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41 /* This file is completely threadsafe - keep it that way! */
47 #include "gmx_fatal.h"
60 #include "mtop_util.h"
62 #define TPX_TAG_RELEASE "release"
64 /*! \brief Tag string for the file format written to run input files
65 * written by this version of the code.
67 * Change this if you want to change the run input format in a feature
68 * branch. This ensures that there will not be different run input
69 * formats around which cannot be distinguished, while not causing
70 * problems rebasing the feature branch onto upstream changes. When
71 * merging with mainstream GROMACS, set this tag string back to
72 * TPX_TAG_RELEASE, and instead add an element to tpxv and set
73 * tpx_version to that.
75 static const char *tpx_tag = TPX_TAG_RELEASE;
77 /*! \brief Enum of values that describe the contents of a tpr file
78 * whose format matches a version number
80 * The enum helps the code be more self-documenting and ensure merges
81 * do not silently resolve when two patches make the same bump. When
82 * adding new functionality, add a new element to the end of this
83 * enumeration, change the definition of tpx_version, and write code
84 * below that does the right thing according to the value of
87 tpxv_ComputationalElectrophysiology = 96, /**< support for ion/water position swaps (computational electrophysiology) */
88 tpxv_Use64BitRandomSeed, /**< change ld_seed from int to gmx_int64_t */
89 tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, /**< potentials for supporting coarse-grained force fields */
90 tpxv_InteractiveMolecularDynamics /**< interactive molecular dynamics (IMD) */
93 /*! \brief Version number of the file format written to run input
94 * files by this version of the code.
96 * The tpx_version number should be increased whenever the file format
97 * in the main development branch changes, generally to the highest
98 * value present in tpxv. Backward compatibility for reading old run
99 * input files is maintained by checking this version number against
100 * that of the file and then using the correct code path.
102 * When developing a feature branch that needs to change the run input
103 * file format, change tpx_tag instead. */
104 static const int tpx_version = tpxv_InteractiveMolecularDynamics;
107 /* This number should only be increased when you edit the TOPOLOGY section
108 * or the HEADER of the tpx format.
109 * This way we can maintain forward compatibility too for all analysis tools
110 * and/or external programs that only need to know the atom/residue names,
111 * charges, and bond connectivity.
113 * It first appeared in tpx version 26, when I also moved the inputrecord
114 * to the end of the tpx file, so we can just skip it if we only
117 * In particular, it must be increased when adding new elements to
118 * ftupd, so that old code can read new .tpr files.
120 static const int tpx_generation = 26;
122 /* This number should be the most recent backwards incompatible version
123 * I.e., if this number is 9, we cannot read tpx version 9 with this code.
125 static const int tpx_incompatible_version = 9;
129 /* Struct used to maintain tpx compatibility when function types are added */
