { 30, F_CROSS_BOND_BONDS },
182 { 30, F_CROSS_BOND_ANGLES },
183 { 30, F_UREY_BRADLEY },
184 { 34, F_QUARTIC_ANGLES },
186 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRDIHS },
187 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_CBTDIHS },
196 { 72, F_NPSOLVATION },
198 { 41, F_LJC_PAIRS_NB },
201 { 32, F_COUL_RECIP },
204 { 30, F_POLARIZATION },
207 { 22, F_DISRESVIOL },
211 { 26, F_DIHRESVIOL },
216 { 46, F_ECONSERVED },
217 { 69, F_VTEMP_NOLONGERUSED},
219 { 54, F_DVDL_CONSTR },
220 { 76, F_ANHARM_POL },
223 { 79, F_DVDL_BONDED, },
224 { 79, F_DVDL_RESTRAINT },
225 { 79, F_DVDL_TEMPERATURE },
227 #define NFTUPD asize(ftupd)
229 /* Needed for backward compatibility */
232 /**************************************************************
234 * Now the higer level routines that do io of the structures and arrays
236 **************************************************************/
237 static void do_pullgrp_tpx_pre95(t_fileio *fio,
245 gmx_fio_do_int(fio, pgrp->nat);
248 snew(pgrp->ind, pgrp->nat);
250 gmx_fio_ndo_int(fio, pgrp->ind, pgrp->nat);
251 gmx_fio_do_int(fio, pgrp->nweight);
254 snew(pgrp->weight, pgrp->nweight);
256 gmx_fio_ndo_real(fio, pgrp->weight, pgrp->nweight);
257 gmx_fio_do_int(fio, pgrp->pbcatom);
258 gmx_fio_do_rvec(fio, pcrd->vec);
259 clear_rvec(pcrd->origin);
260 gmx_fio_do_rvec(fio, tmp);
262 gmx_fio_do_real(fio, pcrd->rate);
263 gmx_fio_do_real(fio, pcrd->k);
264 if (file_version >= 56)
266 gmx_fio_do_real(fio, pcrd->kB);
274 static void do_pull_group(t_fileio *fio, t_pull_group *pgrp, gmx_bool bRead)
276 gmx_fio_do_int(fio, pgrp->nat);
279 snew(pgrp->ind, pgrp->nat);
281 gmx_fio_ndo_int(fio, pgrp->ind, pgrp->nat);
282 gmx_fio_do_int(fio, pgrp->nweight);
285 snew(pgrp->weight, pgrp->nweight);
287 gmx_fio_ndo_real(fio, pgrp->weight, pgrp->nweight);
288 gmx_fio_do_int(fio, pgrp->pbcatom);
291 static void do_pull_coord(t_fileio *fio, t_pull_coord *pcrd, int file_version,
292 int ePullOld, int eGeomOld, ivec dimOld)
294 gmx_fio_do_int(fio, pcrd->group[0]);
295 gmx_fio_do_int(fio, pcrd->group[1]);
296 if (file_version >= tpxv_PullCoordTypeGeom)
298 gmx_fio_do_int(fio, pcrd->eType);
299 gmx_fio_do_int(fio, pcrd->eGeom);
300 if (pcrd->eGeom == epullgDIRRELATIVE)
302 gmx_fio_do_int(fio, pcrd->group[2]);
303 gmx_fio_do_int(fio, pcrd->group[3]);
305 gmx_fio_do_ivec(fio, pcrd->dim);
309 pcrd->eType = ePullOld;
310 pcrd->eGeom = eGeomOld;
311 copy_ivec(dimOld, pcrd->dim);
313 gmx_fio_do_rvec(fio, pcrd->origin);
314 gmx_fio_do_rvec(fio, pcrd->vec);
315 if (file_version >= tpxv_PullCoordTypeGeom)
317 gmx_fio_do_gmx_bool(fio, pcrd->bStart);
321 /* This parameter is only printed, but not actually used by mdrun */
322 pcrd->bStart = FALSE;
324 gmx_fio_do_real(fio, pcrd->init);
325 gmx_fio_do_real(fio, pcrd->rate);
326 gmx_fio_do_real(fio, pcrd->k);
327 gmx_fio_do_real(fio, pcrd->kB);
330 static void do_expandedvals(t_fileio *fio, t_expanded *expand, t_lambda *fepvals, gmx_bool bRead, int file_version)
332 int n_lambda = fepvals->n_lambda;
334 /* reset the lambda calculation window */
335 fepvals->lambda_start_n = 0;
336 fepvals->lambda_stop_n = n_lambda;
337 if (file_version >= 79)
343 snew(expand->init_lambda_weights, n_lambda);
345 gmx_fio_ndo_real(fio, expand->init_lambda_weights, n_lambda);
346 gmx_fio_do_gmx_bool(fio, expand->bInit_weights);
349 gmx_fio_do_int(fio, expand->nstexpanded);
350 gmx_fio_do_int(fio, expand->elmcmove);
351 gmx_fio_do_int(fio, expand->elamstats);
352 gmx_fio_do_int(fio, expand->lmc_repeats);
353 gmx_fio_do_int(fio, expand->gibbsdeltalam);
354 gmx_fio_do_int(fio, expand->lmc_forced_nstart);
355 gmx_fio_do_int(fio, expand->lmc_seed);
356 gmx_fio_do_real(fio, expand->mc_temp);
357 gmx_fio_do_int(fio, expand->bSymmetrizedTMatrix);
358 gmx_fio_do_int(fio, expand->nstTij);
359 gmx_fio_do_int(fio, expand->minvarmin);
360 gmx_fio_do_int(fio, expand->c_range);
361 gmx_fio_do_real(fio, expand->wl_scale);
362 gmx_fio_do_real(fio, expand->wl_ratio);
363 gmx_fio_do_real(fio, expand->init_wl_delta);
364 gmx_fio_do_gmx_bool(fio, expand->bWLoneovert);
365 gmx_fio_do_int(fio, expand->elmceq);
366 gmx_fio_do_int(fio, expand->equil_steps);
367 gmx_fio_do_int(fio, expand->equil_samples);
368 gmx_fio_do_int(fio, expand->equil_n_at_lam);
369 gmx_fio_do_real(fio, expand->equil_wl_delta);
370 gmx_fio_do_real(fio, expand->equil_ratio);
374 static void do_simtempvals(t_fileio *fio, t_simtemp *simtemp, int n_lambda, gmx_bool bRead,
377 if (file_version >= 79)
379 gmx_fio_do_int(fio, simtemp->eSimTempScale);
380 gmx_fio_do_real(fio, simtemp->simtemp_high);
381 gmx_fio_do_real(fio, simtemp->simtemp_low);
386 snew(simtemp->temperatures, n_lambda);
388 gmx_fio_ndo_real(fio, simtemp->temperatures, n_lambda);
393 static void do_imd(t_fileio *fio, t_IMD *imd, gmx_bool bRead)
395 gmx_fio_do_int(fio, imd->nat);
398 snew(imd->ind, imd->nat);
400 gmx_fio_ndo_int(fio, imd->ind, imd->nat);
403 static void do_fepvals(t_fileio *fio, t_lambda *fepvals, gmx_bool bRead, int file_version)
405 /* i is defined in the ndo_double macro; use g to iterate. */
409 /* free energy values */
411 if (file_version >= 79)
413 gmx_fio_do_int(fio, fepvals->init_fep_state);
414 gmx_fio_do_double(fio, fepvals->init_lambda);
415 gmx_fio_do_double(fio, fepvals->delta_lambda);
417 else if (file_version >= 59)
419 gmx_fio_do_double(fio, fepvals->init_lambda);
420 gmx_fio_do_double(fio, fepvals->delta_lambda);
424 gmx_fio_do_real(fio, rdum);
425 fepvals->init_lambda = rdum;
426 gmx_fio_do_real(fio, rdum);
427 fepvals->delta_lambda = rdum;
429 if (file_version >= 79)
431 gmx_fio_do_int(fio, fepvals->n_lambda);
434 snew(fepvals->all_lambda, efptNR);
436 for (g = 0; g < efptNR; g++)
438 if (fepvals->n_lambda > 0)
442 snew(fepvals->all_lambda[g], fepvals->n_lambda);
444 gmx_fio_ndo_double(fio, fepvals->all_lambda[g], fepvals->n_lambda);
445 gmx_fio_ndo_int(fio, fepvals->separate_dvdl, efptNR);
447 else if (fepvals->init_lambda >= 0)
449 fepvals->separate_dvdl[efptFEP] = TRUE;
453 else if (file_version >= 64)
455 gmx_fio_do_int(fio, fepvals->n_lambda);
460 snew(fepvals->all_lambda, efptNR);
461 /* still allocate the all_lambda array's contents. */
462 for (g = 0; g < efptNR; g++)
464 if (fepvals->n_lambda > 0)
466 snew(fepvals->all_lambda[g], fepvals->n_lambda);
470 gmx_fio_ndo_double(fio, fepvals->all_lambda[efptFEP],
472 if (fepvals->init_lambda >= 0)
476 fepvals->separate_dvdl[efptFEP] = TRUE;
480 /* copy the contents of the efptFEP lambda component to all
481 the other components */
482 for (g = 0; g < efptNR; g++)
484 for (h = 0; h < fepvals->n_lambda; h++)
488 fepvals->all_lambda[g][h] =
489 fepvals->all_lambda[efptFEP][h];
498 fepvals->n_lambda = 0;
499 fepvals->all_lambda = NULL;
500 if (fepvals->init_lambda >= 0)
502 fepvals->separate_dvdl[efptFEP] = TRUE;
505 if (file_version >= 13)
507 gmx_fio_do_real(fio, fepvals->sc_alpha);
511 fepvals->sc_alpha = 0;
513 if (file_version >= 38)
515 gmx_fio_do_int(fio, fepvals->sc_power);
519 fepvals->sc_power = 2;
521 if (file_version >= 79)
523 gmx_fio_do_real(fio, fepvals->sc_r_power);
527 fepvals->sc_r_power = 6.0;
529 if (file_version >= 15)
531 gmx_fio_do_real(fio, fepvals->sc_sigma);
535 fepvals->sc_sigma = 0.3;
539 if (file_version >= 71)
541 fepvals->sc_sigma_min = fepvals->sc_sigma;
545 fepvals->sc_sigma_min = 0;
548 if (file_version >= 79)
550 gmx_fio_do_int(fio, fepvals->bScCoul);
554 fepvals->bScCoul = TRUE;
556 if (file_version >= 64)
558 gmx_fio_do_int(fio, fepvals->nstdhdl);
562 fepvals->nstdhdl = 1;
565 if (file_version >= 73)
567 gmx_fio_do_int(fio, fepvals->separate_dhdl_file);
568 gmx_fio_do_int(fio, fepvals->dhdl_derivatives);
572 fepvals->separate_dhdl_file = esepdhdlfileYES;
573 fepvals->dhdl_derivatives = edhdlderivativesYES;
575 if (file_version >= 71)
577 gmx_fio_do_int(fio, fepvals->dh_hist_size);
578 gmx_fio_do_double(fio, fepvals->dh_hist_spacing);
582 fepvals->dh_hist_size = 0;
583 fepvals->dh_hist_spacing = 0.1;
585 if (file_version >= 79)
587 gmx_fio_do_int(fio, fepvals->edHdLPrintEnergy);
591 fepvals->edHdLPrintEnergy = edHdLPrintEnergyNO;
594 /* handle lambda_neighbors */
595 if ((file_version >= 83 && file_version < 90) || file_version >= 92)
597 gmx_fio_do_int(fio, fepvals->lambda_neighbors);
598 if ( (fepvals->lambda_neighbors >= 0) && (fepvals->init_fep_state >= 0) &&
599 (fepvals->init_lambda < 0) )
601 fepvals->lambda_start_n = (fepvals->init_fep_state -
602 fepvals->lambda_neighbors);
603 fepvals->lambda_stop_n = (fepvals->init_fep_state +
604 fepvals->lambda_neighbors + 1);
605 if (fepvals->lambda_start_n < 0)
607 fepvals->lambda_start_n = 0;;
609 if (fepvals->lambda_stop_n >= fepvals->n_lambda)
611 fepvals->lambda_stop_n = fepvals->n_lambda;
616 fepvals->lambda_start_n = 0;
617 fepvals->lambda_stop_n = fepvals->n_lambda;
622 fepvals->lambda_start_n = 0;
623 fepvals->lambda_stop_n = fepvals->n_lambda;
627 static void do_pull(t_fileio *fio, pull_params_t *pull, gmx_bool bRead,
628 int file_version, int ePullOld)
634 if (file_version >= 95)
636 gmx_fio_do_int(fio, pull->ngroup);
638 gmx_fio_do_int(fio, pull->ncoord);
639 if (file_version < 95)
641 pull->ngroup = pull->ncoord + 1;
643 if (file_version < tpxv_PullCoordTypeGeom)
647 gmx_fio_do_int(fio, eGeomOld);
648 gmx_fio_do_ivec(fio, dimOld);
649 /* The inner cylinder radius, now removed */
650 gmx_fio_do_real(fio, dum);
652 gmx_fio_do_real(fio, pull->cylinder_r);
653 gmx_fio_do_real(fio, pull->constr_tol);
654 if (file_version >= 95)
656 gmx_fio_do_int(fio, pull->bPrintCOM1);
657 /* With file_version < 95 this value is set below */
659 if (file_version >= tpxv_PullCoordTypeGeom)
661 gmx_fio_do_int(fio, pull->bPrintCOM2);
662 gmx_fio_do_int(fio, pull->bPrintRefValue);
663 gmx_fio_do_int(fio, pull->bPrintComp);
667 pull->bPrintCOM2 = FALSE;
668 pull->bPrintRefValue = FALSE;
669 pull->bPrintComp = TRUE;
671 gmx_fio_do_int(fio, pull->nstxout);
672 gmx_fio_do_int(fio, pull->nstfout);
675 snew(pull->group, pull->ngroup);
676 snew(pull->coord, pull->ncoord);
678 if (file_version < 95)
680 /* epullgPOS for position pulling, before epullgDIRPBC was removed */
681 if (eGeomOld == epullgDIRPBC)
683 gmx_fatal(FARGS, "pull-geometry=position is no longer supported");
685 if (eGeomOld > epullgDIRPBC)
690 for (g = 0; g < pull->ngroup; g++)
692 /* We read and ignore a pull coordinate for group 0 */
693 do_pullgrp_tpx_pre95(fio, &pull->group[g], &pull->coord[std::max(g-1, 0)],
694 bRead, file_version);
697 pull->coord[g-1].group[0] = 0;
698 pull->coord[g-1].group[1] = g;
702 pull->bPrintCOM1 = (pull->group[0].nat > 0);
706 for (g = 0; g < pull->ngroup; g++)
708 do_pull_group(fio, &pull->group[g], bRead);
710 for (g = 0; g < pull->ncoord; g++)
712 do_pull_coord(fio, &pull->coord[g],
713 file_version, ePullOld, eGeomOld, dimOld);
719 static void do_rotgrp(t_fileio *fio, t_rotgrp *rotg, gmx_bool bRead)
721 gmx_fio_do_int(fio, rotg->eType);
722 gmx_fio_do_int(fio, rotg->bMassW);
723 gmx_fio_do_int(fio, rotg->nat);
726 snew(rotg->ind, rotg->nat);
728 gmx_fio_ndo_int(fio, rotg->ind, rotg->nat);
731 snew(rotg->x_ref, rotg->nat);
733 gmx_fio_ndo_rvec(fio, rotg->x_ref, rotg->nat);
734 gmx_fio_do_rvec(fio, rotg->vec);
735 gmx_fio_do_rvec(fio, rotg->pivot);
736 gmx_fio_do_real(fio, rotg->rate);
737 gmx_fio_do_real(fio, rotg->k);
738 gmx_fio_do_real(fio, rotg->slab_dist);
739 gmx_fio_do_real(fio, rotg->min_gaussian);
740 gmx_fio_do_real(fio, rotg->eps);
741 gmx_fio_do_int(fio, rotg->eFittype);
742 gmx_fio_do_int(fio, rotg->PotAngle_nstep);
743 gmx_fio_do_real(fio, rotg->PotAngle_step);
746 static void do_rot(t_fileio *fio, t_rot *rot, gmx_bool bRead)
750 gmx_fio_do_int(fio, rot->ngrp);
751 gmx_fio_do_int(fio, rot->nstrout);
752 gmx_fio_do_int(fio, rot->nstsout);
755 snew(rot->grp, rot->ngrp);
757 for (g = 0; g < rot->ngrp; g++)
759 do_rotgrp(fio, &rot->grp[g], bRead);
764 static void do_swapcoords(t_fileio *fio, t_swapcoords *swap, gmx_bool bRead)
768 gmx_fio_do_int(fio, swap->nat);
769 gmx_fio_do_int(fio, swap->nat_sol);
770 for (j = 0; j < 2; j++)
772 gmx_fio_do_int(fio, swap->nat_split[j]);
773 gmx_fio_do_int(fio, swap->massw_split[j]);
775 gmx_fio_do_int(fio, swap->nstswap);
776 gmx_fio_do_int(fio, swap->nAverage);
777 gmx_fio_do_real(fio, swap->threshold);
778 gmx_fio_do_real(fio, swap->cyl0r);
779 gmx_fio_do_real(fio, swap->cyl0u);
780 gmx_fio_do_real(fio, swap->cyl0l);
781 gmx_fio_do_real(fio, swap->cyl1r);
782 gmx_fio_do_real(fio, swap->cyl1u);
783 gmx_fio_do_real(fio, swap->cyl1l);
787 snew(swap->ind, swap->nat);
788 snew(swap->ind_sol, swap->nat_sol);
789 for (j = 0; j < 2; j++)
791 snew(swap->ind_split[j], swap->nat_split[j]);
795 gmx_fio_ndo_int(fio, swap->ind, swap->nat);
796 gmx_fio_ndo_int(fio, swap->ind_sol, swap->nat_sol);
797 for (j = 0; j < 2; j++)
799 gmx_fio_ndo_int(fio, swap->ind_split[j], swap->nat_split[j]);
802 for (j = 0; j < eCompNR; j++)
804 gmx_fio_do_int(fio, swap->nanions[j]);
805 gmx_fio_do_int(fio, swap->ncations[j]);
811 static void do_inputrec(t_fileio *fio, t_inputrec *ir, gmx_bool bRead,
812 int file_version, real *fudgeQQ)
814 int i, j, k, *tmp, idum = 0;
817 gmx_bool bSimAnn, bdum = 0;
818 real zerotemptime, finish_t, init_temp, finish_temp;
820 if (file_version != tpx_version)
822 /* Give a warning about features that are not accessible */
823 fprintf(stderr, "Note: file tpx version %d, software tpx version %d\n",
824 file_version, tpx_version);
832 if (file_version == 0)
837 /* Basic inputrec stuff */
838 gmx_fio_do_int(fio, ir->eI);
839 if (file_version >= 62)
841 gmx_fio_do_int64(fio, ir->nsteps);
845 gmx_fio_do_int(fio, idum);
849 if (file_version > 25)
851 if (file_version >= 62)
853 gmx_fio_do_int64(fio, ir->init_step);
857 gmx_fio_do_int(fio, idum);
858 ir->init_step = idum;
866 if (file_version >= 58)
868 gmx_fio_do_int(fio, ir->simulation_part);
872 ir->simulation_part = 1;
875 if (file_version >= 67)
877 gmx_fio_do_int(fio, ir->nstcalcenergy);
881 ir->nstcalcenergy = 1;
883 if (file_version < 53)
885 /* The pbc info has been moved out of do_inputrec,
886 * since we always want it, also without reading the inputrec.
888 gmx_fio_do_int(fio, ir->ePBC);
889 if ((file_version <= 15) && (ir->ePBC == 2))
893 if (file_version >= 45)
895 gmx_fio_do_int(fio, ir->bPeriodicMols);
902 ir->bPeriodicMols = TRUE;
906 ir->bPeriodicMols = FALSE;
910 if (file_version >= 81)
912 gmx_fio_do_int(fio, ir->cutoff_scheme);
913 if (file_version < 94)
915 ir->cutoff_scheme = 1 - ir->cutoff_scheme;
920 ir->cutoff_scheme = ecutsGROUP;
922 gmx_fio_do_int(fio, ir->ns_type);
923 gmx_fio_do_int(fio, ir->nstlist);
924 gmx_fio_do_int(fio, idum); /* used to be ndelta; not used anymore */
925 if (file_version < 41)
927 gmx_fio_do_int(fio, idum);
928 gmx_fio_do_int(fio, idum);
930 if (file_version >= 45)
932 gmx_fio_do_real(fio, ir->rtpi);
938 gmx_fio_do_int(fio, ir->nstcomm);
939 if (file_version > 34)
941 gmx_fio_do_int(fio, ir->comm_mode);
943 else if (ir->nstcomm < 0)
945 ir->comm_mode = ecmANGULAR;
949 ir->comm_mode = ecmLINEAR;
951 ir->nstcomm = abs(ir->nstcomm);
953 /* ignore nstcheckpoint */
954 if (file_version > 25 && file_version < tpxv_RemoveObsoleteParameters1)
956 gmx_fio_do_int(fio, idum);
959 gmx_fio_do_int(fio, ir->nstcgsteep);
961 if (file_version >= 30)
963 gmx_fio_do_int(fio, ir->nbfgscorr);
970 gmx_fio_do_int(fio, ir->nstlog);
971 gmx_fio_do_int(fio, ir->nstxout);
972 gmx_fio_do_int(fio, ir->nstvout);
973 gmx_fio_do_int(fio, ir->nstfout);
974 gmx_fio_do_int(fio, ir->nstenergy);
975 gmx_fio_do_int(fio, ir->nstxout_compressed);
976 if (file_version >= 59)
978 gmx_fio_do_double(fio, ir->init_t);
979 gmx_fio_do_double(fio, ir->delta_t);
983 gmx_fio_do_real(fio, rdum);
985 gmx_fio_do_real(fio, rdum);
988 gmx_fio_do_real(fio, ir->x_compression_precision);
989 if (file_version < 19)
991 gmx_fio_do_int(fio, idum);
992 gmx_fio_do_int(fio, idum);
994 if (file_version < 18)
996 gmx_fio_do_int(fio, idum);
998 if (file_version >= 81)
1000 gmx_fio_do_real(fio, ir->verletbuf_tol);
1004 ir->verletbuf_tol = 0;
1006 gmx_fio_do_real(fio, ir->rlist);
1007 if (file_version >= 67)
1009 gmx_fio_do_real(fio, ir->rlistlong);
1011 if (file_version >= 82 && file_version != 90)
1013 gmx_fio_do_int(fio, ir->nstcalclr);
1017 /* Calculate at NS steps */
1018 ir->nstcalclr = ir->nstlist;
1020 gmx_fio_do_int(fio, ir->coulombtype);
1021 if (file_version < 32 && ir->coulombtype == eelRF)
1023 ir->coulombtype = eelRF_NEC;
1025 if (file_version >= 81)
1027 gmx_fio_do_int(fio, ir->coulomb_modifier);
1031 ir->coulomb_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
1033 gmx_fio_do_real(fio, ir->rcoulomb_switch);
1034 gmx_fio_do_real(fio, ir->rcoulomb);
1035 gmx_fio_do_int(fio, ir->vdwtype);
1036 if (file_version >= 81)
1038 gmx_fio_do_int(fio, ir->vdw_modifier);
1042 ir->vdw_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
1044 gmx_fio_do_real(fio, ir->rvdw_switch);
1045 gmx_fio_do_real(fio, ir->rvdw);
1046 if (file_version < 67)
1048 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
1050 gmx_fio_do_int(fio, ir->eDispCorr);
1051 gmx_fio_do_real(fio, ir->epsilon_r);
1052 if (file_version >= 37)
1054 gmx_fio_do_real(fio, ir->epsilon_rf);
1058 if (EEL_RF(ir->coulombtype))
1060 ir->epsilon_rf = ir->epsilon_r;
1061 ir->epsilon_r = 1.0;
1065 ir->epsilon_rf = 1.0;
1068 if (file_version >= 29)
1070 gmx_fio_do_real(fio, ir->tabext);
1077 if (file_version > 25)
1079 gmx_fio_do_int(fio, ir->gb_algorithm);
1080 gmx_fio_do_int(fio, ir->nstgbradii);
1081 gmx_fio_do_real(fio, ir->rgbradii);
1082 gmx_fio_do_real(fio, ir->gb_saltconc);
1083 gmx_fio_do_int(fio, ir->implicit_solvent);
1087 ir->gb_algorithm = egbSTILL;
1090 ir->gb_saltconc = 0;
1091 ir->implicit_solvent = eisNO;
1093 if (file_version >= 55)
1095 gmx_fio_do_real(fio, ir->gb_epsilon_solvent);
1096 gmx_fio_do_real(fio, ir->gb_obc_alpha);
1097 gmx_fio_do_real(fio, ir->gb_obc_beta);
1098 gmx_fio_do_real(fio, ir->gb_obc_gamma);
1099 if (file_version >= 60)
1101 gmx_fio_do_real(fio, ir->gb_dielectric_offset);
1102 gmx_fio_do_int(fio, ir->sa_algorithm);
1106 ir->gb_dielectric_offset = 0.009;
1107 ir->sa_algorithm = esaAPPROX;
1109 gmx_fio_do_real(fio, ir->sa_surface_tension);
1111 /* Override sa_surface_tension if it is not changed in the mpd-file */
1112 if (ir->sa_surface_tension < 0)
1114 if (ir->gb_algorithm == egbSTILL)
1116 ir->sa_surface_tension = 0.0049 * 100 * CAL2JOULE;
1118 else if (ir->gb_algorithm == egbHCT || ir->gb_algorithm == egbOBC)
1120 ir->sa_surface_tension = 0.0054 * 100 * CAL2JOULE;
1127 /* Better use sensible values than insane (0.0) ones... */
1128 ir->gb_epsilon_solvent = 80;
1129 ir->gb_obc_alpha = 1.0;
1130 ir->gb_obc_beta = 0.8;
1131 ir->gb_obc_gamma = 4.85;
1132 ir->sa_surface_tension = 2.092;
1136 if (file_version >= 81)
1138 gmx_fio_do_real(fio, ir->fourier_spacing);
1142 ir->fourier_spacing = 0.0;
1144 gmx_fio_do_int(fio, ir->nkx);
1145 gmx_fio_do_int(fio, ir->nky);
1146 gmx_fio_do_int(fio, ir->nkz);
1147 gmx_fio_do_int(fio, ir->pme_order);
1148 gmx_fio_do_real(fio, ir->ewald_rtol);
1150 if (file_version >= 93)
1152 gmx_fio_do_real(fio, ir->ewald_rtol_lj);
1156 ir->ewald_rtol_lj = ir->ewald_rtol;
1159 if (file_version >= 24)
1161 gmx_fio_do_int(fio, ir->ewald_geometry);
1165 ir->ewald_geometry = eewg3D;
1168 if (file_version <= 17)
1170 ir->epsilon_surface = 0;
1171 if (file_version == 17)
1173 gmx_fio_do_int(fio, idum);
1178 gmx_fio_do_real(fio, ir->epsilon_surface);
1181 /* ignore bOptFFT */
1182 if (file_version < tpxv_RemoveObsoleteParameters1)
1184 gmx_fio_do_gmx_bool(fio, bdum);
1187 if (file_version >= 93)
1189 gmx_fio_do_int(fio, ir->ljpme_combination_rule);
1191 gmx_fio_do_gmx_bool(fio, ir->bContinuation);
1192 gmx_fio_do_int(fio, ir->etc);
1193 /* before version 18, ir->etc was a gmx_bool (ir->btc),
1194 * but the values 0 and 1 still mean no and
1195 * berendsen temperature coupling, respectively.