131 int fvnr; /* file version number in which the function type first appeared */
132 int ftype; /* function type */
136 * The entries should be ordered in:
137 * 1. ascending file version number
138 * 2. ascending function type number
140 /*static const t_ftupd ftupd[] = {
141 { 20, F_CUBICBONDS },
145 { 22, F_DISRESVIOL },
151 { 26, F_DIHRESVIOL },
152 { 30, F_CROSS_BOND_BONDS },
153 { 30, F_CROSS_BOND_ANGLES },
154 { 30, F_UREY_BRADLEY },
155 { 30, F_POLARIZATION },
159 * The entries should be ordered in:
160 * 1. ascending function type number
161 * 2. ascending file version number
163 /* question; what is the purpose of the commented code above? */
164 static const t_ftupd ftupd[] = {
165 { 20, F_CUBICBONDS },
170 { 43, F_TABBONDSNC },
171 { 70, F_RESTRBONDS },
172 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRANGLES },
173 { 76, F_LINEAR_ANGLES },
174 { 30, F_CROSS_BOND_BONDS },
175 { 30, F_CROSS_BOND_ANGLES },
176 { 30, F_UREY_BRADLEY },
177 { 34, F_QUARTIC_ANGLES },
179 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRDIHS },
180 { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_CBTDIHS },
189 { 72, F_NPSOLVATION },
191 { 41, F_LJC_PAIRS_NB },
194 { 32, F_COUL_RECIP },
197 { 30, F_POLARIZATION },
200 { 22, F_DISRESVIOL },
204 { 26, F_DIHRESVIOL },
209 { 46, F_ECONSERVED },
210 { 69, F_VTEMP_NOLONGERUSED},
212 { 54, F_DVDL_CONSTR },
213 { 76, F_ANHARM_POL },
216 { 79, F_DVDL_BONDED, },
217 { 79, F_DVDL_RESTRAINT },
218 { 79, F_DVDL_TEMPERATURE },
220 #define NFTUPD asize(ftupd)
222 /* Needed for backward compatibility */
225 static void _do_section(t_fileio *fio, int key, gmx_bool bRead, const char *src,
231 if (gmx_fio_getftp(fio) == efTPA)
235 gmx_fio_write_string(fio, itemstr[key]);
236 bDbg = gmx_fio_getdebug(fio);
237 gmx_fio_setdebug(fio, FALSE);
238 gmx_fio_write_string(fio, comment_str[key]);
239 gmx_fio_setdebug(fio, bDbg);
243 if (gmx_fio_getdebug(fio))
245 fprintf(stderr, "Looking for section %s (%s, %d)",
246 itemstr[key], src, line);
251 gmx_fio_do_string(fio, buf);
253 while ((gmx_strcasecmp(buf, itemstr[key]) != 0));
255 if (gmx_strcasecmp(buf, itemstr[key]) != 0)
257 gmx_fatal(FARGS, "\nCould not find section heading %s", itemstr[key]);
259 else if (gmx_fio_getdebug(fio))
261 fprintf(stderr, " and found it\n");
267 #define do_section(fio, key, bRead) _do_section(fio, key, bRead, __FILE__, __LINE__)
269 /**************************************************************
271 * Now the higer level routines that do io of the structures and arrays
273 **************************************************************/
274 static void do_pullgrp_tpx_pre95(t_fileio *fio,
283 gmx_fio_do_int(fio, pgrp->nat);
286 snew(pgrp->ind, pgrp->nat);
288 gmx_fio_ndo_int(fio, pgrp->ind, pgrp->nat);
289 gmx_fio_do_int(fio, pgrp->nweight);
292 snew(pgrp->weight, pgrp->nweight);
294 gmx_fio_ndo_real(fio, pgrp->weight, pgrp->nweight);
295 gmx_fio_do_int(fio, pgrp->pbcatom);
296 gmx_fio_do_rvec(fio, pcrd->vec);
297 clear_rvec(pcrd->origin);
298 gmx_fio_do_rvec(fio, tmp);
300 gmx_fio_do_real(fio, pcrd->rate);
301 gmx_fio_do_real(fio, pcrd->k);
302 if (file_version >= 56)
304 gmx_fio_do_real(fio, pcrd->kB);