1197 if (file_version >= 79)
1199 gmx_fio_do_gmx_bool(fio, ir->bPrintNHChains);
1201 if (file_version >= 71)
1203 gmx_fio_do_int(fio, ir->nsttcouple);
1207 ir->nsttcouple = ir->nstcalcenergy;
1209 if (file_version <= 15)
1211 gmx_fio_do_int(fio, idum);
1213 if (file_version <= 17)
1215 gmx_fio_do_int(fio, ir->epct);
1216 if (file_version <= 15)
1220 ir->epct = epctSURFACETENSION;
1222 gmx_fio_do_int(fio, idum);
1225 /* we have removed the NO alternative at the beginning */
1229 ir->epct = epctISOTROPIC;
1233 ir->epc = epcBERENDSEN;
1238 gmx_fio_do_int(fio, ir->epc);
1239 gmx_fio_do_int(fio, ir->epct);
1241 if (file_version >= 71)
1243 gmx_fio_do_int(fio, ir->nstpcouple);
1247 ir->nstpcouple = ir->nstcalcenergy;
1249 gmx_fio_do_real(fio, ir->tau_p);
1250 if (file_version <= 15)
1252 gmx_fio_do_rvec(fio, vdum);
1253 clear_mat(ir->ref_p);
1254 for (i = 0; i < DIM; i++)
1256 ir->ref_p[i][i] = vdum[i];
1261 gmx_fio_do_rvec(fio, ir->ref_p[XX]);
1262 gmx_fio_do_rvec(fio, ir->ref_p[YY]);
1263 gmx_fio_do_rvec(fio, ir->ref_p[ZZ]);
1265 if (file_version <= 15)
1267 gmx_fio_do_rvec(fio, vdum);
1268 clear_mat(ir->compress);
1269 for (i = 0; i < DIM; i++)
1271 ir->compress[i][i] = vdum[i];
1276 gmx_fio_do_rvec(fio, ir->compress[XX]);
1277 gmx_fio_do_rvec(fio, ir->compress[YY]);
1278 gmx_fio_do_rvec(fio, ir->compress[ZZ]);
1280 if (file_version >= 47)
1282 gmx_fio_do_int(fio, ir->refcoord_scaling);
1283 gmx_fio_do_rvec(fio, ir->posres_com);
1284 gmx_fio_do_rvec(fio, ir->posres_comB);
1288 ir->refcoord_scaling = erscNO;
1289 clear_rvec(ir->posres_com);
1290 clear_rvec(ir->posres_comB);
1292 if ((file_version > 25) && (file_version < 79))
1294 gmx_fio_do_int(fio, ir->andersen_seed);
1298 ir->andersen_seed = 0;
1300 if (file_version < 26)
1302 gmx_fio_do_gmx_bool(fio, bSimAnn);
1303 gmx_fio_do_real(fio, zerotemptime);
1306 if (file_version < 37)
1308 gmx_fio_do_real(fio, rdum);
1311 gmx_fio_do_real(fio, ir->shake_tol);
1312 if (file_version < 54)
1314 gmx_fio_do_real(fio, *fudgeQQ);
1317 gmx_fio_do_int(fio, ir->efep);
1318 if (file_version <= 14 && ir->efep != efepNO)
1322 do_fepvals(fio, ir->fepvals, bRead, file_version);
1324 if (file_version >= 79)
1326 gmx_fio_do_gmx_bool(fio, ir->bSimTemp);
1329 ir->bSimTemp = TRUE;
1334 ir->bSimTemp = FALSE;
1338 do_simtempvals(fio, ir->simtempvals, ir->fepvals->n_lambda, bRead, file_version);
1341 if (file_version >= 79)
1343 gmx_fio_do_gmx_bool(fio, ir->bExpanded);
1346 ir->bExpanded = TRUE;
1350 ir->bExpanded = FALSE;
1355 do_expandedvals(fio, ir->expandedvals, ir->fepvals, bRead, file_version);
1357 if (file_version >= 57)
1359 gmx_fio_do_int(fio, ir->eDisre);
1361 gmx_fio_do_int(fio, ir->eDisreWeighting);
1362 if (file_version < 22)
1364 if (ir->eDisreWeighting == 0)
1366 ir->eDisreWeighting = edrwEqual;
1370 ir->eDisreWeighting = edrwConservative;
1373 gmx_fio_do_gmx_bool(fio, ir->bDisreMixed);
1374 gmx_fio_do_real(fio, ir->dr_fc);
1375 gmx_fio_do_real(fio, ir->dr_tau);
1376 gmx_fio_do_int(fio, ir->nstdisreout);
1377 if (file_version >= 22)
1379 gmx_fio_do_real(fio, ir->orires_fc);
1380 gmx_fio_do_real(fio, ir->orires_tau);
1381 gmx_fio_do_int(fio, ir->nstorireout);
1387 ir->nstorireout = 0;
1390 /* ignore dihre_fc */
1391 if (file_version >= 26 && file_version < 79)
1393 gmx_fio_do_real(fio, rdum);
1394 if (file_version < 56)
1396 gmx_fio_do_real(fio, rdum);
1397 gmx_fio_do_int(fio, idum);
1401 gmx_fio_do_real(fio, ir->em_stepsize);
1402 gmx_fio_do_real(fio, ir->em_tol);
1403 if (file_version >= 22)
1405 gmx_fio_do_gmx_bool(fio, ir->bShakeSOR);
1409 ir->bShakeSOR = TRUE;
1411 if (file_version >= 11)
1413 gmx_fio_do_int(fio, ir->niter);
1418 fprintf(stderr, "Note: niter not in run input file, setting it to %d\n",
1421 if (file_version >= 21)
1423 gmx_fio_do_real(fio, ir->fc_stepsize);
1427 ir->fc_stepsize = 0;
1429 gmx_fio_do_int(fio, ir->eConstrAlg);
1430 gmx_fio_do_int(fio, ir->nProjOrder);
1431 gmx_fio_do_real(fio, ir->LincsWarnAngle);
1432 if (file_version <= 14)
1434 gmx_fio_do_int(fio, idum);
1436 if (file_version >= 26)
1438 gmx_fio_do_int(fio, ir->nLincsIter);
1443 fprintf(stderr, "Note: nLincsIter not in run input file, setting it to %d\n",
1446 if (file_version < 33)
1448 gmx_fio_do_real(fio, bd_temp);
1450 gmx_fio_do_real(fio, ir->bd_fric);
1451 if (file_version >= tpxv_Use64BitRandomSeed)
1453 gmx_fio_do_int64(fio, ir->ld_seed);
1457 gmx_fio_do_int(fio, idum);
1460 if (file_version >= 33)
1462 for (i = 0; i < DIM; i++)
1464 gmx_fio_do_rvec(fio, ir->deform[i]);
1469 for (i = 0; i < DIM; i++)
1471 clear_rvec(ir->deform[i]);
1474 if (file_version >= 14)
1476 gmx_fio_do_real(fio, ir->cos_accel);
1482 gmx_fio_do_int(fio, ir->userint1);
1483 gmx_fio_do_int(fio, ir->userint2);
1484 gmx_fio_do_int(fio, ir->userint3);
1485 gmx_fio_do_int(fio, ir->userint4);
1486 gmx_fio_do_real(fio, ir->userreal1);
1487 gmx_fio_do_real(fio, ir->userreal2);
1488 gmx_fio_do_real(fio, ir->userreal3);
1489 gmx_fio_do_real(fio, ir->userreal4);
1492 if (file_version >= 77)
1494 gmx_fio_do_gmx_bool(fio, ir->bAdress);
1499 snew(ir->adress, 1);
1501 gmx_fio_do_int(fio, ir->adress->type);
1502 gmx_fio_do_real(fio, ir->adress->const_wf);
1503 gmx_fio_do_real(fio, ir->adress->ex_width);
1504 gmx_fio_do_real(fio, ir->adress->hy_width);
1505 gmx_fio_do_int(fio, ir->adress->icor);
1506 gmx_fio_do_int(fio, ir->adress->site);
1507 gmx_fio_do_rvec(fio, ir->adress->refs);
1508 gmx_fio_do_int(fio, ir->adress->n_tf_grps);
1509 gmx_fio_do_real(fio, ir->adress->ex_forcecap);
1510 gmx_fio_do_int(fio, ir->adress->n_energy_grps);
1511 gmx_fio_do_int(fio, ir->adress->do_hybridpairs);
1515 snew(ir->adress->tf_table_index, ir->adress->n_tf_grps);
1517 if (ir->adress->n_tf_grps > 0)
1519 gmx_fio_ndo_int(fio, ir->adress->tf_table_index, ir->adress->n_tf_grps);
1523 snew(ir->adress->group_explicit, ir->adress->n_energy_grps);
1525 if (ir->adress->n_energy_grps > 0)
1527 gmx_fio_ndo_int(fio, ir->adress->group_explicit, ir->adress->n_energy_grps);
1533 ir->bAdress = FALSE;
1537 if (file_version >= 48)
1541 if (file_version >= tpxv_PullCoordTypeGeom)
1543 gmx_fio_do_gmx_bool(fio, ir->bPull);
1547 gmx_fio_do_int(fio, ePullOld);
1548 ir->bPull = (ePullOld > 0);
1549 /* We removed the first ePull=ePullNo for the enum */
1558 do_pull(fio, ir->pull, bRead, file_version, ePullOld);
1566 /* Enforced rotation */
1567 if (file_version >= 74)
1569 gmx_fio_do_int(fio, ir->bRot);
1570 if (ir->bRot == TRUE)
1576 do_rot(fio, ir->rot, bRead);
1584 /* Interactive molecular dynamics */
1585 if (file_version >= tpxv_InteractiveMolecularDynamics)
1587 gmx_fio_do_int(fio, ir->bIMD);
1588 if (TRUE == ir->bIMD)
1594 do_imd(fio, ir->imd, bRead);
1599 /* We don't support IMD sessions for old .tpr files */
1604 gmx_fio_do_int(fio, ir->opts.ngtc);
1605 if (file_version >= 69)
1607 gmx_fio_do_int(fio, ir->opts.nhchainlength);
1611 ir->opts.nhchainlength = 1;
1613 gmx_fio_do_int(fio, ir->opts.ngacc);
1614 gmx_fio_do_int(fio, ir->opts.ngfrz);
1615 gmx_fio_do_int(fio, ir->opts.ngener);
1619 snew(ir->opts.nrdf, ir->opts.ngtc);
1620 snew(ir->opts.ref_t, ir->opts.ngtc);
1621 snew(ir->opts.annealing, ir->opts.ngtc);
1622 snew(ir->opts.anneal_npoints, ir->opts.ngtc);
1623 snew(ir->opts.anneal_time, ir->opts.ngtc);
1624 snew(ir->opts.anneal_temp, ir->opts.ngtc);
1625 snew(ir->opts.tau_t, ir->opts.ngtc);
1626 snew(ir->opts.nFreeze, ir->opts.ngfrz);
1627 snew(ir->opts.acc, ir->opts.ngacc);
1628 snew(ir->opts.egp_flags, ir->opts.ngener*ir->opts.ngener);
1630 if (ir->opts.ngtc > 0)
1632 if (bRead && file_version < 13)
1634 snew(tmp, ir->opts.ngtc);
1635 gmx_fio_ndo_int(fio, tmp, ir->opts.ngtc);
1636 for (i = 0; i < ir->opts.ngtc; i++)
1638 ir->opts.nrdf[i] = tmp[i];
1644 gmx_fio_ndo_real(fio, ir->opts.nrdf, ir->opts.ngtc);
1646 gmx_fio_ndo_real(fio, ir->opts.ref_t, ir->opts.ngtc);
1647 gmx_fio_ndo_real(fio, ir->opts.tau_t, ir->opts.ngtc);
1648 if (file_version < 33 && ir->eI == eiBD)
1650 for (i = 0; i < ir->opts.ngtc; i++)
1652 ir->opts.tau_t[i] = bd_temp;
1656 if (ir->opts.ngfrz > 0)
1658 gmx_fio_ndo_ivec(fio, ir->opts.nFreeze, ir->opts.ngfrz);
1660 if (ir->opts.ngacc > 0)
1662 gmx_fio_ndo_rvec(fio, ir->opts.acc, ir->opts.ngacc);
1664 if (file_version >= 12)
1666 gmx_fio_ndo_int(fio, ir->opts.egp_flags,
1667 ir->opts.ngener*ir->opts.ngener);
1670 if (bRead && file_version < 26)
1672 for (i = 0; i < ir->opts.ngtc; i++)
1676 ir->opts.annealing[i] = eannSINGLE;
1677 ir->opts.anneal_npoints[i] = 2;
1678 snew(ir->opts.anneal_time[i], 2);
1679 snew(ir->opts.anneal_temp[i], 2);
1680 /* calculate the starting/ending temperatures from reft, zerotemptime, and nsteps */
1681 finish_t = ir->init_t + ir->nsteps * ir->delta_t;
1682 init_temp = ir->opts.ref_t[i]*(1-ir->init_t/zerotemptime);
1683 finish_temp = ir->opts.ref_t[i]*(1-finish_t/zerotemptime);
1684 ir->opts.anneal_time[i][0] = ir->init_t;
1685 ir->opts.anneal_time[i][1] = finish_t;
1686 ir->opts.anneal_temp[i][0] = init_temp;
1687 ir->opts.anneal_temp[i][1] = finish_temp;
1691 ir->opts.annealing[i] = eannNO;
1692 ir->opts.anneal_npoints[i] = 0;
1698 /* file version 26 or later */
1699 /* First read the lists with annealing and npoints for each group */
1700 gmx_fio_ndo_int(fio, ir->opts.annealing, ir->opts.ngtc);
1701 gmx_fio_ndo_int(fio, ir->opts.anneal_npoints, ir->opts.ngtc);
1702 for (j = 0; j < (ir->opts.ngtc); j++)
1704 k = ir->opts.anneal_npoints[j];
1707 snew(ir->opts.anneal_time[j], k);
1708 snew(ir->opts.anneal_temp[j], k);
1710 gmx_fio_ndo_real(fio, ir->opts.anneal_time[j], k);
1711 gmx_fio_ndo_real(fio, ir->opts.anneal_temp[j], k);
1715 if (file_version >= 45)
1717 gmx_fio_do_int(fio, ir->nwall);
1718 gmx_fio_do_int(fio, ir->wall_type);
1719 if (file_version >= 50)
1721 gmx_fio_do_real(fio, ir->wall_r_linpot);
1725 ir->wall_r_linpot = -1;
1727 gmx_fio_do_int(fio, ir->wall_atomtype[0]);
1728 gmx_fio_do_int(fio, ir->wall_atomtype[1]);
1729 gmx_fio_do_real(fio, ir->wall_density[0]);
1730 gmx_fio_do_real(fio, ir->wall_density[1]);
1731 gmx_fio_do_real(fio, ir->wall_ewald_zfac);
1737 ir->wall_atomtype[0] = -1;
1738 ir->wall_atomtype[1] = -1;
1739 ir->wall_density[0] = 0;
1740 ir->wall_density[1] = 0;
1741 ir->wall_ewald_zfac = 3;
1743 /* Cosine stuff for electric fields */
1744 for (j = 0; (j < DIM); j++)
1746 gmx_fio_do_int(fio, ir->ex[j].n);
1747 gmx_fio_do_int(fio, ir->et[j].n);
1750 snew(ir->ex[j].a, ir->ex[j].n);
1751 snew(ir->ex[j].phi, ir->ex[j].n);
1752 snew(ir->et[j].a, ir->et[j].n);
1753 snew(ir->et[j].phi, ir->et[j].n);
1755 gmx_fio_ndo_real(fio, ir->ex[j].a, ir->ex[j].n);
1756 gmx_fio_ndo_real(fio, ir->ex[j].phi, ir->ex[j].n);
1757 gmx_fio_ndo_real(fio, ir->et[j].a, ir->et[j].n);
1758 gmx_fio_ndo_real(fio, ir->et[j].phi, ir->et[j].n);
1762 if (file_version >= tpxv_ComputationalElectrophysiology)
1764 gmx_fio_do_int(fio, ir->eSwapCoords);
1765 if (ir->eSwapCoords != eswapNO)
1771 do_swapcoords(fio, ir->swap, bRead);
1776 if (file_version >= 39)
1778 gmx_fio_do_gmx_bool(fio, ir->bQMMM);
1779 gmx_fio_do_int(fio, ir->QMMMscheme);
1780 gmx_fio_do_real(fio, ir->scalefactor);
1781 gmx_fio_do_int(fio, ir->opts.ngQM);
1784 snew(ir->opts.QMmethod, ir->opts.ngQM);
1785 snew(ir->opts.QMbasis, ir->opts.ngQM);
1786 snew(ir->opts.QMcharge, ir->opts.ngQM);
1787 snew(ir->opts.QMmult, ir->opts.ngQM);
1788 snew(ir->opts.bSH, ir->opts.ngQM);
1789 snew(ir->opts.CASorbitals, ir->opts.ngQM);
1790 snew(ir->opts.CASelectrons, ir->opts.ngQM);
1791 snew(ir->opts.SAon, ir->opts.ngQM);
1792 snew(ir->opts.SAoff, ir->opts.ngQM);
1793 snew(ir->opts.SAsteps, ir->opts.ngQM);
1794 snew(ir->opts.bOPT, ir->opts.ngQM);
1795 snew(ir->opts.bTS, ir->opts.ngQM);
1797 if (ir->opts.ngQM > 0)
1799 gmx_fio_ndo_int(fio, ir->opts.QMmethod, ir->opts.ngQM);
1800 gmx_fio_ndo_int(fio, ir->opts.QMbasis, ir->opts.ngQM);
1801 gmx_fio_ndo_int(fio, ir->opts.QMcharge, ir->opts.ngQM);
1802 gmx_fio_ndo_int(fio, ir->opts.QMmult, ir->opts.ngQM);
1803 gmx_fio_ndo_gmx_bool(fio, ir->opts.bSH, ir->opts.ngQM);
1804 gmx_fio_ndo_int(fio, ir->opts.CASorbitals, ir->opts.ngQM);
1805 gmx_fio_ndo_int(fio, ir->opts.CASelectrons, ir->opts.ngQM);
1806 gmx_fio_ndo_real(fio, ir->opts.SAon, ir->opts.ngQM);
1807 gmx_fio_ndo_real(fio, ir->opts.SAoff, ir->opts.ngQM);
1808 gmx_fio_ndo_int(fio, ir->opts.SAsteps, ir->opts.ngQM);
1809 gmx_fio_ndo_gmx_bool(fio, ir->opts.bOPT, ir->opts.ngQM);
1810 gmx_fio_ndo_gmx_bool(fio, ir->opts.bTS, ir->opts.ngQM);
1812 /* end of QMMM stuff */
1817 static void do_harm(t_fileio *fio, t_iparams *iparams)
1819 gmx_fio_do_real(fio, iparams->harmonic.rA);
1820 gmx_fio_do_real(fio, iparams->harmonic.krA);
1821 gmx_fio_do_real(fio, iparams->harmonic.rB);
1822 gmx_fio_do_real(fio, iparams->harmonic.krB);
1825 void do_iparams(t_fileio *fio, t_functype ftype, t_iparams *iparams,
1826 gmx_bool bRead, int file_version)
1839 do_harm(fio, iparams);
1840 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && bRead)
1842 /* Correct incorrect storage of parameters */
1843 iparams->pdihs.phiB = iparams->pdihs.phiA;
1844 iparams->pdihs.cpB = iparams->pdihs.cpA;
1848 gmx_fio_do_real(fio, iparams->harmonic.rA);
1849 gmx_fio_do_real(fio, iparams->harmonic.krA);
1851 case F_LINEAR_ANGLES:
1852 gmx_fio_do_real(fio, iparams->linangle.klinA);
1853 gmx_fio_do_real(fio, iparams->linangle.aA);
1854 gmx_fio_do_real(fio, iparams->linangle.klinB);
1855 gmx_fio_do_real(fio, iparams->linangle.aB);
1858 gmx_fio_do_real(fio, iparams->fene.bm);
1859 gmx_fio_do_real(fio, iparams->fene.kb);
1863 gmx_fio_do_real(fio, iparams->restraint.lowA);
1864 gmx_fio_do_real(fio, iparams->restraint.up1A);
1865 gmx_fio_do_real(fio, iparams->restraint.up2A);
1866 gmx_fio_do_real(fio, iparams->restraint.kA);
1867 gmx_fio_do_real(fio, iparams->restraint.lowB);
1868 gmx_fio_do_real(fio, iparams->restraint.up1B);
1869 gmx_fio_do_real(fio, iparams->restraint.up2B);
1870 gmx_fio_do_real(fio, iparams->restraint.kB);
1876 gmx_fio_do_real(fio, iparams->tab.kA);
1877 gmx_fio_do_int(fio, iparams->tab.table);
1878 gmx_fio_do_real(fio, iparams->tab.kB);
1880 case F_CROSS_BOND_BONDS:
1881 gmx_fio_do_real(fio, iparams->cross_bb.r1e);
1882 gmx_fio_do_real(fio, iparams->cross_bb.r2e);
1883 gmx_fio_do_real(fio, iparams->cross_bb.krr);
1885 case F_CROSS_BOND_ANGLES:
1886 gmx_fio_do_real(fio, iparams->cross_ba.r1e);
1887 gmx_fio_do_real(fio, iparams->cross_ba.r2e);
1888 gmx_fio_do_real(fio, iparams->cross_ba.r3e);
1889 gmx_fio_do_real(fio, iparams->cross_ba.krt);
1891 case F_UREY_BRADLEY:
1892 gmx_fio_do_real(fio, iparams->u_b.thetaA);
1893 gmx_fio_do_real(fio, iparams->u_b.kthetaA);
1894 gmx_fio_do_real(fio, iparams->u_b.r13A);
1895 gmx_fio_do_real(fio, iparams->u_b.kUBA);
1896 if (file_version >= 79)
1898 gmx_fio_do_real(fio, iparams->u_b.thetaB);
1899 gmx_fio_do_real(fio, iparams->u_b.kthetaB);
1900 gmx_fio_do_real(fio, iparams->u_b.r13B);
1901 gmx_fio_do_real(fio, iparams->u_b.kUBB);
1905 iparams->u_b.thetaB = iparams->u_b.thetaA;
1906 iparams->u_b.kthetaB = iparams->u_b.kthetaA;
1907 iparams->u_b.r13B = iparams->u_b.r13A;
1908 iparams->u_b.kUBB = iparams->u_b.kUBA;
1911 case F_QUARTIC_ANGLES:
1912 gmx_fio_do_real(fio, iparams->qangle.theta);
1913 gmx_fio_ndo_real(fio, iparams->qangle.c, 5);
1916 gmx_fio_do_real(fio, iparams->bham.a);