312 static void do_pull_group(t_fileio *fio, t_pull_group *pgrp, gmx_bool bRead)
316 gmx_fio_do_int(fio, pgrp->nat);
319 snew(pgrp->ind, pgrp->nat);
321 gmx_fio_ndo_int(fio, pgrp->ind, pgrp->nat);
322 gmx_fio_do_int(fio, pgrp->nweight);
325 snew(pgrp->weight, pgrp->nweight);
327 gmx_fio_ndo_real(fio, pgrp->weight, pgrp->nweight);
328 gmx_fio_do_int(fio, pgrp->pbcatom);
331 static void do_pull_coord(t_fileio *fio, t_pull_coord *pcrd)
335 gmx_fio_do_int(fio, pcrd->group[0]);
336 gmx_fio_do_int(fio, pcrd->group[1]);
337 gmx_fio_do_rvec(fio, pcrd->origin);
338 gmx_fio_do_rvec(fio, pcrd->vec);
339 gmx_fio_do_real(fio, pcrd->init);
340 gmx_fio_do_real(fio, pcrd->rate);
341 gmx_fio_do_real(fio, pcrd->k);
342 gmx_fio_do_real(fio, pcrd->kB);
345 static void do_expandedvals(t_fileio *fio, t_expanded *expand, t_lambda *fepvals, gmx_bool bRead, int file_version)
347 /* i is used in the ndo_double macro*/
351 int n_lambda = fepvals->n_lambda;
353 /* reset the lambda calculation window */
354 fepvals->lambda_start_n = 0;
355 fepvals->lambda_stop_n = n_lambda;
356 if (file_version >= 79)
362 snew(expand->init_lambda_weights, n_lambda);
364 gmx_fio_ndo_real(fio, expand->init_lambda_weights, n_lambda);
365 gmx_fio_do_gmx_bool(fio, expand->bInit_weights);
368 gmx_fio_do_int(fio, expand->nstexpanded);
369 gmx_fio_do_int(fio, expand->elmcmove);
370 gmx_fio_do_int(fio, expand->elamstats);
371 gmx_fio_do_int(fio, expand->lmc_repeats);
372 gmx_fio_do_int(fio, expand->gibbsdeltalam);
373 gmx_fio_do_int(fio, expand->lmc_forced_nstart);
374 gmx_fio_do_int(fio, expand->lmc_seed);
375 gmx_fio_do_real(fio, expand->mc_temp);
376 gmx_fio_do_int(fio, expand->bSymmetrizedTMatrix);
377 gmx_fio_do_int(fio, expand->nstTij);
378 gmx_fio_do_int(fio, expand->minvarmin);
379 gmx_fio_do_int(fio, expand->c_range);
380 gmx_fio_do_real(fio, expand->wl_scale);
381 gmx_fio_do_real(fio, expand->wl_ratio);
382 gmx_fio_do_real(fio, expand->init_wl_delta);
383 gmx_fio_do_gmx_bool(fio, expand->bWLoneovert);
384 gmx_fio_do_int(fio, expand->elmceq);
385 gmx_fio_do_int(fio, expand->equil_steps);
386 gmx_fio_do_int(fio, expand->equil_samples);
387 gmx_fio_do_int(fio, expand->equil_n_at_lam);
388 gmx_fio_do_real(fio, expand->equil_wl_delta);
389 gmx_fio_do_real(fio, expand->equil_ratio);
393 static void do_simtempvals(t_fileio *fio, t_simtemp *simtemp, int n_lambda, gmx_bool bRead,
396 if (file_version >= 79)
398 gmx_fio_do_int(fio, simtemp->eSimTempScale);
399 gmx_fio_do_real(fio, simtemp->simtemp_high);
400 gmx_fio_do_real(fio, simtemp->simtemp_low);
405 snew(simtemp->temperatures, n_lambda);
407 gmx_fio_ndo_real(fio, simtemp->temperatures, n_lambda);
412 static void do_imd(t_fileio *fio, t_IMD *imd, gmx_bool bRead)
414 gmx_fio_do_int(fio, imd->nat);
417 snew(imd->ind, imd->nat);
419 gmx_fio_ndo_int(fio, imd->ind, imd->nat);
422 static void do_fepvals(t_fileio *fio, t_lambda *fepvals, gmx_bool bRead, int file_version)
424 /* i is defined in the ndo_double macro; use g to iterate. */
429 /* free energy values */
431 if (file_version >= 79)
433 gmx_fio_do_int(fio, fepvals->init_fep_state);
434 gmx_fio_do_double(fio, fepvals->init_lambda);
435 gmx_fio_do_double(fio, fepvals->delta_lambda);
437 else if (file_version >= 59)