1917 gmx_fio_do_real(fio, iparams->bham.b);
1918 gmx_fio_do_real(fio, iparams->bham.c);
1921 gmx_fio_do_real(fio, iparams->morse.b0A);
1922 gmx_fio_do_real(fio, iparams->morse.cbA);
1923 gmx_fio_do_real(fio, iparams->morse.betaA);
1924 if (file_version >= 79)
1926 gmx_fio_do_real(fio, iparams->morse.b0B);
1927 gmx_fio_do_real(fio, iparams->morse.cbB);
1928 gmx_fio_do_real(fio, iparams->morse.betaB);
1932 iparams->morse.b0B = iparams->morse.b0A;
1933 iparams->morse.cbB = iparams->morse.cbA;
1934 iparams->morse.betaB = iparams->morse.betaA;
1938 gmx_fio_do_real(fio, iparams->cubic.b0);
1939 gmx_fio_do_real(fio, iparams->cubic.kb);
1940 gmx_fio_do_real(fio, iparams->cubic.kcub);
1944 case F_POLARIZATION:
1945 gmx_fio_do_real(fio, iparams->polarize.alpha);
1948 gmx_fio_do_real(fio, iparams->anharm_polarize.alpha);
1949 gmx_fio_do_real(fio, iparams->anharm_polarize.drcut);
1950 gmx_fio_do_real(fio, iparams->anharm_polarize.khyp);
1953 if (file_version < 31)
1955 gmx_fatal(FARGS, "Old tpr files with water_polarization not supported. Make a new.");
1957 gmx_fio_do_real(fio, iparams->wpol.al_x);
1958 gmx_fio_do_real(fio, iparams->wpol.al_y);
1959 gmx_fio_do_real(fio, iparams->wpol.al_z);
1960 gmx_fio_do_real(fio, iparams->wpol.rOH);
1961 gmx_fio_do_real(fio, iparams->wpol.rHH);
1962 gmx_fio_do_real(fio, iparams->wpol.rOD);
1965 gmx_fio_do_real(fio, iparams->thole.a);
1966 gmx_fio_do_real(fio, iparams->thole.alpha1);
1967 gmx_fio_do_real(fio, iparams->thole.alpha2);
1968 gmx_fio_do_real(fio, iparams->thole.rfac);
1971 gmx_fio_do_real(fio, iparams->lj.c6);
1972 gmx_fio_do_real(fio, iparams->lj.c12);
1975 gmx_fio_do_real(fio, iparams->lj14.c6A);
1976 gmx_fio_do_real(fio, iparams->lj14.c12A);
1977 gmx_fio_do_real(fio, iparams->lj14.c6B);
1978 gmx_fio_do_real(fio, iparams->lj14.c12B);
1981 gmx_fio_do_real(fio, iparams->ljc14.fqq);
1982 gmx_fio_do_real(fio, iparams->ljc14.qi);
1983 gmx_fio_do_real(fio, iparams->ljc14.qj);
1984 gmx_fio_do_real(fio, iparams->ljc14.c6);
1985 gmx_fio_do_real(fio, iparams->ljc14.c12);
1987 case F_LJC_PAIRS_NB:
1988 gmx_fio_do_real(fio, iparams->ljcnb.qi);
1989 gmx_fio_do_real(fio, iparams->ljcnb.qj);
1990 gmx_fio_do_real(fio, iparams->ljcnb.c6);
1991 gmx_fio_do_real(fio, iparams->ljcnb.c12);
1997 gmx_fio_do_real(fio, iparams->pdihs.phiA);
1998 gmx_fio_do_real(fio, iparams->pdihs.cpA);
1999 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && file_version < 42)
2001 /* Read the incorrectly stored multiplicity */
2002 gmx_fio_do_real(fio, iparams->harmonic.rB);
2003 gmx_fio_do_real(fio, iparams->harmonic.krB);
2004 iparams->pdihs.phiB = iparams->pdihs.phiA;
2005 iparams->pdihs.cpB = iparams->pdihs.cpA;
2009 gmx_fio_do_real(fio, iparams->pdihs.phiB);
2010 gmx_fio_do_real(fio, iparams->pdihs.cpB);
2011 gmx_fio_do_int(fio, iparams->pdihs.mult);
2015 gmx_fio_do_real(fio, iparams->pdihs.phiA);
2016 gmx_fio_do_real(fio, iparams->pdihs.cpA);
2019 gmx_fio_do_int(fio, iparams->disres.label);
2020 gmx_fio_do_int(fio, iparams->disres.type);
2021 gmx_fio_do_real(fio, iparams->disres.low);
2022 gmx_fio_do_real(fio, iparams->disres.up1);
2023 gmx_fio_do_real(fio, iparams->disres.up2);
2024 gmx_fio_do_real(fio, iparams->disres.kfac);
2027 gmx_fio_do_int(fio, iparams->orires.ex);
2028 gmx_fio_do_int(fio, iparams->orires.label);
2029 gmx_fio_do_int(fio, iparams->orires.power);
2030 gmx_fio_do_real(fio, iparams->orires.c);
2031 gmx_fio_do_real(fio, iparams->orires.obs);
2032 gmx_fio_do_real(fio, iparams->orires.kfac);
2035 if (file_version < 82)
2037 gmx_fio_do_int(fio, idum);
2038 gmx_fio_do_int(fio, idum);
2040 gmx_fio_do_real(fio, iparams->dihres.phiA);
2041 gmx_fio_do_real(fio, iparams->dihres.dphiA);
2042 gmx_fio_do_real(fio, iparams->dihres.kfacA);
2043 if (file_version >= 82)
2045 gmx_fio_do_real(fio, iparams->dihres.phiB);
2046 gmx_fio_do_real(fio, iparams->dihres.dphiB);
2047 gmx_fio_do_real(fio, iparams->dihres.kfacB);
2051 iparams->dihres.phiB = iparams->dihres.phiA;
2052 iparams->dihres.dphiB = iparams->dihres.dphiA;
2053 iparams->dihres.kfacB = iparams->dihres.kfacA;
2057 gmx_fio_do_rvec(fio, iparams->posres.pos0A);
2058 gmx_fio_do_rvec(fio, iparams->posres.fcA);
2059 if (bRead && file_version < 27)
2061 copy_rvec(iparams->posres.pos0A, iparams->posres.pos0B);
2062 copy_rvec(iparams->posres.fcA, iparams->posres.fcB);
2066 gmx_fio_do_rvec(fio, iparams->posres.pos0B);
2067 gmx_fio_do_rvec(fio, iparams->posres.fcB);
2071 gmx_fio_do_int(fio, iparams->fbposres.geom);
2072 gmx_fio_do_rvec(fio, iparams->fbposres.pos0);
2073 gmx_fio_do_real(fio, iparams->fbposres.r);
2074 gmx_fio_do_real(fio, iparams->fbposres.k);
2077 gmx_fio_ndo_real(fio, iparams->cbtdihs.cbtcA, NR_CBTDIHS);
2080 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcA, NR_RBDIHS);
2081 if (file_version >= 25)
2083 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcB, NR_RBDIHS);
2087 /* Fourier dihedrals are internally represented
2088 * as Ryckaert-Bellemans since those are faster to compute.
2090 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcA, NR_RBDIHS);
2091 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcB, NR_RBDIHS);
2095 gmx_fio_do_real(fio, iparams->constr.dA);
2096 gmx_fio_do_real(fio, iparams->constr.dB);
2099 gmx_fio_do_real(fio, iparams->settle.doh);
2100 gmx_fio_do_real(fio, iparams->settle.dhh);
2103 gmx_fio_do_real(fio, iparams->vsite.a);
2108 gmx_fio_do_real(fio, iparams->vsite.a);
2109 gmx_fio_do_real(fio, iparams->vsite.b);
2114 gmx_fio_do_real(fio, iparams->vsite.a);
2115 gmx_fio_do_real(fio, iparams->vsite.b);
2116 gmx_fio_do_real(fio, iparams->vsite.c);
2119 gmx_fio_do_int(fio, iparams->vsiten.n);
2120 gmx_fio_do_real(fio, iparams->vsiten.a);
2125 /* We got rid of some parameters in version 68 */
2126 if (bRead && file_version < 68)
2128 gmx_fio_do_real(fio, rdum);
2129 gmx_fio_do_real(fio, rdum);
2130 gmx_fio_do_real(fio, rdum);
2131 gmx_fio_do_real(fio, rdum);
2133 gmx_fio_do_real(fio, iparams->gb.sar);
2134 gmx_fio_do_real(fio, iparams->gb.st);
2135 gmx_fio_do_real(fio, iparams->gb.pi);
2136 gmx_fio_do_real(fio, iparams->gb.gbr);
2137 gmx_fio_do_real(fio, iparams->gb.bmlt);
2140 gmx_fio_do_int(fio, iparams->cmap.cmapA);
2141 gmx_fio_do_int(fio, iparams->cmap.cmapB);
2144 gmx_fatal(FARGS, "unknown function type %d (%s) in %s line %d",
2145 ftype, interaction_function[ftype].name, __FILE__, __LINE__);
2149 static void do_ilist(t_fileio *fio, t_ilist *ilist, gmx_bool bRead, int file_version)
2153 if (file_version < 44)
2155 for (i = 0; i < MAXNODES; i++)
2157 gmx_fio_do_int(fio, idum);
2160 gmx_fio_do_int(fio, ilist->nr);
2163 snew(ilist->iatoms, ilist->nr);
2165 gmx_fio_ndo_int(fio, ilist->iatoms, ilist->nr);
2168 static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
2169 gmx_bool bRead, int file_version)
2174 gmx_fio_do_int(fio, ffparams->atnr);
2175 if (file_version < 57)
2177 gmx_fio_do_int(fio, idum);
2179 gmx_fio_do_int(fio, ffparams->ntypes);
2182 fprintf(debug, "ffparams->atnr = %d, ntypes = %d\n",
2183 ffparams->atnr, ffparams->ntypes);
2187 snew(ffparams->functype, ffparams->ntypes);
2188 snew(ffparams->iparams, ffparams->ntypes);
2190 /* Read/write all the function types */
2191 gmx_fio_ndo_int(fio, ffparams->functype, ffparams->ntypes);
2194 pr_ivec(debug, 0, "functype", ffparams->functype, ffparams->ntypes, TRUE);
2197 if (file_version >= 66)
2199 gmx_fio_do_double(fio, ffparams->reppow);
2203 ffparams->reppow = 12.0;
2206 if (file_version >= 57)
2208 gmx_fio_do_real(fio, ffparams->fudgeQQ);
2211 /* Check whether all these function types are supported by the code.
2212 * In practice the code is backwards compatible, which means that the
2213 * numbering may have to be altered from old numbering to new numbering
2215 for (i = 0; (i < ffparams->ntypes); i++)
2219 /* Loop over file versions */
2220 for (k = 0; (k < NFTUPD); k++)
2222 /* Compare the read file_version to the update table */
2223 if ((file_version < ftupd[k].fvnr) &&
2224 (ffparams->functype[i] >= ftupd[k].ftype))
2226 ffparams->functype[i] += 1;
2229 fprintf(debug, "Incrementing function type %d to %d (due to %s)\n",
2230 i, ffparams->functype[i],
2231 interaction_function[ftupd[k].ftype].longname);
2238 do_iparams(fio, ffparams->functype[i], &ffparams->iparams[i], bRead,
2242 pr_iparams(debug, ffparams->functype[i], &ffparams->iparams[i]);
2247 static void add_settle_atoms(t_ilist *ilist)
2251 /* Settle used to only store the first atom: add the other two */
2252 srenew(ilist->iatoms, 2*ilist->nr);
2253 for (i = ilist->nr/2-1; i >= 0; i--)
2255 ilist->iatoms[4*i+0] = ilist->iatoms[2*i+0];
2256 ilist->iatoms[4*i+1] = ilist->iatoms[2*i+1];
2257 ilist->iatoms[4*i+2] = ilist->iatoms[2*i+1] + 1;
2258 ilist->iatoms[4*i+3] = ilist->iatoms[2*i+1] + 2;
2260 ilist->nr = 2*ilist->nr;
2263 static void do_ilists(t_fileio *fio, t_ilist *ilist, gmx_bool bRead,
2270 for (j = 0; (j < F_NRE); j++)
2275 for (k = 0; k < NFTUPD; k++)
2277 if ((file_version < ftupd[k].fvnr) && (j == ftupd[k].ftype))
2286 ilist[j].iatoms = NULL;
2290 do_ilist(fio, &ilist[j], bRead, file_version);
2291 if (file_version < 78 && j == F_SETTLE && ilist[j].nr > 0)
2293 add_settle_atoms(&ilist[j]);
2297 if (bRead && gmx_debug_at)
2298 pr_ilist(debug,0,interaction_function[j].longname,
2299 functype,&ilist[j],TRUE);
2304 static void do_idef(t_fileio *fio, gmx_ffparams_t *ffparams, gmx_moltype_t *molt,
2305 gmx_bool bRead, int file_version)
2307 do_ffparams(fio, ffparams, bRead, file_version);
2309 if (file_version >= 54)
2311 gmx_fio_do_real(fio, ffparams->fudgeQQ);
2314 do_ilists(fio, molt->ilist, bRead, file_version);
2317 static void do_block(t_fileio *fio, t_block *block, gmx_bool bRead, int file_version)
2319 int i, idum, dum_nra, *dum_a;
2321 if (file_version < 44)
2323 for (i = 0; i < MAXNODES; i++)
2325 gmx_fio_do_int(fio, idum);
2328 gmx_fio_do_int(fio, block->nr);
2329 if (file_version < 51)
2331 gmx_fio_do_int(fio, dum_nra);
2335 if ((block->nalloc_index > 0) && (NULL != block->index))
2337 sfree(block->index);
2339 block->nalloc_index = block->nr+1;
2340 snew(block->index, block->nalloc_index);
2342 gmx_fio_ndo_int(fio, block->index, block->nr+1);
2344 if (file_version < 51 && dum_nra > 0)
2346 snew(dum_a, dum_nra);
2347 gmx_fio_ndo_int(fio, dum_a, dum_nra);
2352 static void do_blocka(t_fileio *fio, t_blocka *block, gmx_bool bRead,
2357 if (file_version < 44)
2359 for (i = 0; i < MAXNODES; i++)
2361 gmx_fio_do_int(fio, idum);
2364 gmx_fio_do_int(fio, block->nr);
2365 gmx_fio_do_int(fio, block->nra);
2368 block->nalloc_index = block->nr+1;
2369 snew(block->index, block->nalloc_index);
2370 block->nalloc_a = block->nra;
2371 snew(block->a, block->nalloc_a);
2373 gmx_fio_ndo_int(fio, block->index, block->nr+1);
2374 gmx_fio_ndo_int(fio, block->a, block->nra);
2377 /* This is a primitive routine to make it possible to translate atomic numbers
2378 * to element names when reading TPR files, without making the Gromacs library
2379 * directory a dependency on mdrun (which is the case if we need elements.dat).
2382 atomicnumber_to_element(int atomicnumber)
2386 /* This does not have to be complete, so we only include elements likely
2387 * to occur in PDB files.
2389 switch (atomicnumber)
2391 case 1: p = "H"; break;
2392 case 5: p = "B"; break;
2393 case 6: p = "C"; break;
2394 case 7: p = "N"; break;
2395 case 8: p = "O"; break;
2396 case 9: p = "F"; break;
2397 case 11: p = "Na"; break;
2398 case 12: p = "Mg"; break;
2399 case 15: p = "P"; break;
2400 case 16: p = "S"; break;
2401 case 17: p = "Cl"; break;
2402 case 18: p = "Ar"; break;
2403 case 19: p = "K"; break;
2404 case 20: p = "Ca"; break;
2405 case 25: p = "Mn"; break;
2406 case 26: p = "Fe"; break;
2407 case 28: p = "Ni"; break;
2408 case 29: p = "Cu"; break;
2409 case 30: p = "Zn"; break;
2410 case 35: p = "Br"; break;
2411 case 47: p = "Ag"; break;
2412 default: p = ""; break;
2418 static void do_atom(t_fileio *fio, t_atom *atom, int ngrp, gmx_bool bRead,
2419 int file_version, gmx_groups_t *groups, int atnr)
2423 gmx_fio_do_real(fio, atom->m);
2424 gmx_fio_do_real(fio, atom->q);
2425 gmx_fio_do_real(fio, atom->mB);
2426 gmx_fio_do_real(fio, atom->qB);
2427 gmx_fio_do_ushort(fio, atom->type);
2428 gmx_fio_do_ushort(fio, atom->typeB);
2429 gmx_fio_do_int(fio, atom->ptype);
2430 gmx_fio_do_int(fio, atom->resind);
2431 if (file_version >= 52)
2433 gmx_fio_do_int(fio, atom->atomnumber);
2436 /* Set element string from atomic number if present.
2437 * This routine returns an empty string if the name is not found.
2439 std::strncpy(atom->elem, atomicnumber_to_element(atom->atomnumber), 4);
2440 /* avoid warnings about potentially unterminated string */
2441 atom->elem[3] = '\0';
2446 atom->atomnumber = NOTSET;
2448 if (file_version < 23)
2452 else if (file_version < 39)
2461 if (file_version < 57)
2463 unsigned char uchar[egcNR];
2464 gmx_fio_ndo_uchar(fio, uchar, myngrp);
2465 for (i = myngrp; (i < ngrp); i++)
2469 /* Copy the old data format to the groups struct */
2470 for (i = 0; i < ngrp; i++)
2472 groups->grpnr[i][atnr] = uchar[i];
2477 static void do_grps(t_fileio *fio, int ngrp, t_grps grps[], gmx_bool bRead,
2482 if (file_version < 23)
2486 else if (file_version < 39)
2495 for (j = 0; (j < ngrp); j++)
2499 gmx_fio_do_int(fio, grps[j].nr);
2502 snew(grps[j].nm_ind, grps[j].nr);
2504 gmx_fio_ndo_int(fio, grps[j].nm_ind, grps[j].nr);
2509 snew(grps[j].nm_ind, grps[j].nr);
2514 static void do_symstr(t_fileio *fio, char ***nm, gmx_bool bRead, t_symtab *symtab)
2520 gmx_fio_do_int(fio, ls);
2521 *nm = get_symtab_handle(symtab, ls);
2525 ls = lookup_symtab(symtab, *nm);
2526 gmx_fio_do_int(fio, ls);
2530 static void do_strstr(t_fileio *fio, int nstr, char ***nm, gmx_bool bRead,
2535 for (j = 0; (j < nstr); j++)
2537 do_symstr(fio, &(nm[j]), bRead, symtab);
2541 static void do_resinfo(t_fileio *fio, int n, t_resinfo *ri, gmx_bool bRead,
2542 t_symtab *symtab, int file_version)
2546 for (j = 0; (j < n); j++)
2548 do_symstr(fio, &(ri[j].name), bRead, symtab);
2549 if (file_version >= 63)
2551 gmx_fio_do_int(fio, ri[j].nr);
2552 gmx_fio_do_uchar(fio, ri[j].ic);
2562 static void do_atoms(t_fileio *fio, t_atoms *atoms, gmx_bool bRead, t_symtab *symtab,
2564 gmx_groups_t *groups)
2568 gmx_fio_do_int(fio, atoms->nr);
2569 gmx_fio_do_int(fio, atoms->nres);
2570 if (file_version < 57)
2572 gmx_fio_do_int(fio, groups->ngrpname);
2573 for (i = 0; i < egcNR; i++)
2575 groups->ngrpnr[i] = atoms->nr;
2576 snew(groups->grpnr[i], groups->ngrpnr[i]);
2581 snew(atoms->atom, atoms->nr);
2582 snew(atoms->atomname, atoms->nr);
2583 snew(atoms->atomtype, atoms->nr);
2584 snew(atoms->atomtypeB, atoms->nr);
2585 snew(atoms->resinfo, atoms->nres);
2586 if (file_version < 57)
2588 snew(groups->grpname, groups->ngrpname);
2590 atoms->pdbinfo = NULL;
2592 for (i = 0; (i < atoms->nr); i++)
2594 do_atom(fio, &atoms->atom[i], egcNR, bRead, file_version, groups, i);
2596 do_strstr(fio, atoms->nr, atoms->atomname, bRead, symtab);
2597 if (bRead && (file_version <= 20))
2599 for (i = 0; i < atoms->nr; i++)
2601 atoms->atomtype[i] = put_symtab(symtab, "?");
2602 atoms->atomtypeB[i] = put_symtab(symtab, "?");
2607 do_strstr(fio, atoms->nr, atoms->atomtype, bRead, symtab);
2608 do_strstr(fio, atoms->nr, atoms->atomtypeB, bRead, symtab);
2610 do_resinfo(fio, atoms->nres, atoms->resinfo, bRead, symtab, file_version);
2612 if (file_version < 57)
2614 do_strstr(fio, groups->ngrpname, groups->grpname, bRead, symtab);
2616 do_grps(fio, egcNR, groups->grps, bRead, file_version);
2620 static void do_groups(t_fileio *fio, gmx_groups_t *groups,
2621 gmx_bool bRead, t_symtab *symtab,
2626 do_grps(fio, egcNR, groups->grps, bRead, file_version);
2627 gmx_fio_do_int(fio, groups->ngrpname);
2630 snew(groups->grpname, groups->ngrpname);
2632 do_strstr(fio, groups->ngrpname, groups->grpname, bRead, symtab);
2633 for (g = 0; g < egcNR; g++)
2635 gmx_fio_do_int(fio, groups->ngrpnr[g]);
2636 if (groups->ngrpnr[g] == 0)
2640 groups->grpnr[g] = NULL;
2647 snew(groups->grpnr[g], groups->ngrpnr[g]);
2649 gmx_fio_ndo_uchar(fio, groups->grpnr[g], groups->ngrpnr[g]);
2654 static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes, gmx_bool bRead,
2659 if (file_version > 25)
2661 gmx_fio_do_int(fio, atomtypes->nr);
2665 snew(atomtypes->radius, j);
2666 snew(atomtypes->vol, j);
2667 snew(atomtypes->surftens, j);
2668 snew(atomtypes->atomnumber, j);
2669 snew(atomtypes->gb_radius, j);
2670 snew(atomtypes->S_hct, j);
2672 gmx_fio_ndo_real(fio, atomtypes->radius, j);
2673 gmx_fio_ndo_real(fio, atomtypes->vol, j);
2674 gmx_fio_ndo_real(fio, atomtypes->surftens, j);
2675 if (file_version >= 40)
2677 gmx_fio_ndo_int(fio, atomtypes->atomnumber, j);
2679 if (file_version >= 60)
2681 gmx_fio_ndo_real(fio, atomtypes->gb_radius, j);
2682 gmx_fio_ndo_real(fio, atomtypes->S_hct, j);
2687 /* File versions prior to 26 cannot do GBSA,
2688 * so they dont use this structure
2691 atomtypes->radius = NULL;
2692 atomtypes->vol = NULL;
2693 atomtypes->surftens = NULL;
2694 atomtypes->atomnumber = NULL;
2695 atomtypes->gb_radius = NULL;
2696 atomtypes->S_hct = NULL;
2700 static void do_symtab(t_fileio *fio, t_symtab *symtab, gmx_bool bRead)
2706 gmx_fio_do_int(fio, symtab->nr);
2710 snew(symtab->symbuf, 1);
2711 symbuf = symtab->symbuf;
2712 symbuf->bufsize = nr;
2713 snew(symbuf->buf, nr);
2714 for (i = 0; (i < nr); i++)
2716 gmx_fio_do_string(fio, buf);
2717 symbuf->buf[i] = gmx_strdup(buf);
2722 symbuf = symtab->symbuf;
2723 while (symbuf != NULL)
2725 for (i = 0; (i < symbuf->bufsize) && (i < nr); i++)
2727 gmx_fio_do_string(fio, symbuf->buf[i]);
2730 symbuf = symbuf->next;
2734 gmx_fatal(FARGS, "nr of symtab strings left: %d", nr);
2739 static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
2741 int i, j, ngrid, gs, nelem;
2743 gmx_fio_do_int(fio, cmap_grid->ngrid);
2744 gmx_fio_do_int(fio, cmap_grid->grid_spacing);
2746 ngrid = cmap_grid->ngrid;
2747 gs = cmap_grid->grid_spacing;
2752 snew(cmap_grid->cmapdata, ngrid);
2754 for (i = 0; i < cmap_grid->ngrid; i++)
2756 snew(cmap_grid->cmapdata[i].cmap, 4*nelem);
2760 for (i = 0; i < cmap_grid->ngrid; i++)
2762 for (j = 0; j < nelem; j++)
2764 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4]);
2765 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+1]);
2766 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+2]);
2767 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+3]);
2773 static void do_moltype(t_fileio *fio, gmx_moltype_t *molt, gmx_bool bRead,
2774 t_symtab *symtab, int file_version,
2775 gmx_groups_t *groups)
2777 if (file_version >= 57)
2779 do_symstr(fio, &(molt->name), bRead, symtab);
2782 do_atoms(fio, &molt->atoms, bRead, symtab, file_version, groups);
2784 if (bRead && gmx_debug_at)
2786 pr_atoms(debug, 0, "atoms", &molt->atoms, TRUE);
2789 if (file_version >= 57)
2791 do_ilists(fio, molt->ilist, bRead, file_version);
2793 do_block(fio, &molt->cgs, bRead, file_version);
2794 if (bRead && gmx_debug_at)
2796 pr_block(debug, 0, "cgs", &molt->cgs, TRUE);
2800 /* This used to be in the atoms struct */
2801 do_blocka(fio, &molt->excls, bRead, file_version);
2804 static void do_molblock(t_fileio *fio, gmx_molblock_t *molb, gmx_bool bRead)
2806 gmx_fio_do_int(fio, molb->type);
2807 gmx_fio_do_int(fio, molb->nmol);
2808 gmx_fio_do_int(fio, molb->natoms_mol);
2809 /* Position restraint coordinates */
2810 gmx_fio_do_int(fio, molb->nposres_xA);
2811 if (molb->nposres_xA > 0)
2815 snew(molb->posres_xA, molb->nposres_xA);
2817 gmx_fio_ndo_rvec(fio, molb->posres_xA, molb->nposres_xA);
2819 gmx_fio_do_int(fio, molb->nposres_xB);
2820 if (molb->nposres_xB > 0)
2824 snew(molb->posres_xB, molb->nposres_xB);
2826 gmx_fio_ndo_rvec(fio, molb->posres_xB, molb->nposres_xB);
2831 static t_block mtop_mols(gmx_mtop_t *mtop)
2837 for (mb = 0; mb < mtop->nmolblock; mb++)
2839 mols.nr += mtop->molblock[mb].nmol;
2841 mols.nalloc_index = mols.nr + 1;
2842 snew(mols.index, mols.nalloc_index);
2847 for (mb = 0; mb < mtop->nmolblock; mb++)
2849 for (mol = 0; mol < mtop->molblock[mb].nmol; mol++)
2851 a += mtop->molblock[mb].natoms_mol;
2860 static void add_posres_molblock(gmx_mtop_t *mtop)
2865 gmx_molblock_t *molb;
2868 /* posres reference positions are stored in ip->posres (if present) and
2869 in ip->fbposres (if present). If normal and flat-bottomed posres are present,
2870 posres.pos0A are identical to fbposres.pos0. */
2871 il = &mtop->moltype[0].ilist[F_POSRES];
2872 ilfb = &mtop->moltype[0].ilist[F_FBPOSRES];
2873 if (il->nr == 0 && ilfb->nr == 0)
2879 for (i = 0; i < il->nr; i += 2)
2881 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2882 am = std::max(am, il->iatoms[i+1]);
2883 if (ip->posres.pos0B[XX] != ip->posres.pos0A[XX] ||
2884 ip->posres.pos0B[YY] != ip->posres.pos0A[YY] ||
2885 ip->posres.pos0B[ZZ] != ip->posres.pos0A[ZZ])
2890 /* This loop is required if we have only flat-bottomed posres:
2892 - bFE == FALSE (no B-state for flat-bottomed posres) */
2895 for (i = 0; i < ilfb->nr; i += 2)
2897 am = std::max(am, ilfb->iatoms[i+1]);
2900 /* Make the posres coordinate block end at a molecule end */
2902 while (am >= mtop->mols.index[mol+1])
2906 molb = &mtop->molblock[0];
2907 molb->nposres_xA = mtop->mols.index[mol+1];
2908 snew(molb->posres_xA, molb->nposres_xA);
2911 molb->nposres_xB = molb->nposres_xA;
2912 snew(molb->posres_xB, molb->nposres_xB);
2916 molb->nposres_xB = 0;
2918 for (i = 0; i < il->nr; i += 2)
2920 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2921 a = il->iatoms[i+1];
2922 molb->posres_xA[a][XX] = ip->posres.pos0A[XX];
2923 molb->posres_xA[a][YY] = ip->posres.pos0A[YY];
2924 molb->posres_xA[a][ZZ] = ip->posres.pos0A[ZZ];
2927 molb->posres_xB[a][XX] = ip->posres.pos0B[XX];
2928 molb->posres_xB[a][YY] = ip->posres.pos0B[YY];
2929 molb->posres_xB[a][ZZ] = ip->posres.pos0B[ZZ];
2934 /* If only flat-bottomed posres are present, take reference pos from them.
2935 Here: bFE == FALSE */
2936 for (i = 0; i < ilfb->nr; i += 2)
2938 ip = &mtop->ffparams.iparams[ilfb->iatoms[i]];
2939 a = ilfb->iatoms[i+1];
2940 molb->posres_xA[a][XX] = ip->fbposres.pos0[XX];
2941 molb->posres_xA[a][YY] = ip->fbposres.pos0[YY];
2942 molb->posres_xA[a][ZZ] = ip->fbposres.pos0[ZZ];
2947 static void set_disres_npair(gmx_mtop_t *mtop)
2950 gmx_mtop_ilistloop_t iloop;
2951 t_ilist *ilist, *il;
2955 ip = mtop->ffparams.iparams;
2957 iloop = gmx_mtop_ilistloop_init(mtop);
2958 while (gmx_mtop_ilistloop_next(iloop, &ilist, &nmol))
2960 il = &ilist[F_DISRES];
2966 for (i = 0; i < il->nr; i += 3)
2969 if (i+3 == il->nr || ip[a[i]].disres.label != ip[a[i+3]].disres.label)
2971 ip[a[i]].disres.npair = npair;
2979 static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop, gmx_bool bRead,
2989 do_symtab(fio, &(mtop->symtab), bRead);
2992 pr_symtab(debug, 0, "symtab", &mtop->symtab);
2995 do_symstr(fio, &(mtop->name), bRead, &(mtop->symtab));
2997 if (file_version >= 57)
2999 do_ffparams(fio, &mtop->ffparams, bRead, file_version);
3001 gmx_fio_do_int(fio, mtop->nmoltype);
3009 snew(mtop->moltype, mtop->nmoltype);
3010 if (file_version < 57)
3012 mtop->moltype[0].name = mtop->name;
3015 for (mt = 0; mt < mtop->nmoltype; mt++)
3017 do_moltype(fio, &mtop->moltype[mt], bRead, &mtop->symtab, file_version,
3021 if (file_version >= 57)
3023 gmx_fio_do_int(fio, mtop->nmolblock);
3027 mtop->nmolblock = 1;
3031 snew(mtop->molblock, mtop->nmolblock);
3033 if (file_version >= 57)
3035 for (mb = 0; mb < mtop->nmolblock; mb++)
3037 do_molblock(fio, &mtop->molblock[mb], bRead);
3039 gmx_fio_do_int(fio, mtop->natoms);
3043 mtop->molblock[0].type = 0;
3044 mtop->molblock[0].nmol = 1;
3045 mtop->molblock[0].natoms_mol = mtop->moltype[0].atoms.nr;
3046 mtop->molblock[0].nposres_xA = 0;
3047 mtop->molblock[0].nposres_xB = 0;
3050 if (file_version >= tpxv_IntermolecularBondeds)
3052 gmx_fio_do_gmx_bool(fio, mtop->bIntermolecularInteractions);
3053 if (mtop->bIntermolecularInteractions)
3057 snew(mtop->intermolecular_ilist, F_NRE);
3059 do_ilists(fio, mtop->intermolecular_ilist, bRead, file_version);
3064 mtop->bIntermolecularInteractions = FALSE;
3067 do_atomtypes (fio, &(mtop->atomtypes), bRead, file_version);
3070 pr_atomtypes(debug, 0, "atomtypes", &mtop->atomtypes, TRUE);
3073 if (file_version < 57)
3075 /* Debug statements are inside do_idef */
3076 do_idef (fio, &mtop->ffparams, &mtop->moltype[0], bRead, file_version);
3077 mtop->natoms = mtop->moltype[0].atoms.nr;
3080 if (file_version >= 65)
3082 do_cmap(fio, &mtop->ffparams.cmap_grid, bRead);
3086 mtop->ffparams.cmap_grid.ngrid = 0;
3087 mtop->ffparams.cmap_grid.grid_spacing = 0;
3088 mtop->ffparams.cmap_grid.cmapdata = NULL;
3091 if (file_version >= 57)
3093 do_groups(fio, &mtop->groups, bRead, &(mtop->symtab), file_version);
3096 if (file_version < 57)
3098 do_block(fio, &mtop->moltype[0].cgs, bRead, file_version);
3099 if (bRead && gmx_debug_at)
3101 pr_block(debug, 0, "cgs", &mtop->moltype[0].cgs, TRUE);
3103 do_block(fio, &mtop->mols, bRead, file_version);
3104 /* Add the posres coordinates to the molblock */
3105 add_posres_molblock(mtop);
3109 if (file_version >= 57)
3111 done_block(&mtop->mols);
3112 mtop->mols = mtop_mols(mtop);
3116 pr_block(debug, 0, "mols", &mtop->mols, TRUE);
3120 if (file_version < 51)
3122 /* Here used to be the shake blocks */
3123 do_blocka(fio, &dumb, bRead, file_version);
3136 close_symtab(&(mtop->symtab));
3140 /* If TopOnlyOK is TRUE then we can read even future versions
3141 * of tpx files, provided the file_generation hasn't changed.
3142 * If it is FALSE, we need the inputrecord too, and bail out
3143 * if the file is newer than the program.
3145 * The version and generation if the topology (see top of this file)
3146 * are returned in the two last arguments.
3148 * If possible, we will read the inputrec even when TopOnlyOK is TRUE.
3150 static void do_tpxheader(t_fileio *fio, gmx_bool bRead, t_tpxheader *tpx,
3151 gmx_bool TopOnlyOK, int *file_version,
3152 int *file_generation)
3155 char file_tag[STRLEN];
3162 /* XDR binary topology file */
3163 precision = sizeof(real);
3166 gmx_fio_do_string(fio, buf);
3167 if (std::strncmp(buf, "VERSION", 7))
3169 gmx_fatal(FARGS, "Can not read file %s,\n"
3170 " this file is from a GROMACS version which is older than 2.0\n"
3171 " Make a new one with grompp or use a gro or pdb file, if possible",
3172 gmx_fio_getname(fio));
3174 gmx_fio_do_int(fio, precision);
3175 bDouble = (precision == sizeof(double));
3176 if ((precision != sizeof(float)) && !bDouble)
3178 gmx_fatal(FARGS, "Unknown precision in file %s: real is %d bytes "
3179 "instead of %d or %d",
3180 gmx_fio_getname(fio), precision, sizeof(float), sizeof(double));
3182 gmx_fio_setprecision(fio, bDouble);
3183 fprintf(stderr, "Reading file %s, %s (%s precision)\n",
3184 gmx_fio_getname(fio), buf, bDouble ? "double" : "single");
3188 gmx_fio_write_string(fio, GromacsVersion());
3189 bDouble = (precision == sizeof(double));
3190 gmx_fio_setprecision(fio, bDouble);
3191 gmx_fio_do_int(fio, precision);
3193 sprintf(file_tag, "%s", tpx_tag);
3194 fgen = tpx_generation;
3197 /* Check versions! */
3198 gmx_fio_do_int(fio, fver);
3200 /* This is for backward compatibility with development versions 77-79
3201 * where the tag was, mistakenly, placed before the generation,
3202 * which would cause a segv instead of a proper error message
3203 * when reading the topology only from tpx with <77 code.
3205 if (fver >= 77 && fver <= 79)
3207 gmx_fio_do_string(fio, file_tag);
3212 gmx_fio_do_int(fio, fgen);
3221 gmx_fio_do_string(fio, file_tag);
3227 /* Versions before 77 don't have the tag, set it to release */
3228 sprintf(file_tag, "%s", TPX_TAG_RELEASE);
3231 if (std::strcmp(file_tag, tpx_tag) != 0)
3233 fprintf(stderr, "Note: file tpx tag '%s', software tpx tag '%s'\n",
3236 /* We only support reading tpx files with the same tag as the code
3237 * or tpx files with the release tag and with lower version number.
3239 if (std::strcmp(file_tag, TPX_TAG_RELEASE) != 0 && fver < tpx_version)
3241 gmx_fatal(FARGS, "tpx tag/version mismatch: reading tpx file (%s) version %d, tag '%s' with program for tpx version %d, tag '%s'",
3242 gmx_fio_getname(fio), fver, file_tag,
3243 tpx_version, tpx_tag);
3248 if (file_version != NULL)
3250 *file_version = fver;
3252 if (file_generation != NULL)
3254 *file_generation = fgen;
3258 if ((fver <= tpx_incompatible_version) ||
3259 ((fver > tpx_version) && !TopOnlyOK) ||
3260 (fgen > tpx_generation) ||
3261 tpx_version == 80) /*80 was used by both 5.0-dev and 4.6-dev*/
3263 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program",
3264 gmx_fio_getname(fio), fver, tpx_version);
3267 gmx_fio_do_int(fio, tpx->natoms);
3270 gmx_fio_do_int(fio, tpx->ngtc);
3278 gmx_fio_do_int(fio, idum);
3279 gmx_fio_do_real(fio, rdum);
3281 /*a better decision will eventually (5.0 or later) need to be made
3282 on how to treat the alchemical state of the system, which can now
3283 vary through a simulation, and cannot be completely described
3284 though a single lambda variable, or even a single state
3285 index. Eventually, should probably be a vector. MRS*/
3288 gmx_fio_do_int(fio, tpx->fep_state);
3290 gmx_fio_do_real(fio, tpx->lambda);
3291 gmx_fio_do_int(fio, tpx->bIr);
3292 gmx_fio_do_int(fio, tpx->bTop);
3293 gmx_fio_do_int(fio, tpx->bX);
3294 gmx_fio_do_int(fio, tpx->bV);
3295 gmx_fio_do_int(fio, tpx->bF);
3296 gmx_fio_do_int(fio, tpx->bBox);
3298 if ((fgen > tpx_generation))
3300 /* This can only happen if TopOnlyOK=TRUE */
3305 static int do_tpx(t_fileio *fio, gmx_bool bRead,
3306 t_inputrec *ir, t_state *state, rvec *f, gmx_mtop_t *mtop,
3307 gmx_bool bXVallocated)
3313 int file_version, file_generation;
3316 gmx_bool bPeriodicMols;
3320 tpx.natoms = state->natoms;
3321 tpx.ngtc = state->ngtc; /* need to add nnhpres here? */
3322 tpx.fep_state = state->fep_state;
3323 tpx.lambda = state->lambda[efptFEP];
3324 tpx.bIr = (ir != NULL);
3325 tpx.bTop = (mtop != NULL);
3326 tpx.bX = (state->x != NULL);
3327 tpx.bV = (state->v != NULL);
3328 tpx.bF = (f != NULL);
3332 TopOnlyOK = (ir == NULL);
3334 do_tpxheader(fio, bRead, &tpx, TopOnlyOK, &file_version, &file_generation);
3339 /* state->lambda = tpx.lambda;*/ /*remove this eventually? */
3340 /* The init_state calls initialize the Nose-Hoover xi integrals to zero */
3345 init_state(state, 0, tpx.ngtc, 0, 0, 0); /* nose-hoover chains */ /* eventually, need to add nnhpres here? */
3346 state->natoms = tpx.natoms;
3347 state->nalloc = tpx.natoms;
3353 init_state(state, tpx.natoms, tpx.ngtc, 0, 0, 0); /* nose-hoover chains */
3357 #define do_test(fio, b, p) if (bRead && (p != NULL) && !b) gmx_fatal(FARGS, "No %s in %s",#p, gmx_fio_getname(fio))
3359 do_test(fio, tpx.bBox, state->box);
3362 gmx_fio_ndo_rvec(fio, state->box, DIM);
3363 if (file_version >= 51)
3365 gmx_fio_ndo_rvec(fio, state->box_rel, DIM);
3369 /* We initialize box_rel after reading the inputrec */
3370 clear_mat(state->box_rel);
3372 if (file_version >= 28)
3374 gmx_fio_ndo_rvec(fio, state->boxv, DIM);
3375 if (file_version < 56)
3378 gmx_fio_ndo_rvec(fio, mdum, DIM);
3383 if (state->ngtc > 0 && file_version >= 28)
3386 /*ndo_double(state->nosehoover_xi,state->ngtc,bDum);*/
3387 /*ndo_double(state->nosehoover_vxi,state->ngtc,bDum);*/
3388 /*ndo_double(state->therm_integral,state->ngtc,bDum);*/
3389 snew(dumv, state->ngtc);
3390 if (file_version < 69)
3392 gmx_fio_ndo_real(fio, dumv, state->ngtc);
3394 /* These used to be the Berendsen tcoupl_lambda's */
3395 gmx_fio_ndo_real(fio, dumv, state->ngtc);
3399 /* Prior to tpx version 26, the inputrec was here.
3400 * I moved it to enable partial forward-compatibility
3401 * for analysis/viewer programs.
3403 if (file_version < 26)
3405 do_test(fio, tpx.bIr, ir);
3410 do_inputrec(fio, ir, bRead, file_version,
3411 mtop ? &mtop->ffparams.fudgeQQ : NULL);
3414 pr_inputrec(debug, 0, "inputrec", ir, FALSE);
3419 do_inputrec(fio, &dum_ir, bRead, file_version,
3420 mtop ? &mtop->ffparams.fudgeQQ : NULL);
3423 pr_inputrec(debug, 0, "inputrec", &dum_ir, FALSE);
3425 done_inputrec(&dum_ir);
3431 do_test(fio, tpx.bTop, mtop);
3436 do_mtop(fio, mtop, bRead, file_version);
3440 do_mtop(fio, &dum_top, bRead, file_version);
3441 done_mtop(&dum_top, TRUE);
3444 do_test(fio, tpx.bX, state->x);
3449 state->flags |= (1<<estX);
3451 gmx_fio_ndo_rvec(fio, state->x, state->natoms);
3454 do_test(fio, tpx.bV, state->v);
3459 state->flags |= (1<<estV);
3461 gmx_fio_ndo_rvec(fio, state->v, state->natoms);
3464 do_test(fio, tpx.bF, f);
3467 gmx_fio_ndo_rvec(fio, f, state->natoms);
3470 /* Starting with tpx version 26, we have the inputrec
3471 * at the end of the file, so we can ignore it
3472 * if the file is never than the software (but still the
3473 * same generation - see comments at the top of this file.
3478 bPeriodicMols = FALSE;
3479 if (file_version >= 26)
3481 do_test(fio, tpx.bIr, ir);
3484 if (file_version >= 53)
3486 /* Removed the pbc info from do_inputrec, since we always want it */
3490 bPeriodicMols = ir->bPeriodicMols;
3492 gmx_fio_do_int(fio, ePBC);
3493 gmx_fio_do_gmx_bool(fio, bPeriodicMols);
3495 if (file_generation <= tpx_generation && ir)
3497 do_inputrec(fio, ir, bRead, file_version, mtop ? &mtop->ffparams.fudgeQQ : NULL);
3500 pr_inputrec(debug, 0, "inputrec", ir, FALSE);
3502 if (file_version < 51)
3504 set_box_rel(ir, state);
3506 if (file_version < 53)
3509 bPeriodicMols = ir->bPeriodicMols;
3512 if (bRead && ir && file_version >= 53)
3514 /* We need to do this after do_inputrec, since that initializes ir */
3516 ir->bPeriodicMols = bPeriodicMols;
3525 if (state->ngtc == 0)
3527 /* Reading old version without tcoupl state data: set it */
3528 init_gtc_state(state, ir->opts.ngtc, 0, ir->opts.nhchainlength);
3530 if (tpx.bTop && mtop)
3532 if (file_version < 57)
3534 if (mtop->moltype[0].ilist[F_DISRES].nr > 0)
3536 ir->eDisre = edrSimple;
3540 ir->eDisre = edrNone;
3543 set_disres_npair(mtop);
3547 if (tpx.bTop && mtop)
3549 gmx_mtop_finalize(mtop);
3552 if (file_version >= 57)
3556 env = getenv("GMX_NOCHARGEGROUPS");
3559 sscanf(env, "%d", &ienv);
3560 fprintf(stderr, "\nFound env.var. GMX_NOCHARGEGROUPS = %d\n",
3565 "Will make single atomic charge groups in non-solvent%s\n",
3566 ienv > 1 ? " and solvent" : "");
3567 gmx_mtop_make_atomic_charge_groups(mtop, ienv == 1);
3569 fprintf(stderr, "\n");
3577 static t_fileio *open_tpx(const char *fn, const char *mode)
3579 return gmx_fio_open(fn, mode);
3582 static void close_tpx(t_fileio *fio)
3587 /************************************************************
3589 * The following routines are the exported ones
3591 ************************************************************/
3593 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
3594 int *file_version, int *file_generation)
3598 fio = open_tpx(fn, "r");
3599 do_tpxheader(fio, TRUE, tpx, TopOnlyOK, file_version, file_generation);
3603 void write_tpx_state(const char *fn,
3604 t_inputrec *ir, t_state *state, gmx_mtop_t *mtop)
3608 fio = open_tpx(fn, "w");
3609 do_tpx(fio, FALSE, ir, state, NULL, mtop, FALSE);
3613 void read_tpx_state(const char *fn,
3614 t_inputrec *ir, t_state *state, rvec *f, gmx_mtop_t *mtop)
3618 fio = open_tpx(fn, "r");
3619 do_tpx(fio, TRUE, ir, state, f, mtop, FALSE);
3623 int read_tpx(const char *fn,
3624 t_inputrec *ir, matrix box, int *natoms,
3625 rvec *x, rvec *v, rvec *f, gmx_mtop_t *mtop)
3633 fio = open_tpx(fn, "r");
3634 ePBC = do_tpx(fio, TRUE, ir, &state, f, mtop, TRUE);
3636 *natoms = state.natoms;
3639 copy_mat(state.box, box);
3648 int read_tpx_top(const char *fn,
3649 t_inputrec *ir, matrix box, int *natoms,
3650 rvec *x, rvec *v, rvec *f, t_topology *top)
3655 ePBC = read_tpx(fn, ir, box, natoms, x, v, f, &mtop);
3657 *top = gmx_mtop_t_to_t_topology(&mtop);
3662 gmx_bool fn2bTPX(const char *file)
3664 return (efTPR == fn2ftp(file));