439 gmx_fio_do_double(fio, fepvals->init_lambda);
440 gmx_fio_do_double(fio, fepvals->delta_lambda);
444 gmx_fio_do_real(fio, rdum);
445 fepvals->init_lambda = rdum;
446 gmx_fio_do_real(fio, rdum);
447 fepvals->delta_lambda = rdum;
449 if (file_version >= 79)
451 gmx_fio_do_int(fio, fepvals->n_lambda);
454 snew(fepvals->all_lambda, efptNR);
456 for (g = 0; g < efptNR; g++)
458 if (fepvals->n_lambda > 0)
462 snew(fepvals->all_lambda[g], fepvals->n_lambda);
464 gmx_fio_ndo_double(fio, fepvals->all_lambda[g], fepvals->n_lambda);
465 gmx_fio_ndo_int(fio, fepvals->separate_dvdl, efptNR);
467 else if (fepvals->init_lambda >= 0)
469 fepvals->separate_dvdl[efptFEP] = TRUE;
473 else if (file_version >= 64)
475 gmx_fio_do_int(fio, fepvals->n_lambda);
480 snew(fepvals->all_lambda, efptNR);
481 /* still allocate the all_lambda array's contents. */
482 for (g = 0; g < efptNR; g++)
484 if (fepvals->n_lambda > 0)
486 snew(fepvals->all_lambda[g], fepvals->n_lambda);
490 gmx_fio_ndo_double(fio, fepvals->all_lambda[efptFEP],
492 if (fepvals->init_lambda >= 0)
496 fepvals->separate_dvdl[efptFEP] = TRUE;
500 /* copy the contents of the efptFEP lambda component to all
501 the other components */
502 for (g = 0; g < efptNR; g++)
504 for (h = 0; h < fepvals->n_lambda; h++)
508 fepvals->all_lambda[g][h] =
509 fepvals->all_lambda[efptFEP][h];
518 fepvals->n_lambda = 0;
519 fepvals->all_lambda = NULL;
520 if (fepvals->init_lambda >= 0)
522 fepvals->separate_dvdl[efptFEP] = TRUE;
525 if (file_version >= 13)
527 gmx_fio_do_real(fio, fepvals->sc_alpha);
531 fepvals->sc_alpha = 0;
533 if (file_version >= 38)
535 gmx_fio_do_int(fio, fepvals->sc_power);
539 fepvals->sc_power = 2;
541 if (file_version >= 79)
543 gmx_fio_do_real(fio, fepvals->sc_r_power);
547 fepvals->sc_r_power = 6.0;
549 if (file_version >= 15)
551 gmx_fio_do_real(fio, fepvals->sc_sigma);
555 fepvals->sc_sigma = 0.3;
559 if (file_version >= 71)
561 fepvals->sc_sigma_min = fepvals->sc_sigma;
565 fepvals->sc_sigma_min = 0;
568 if (file_version >= 79)
570 gmx_fio_do_int(fio, fepvals->bScCoul);
574 fepvals->bScCoul = TRUE;
576 if (file_version >= 64)
578 gmx_fio_do_int(fio, fepvals->nstdhdl);
582 fepvals->nstdhdl = 1;
585 if (file_version >= 73)
587 gmx_fio_do_int(fio, fepvals->separate_dhdl_file);
588 gmx_fio_do_int(fio, fepvals->dhdl_derivatives);
592 fepvals->separate_dhdl_file = esepdhdlfileYES;
593 fepvals->dhdl_derivatives = edhdlderivativesYES;
595 if (file_version >= 71)
597 gmx_fio_do_int(fio, fepvals->dh_hist_size);
598 gmx_fio_do_double(fio, fepvals->dh_hist_spacing);
602 fepvals->dh_hist_size = 0;
603 fepvals->dh_hist_spacing = 0.1;
605 if (file_version >= 79)
607 gmx_fio_do_int(fio, fepvals->bPrintEnergy);
611 fepvals->bPrintEnergy = FALSE;
614 /* handle lambda_neighbors */
615 if ((file_version >= 83 && file_version < 90) || file_version >= 92)
617 gmx_fio_do_int(fio, fepvals->lambda_neighbors);
618 if ( (fepvals->lambda_neighbors >= 0) && (fepvals->init_fep_state >= 0) &&
619 (fepvals->init_lambda < 0) )
621 fepvals->lambda_start_n = (fepvals->init_fep_state -
622 fepvals->lambda_neighbors);
623 fepvals->lambda_stop_n = (fepvals->init_fep_state +
624 fepvals->lambda_neighbors + 1);
625 if (fepvals->lambda_start_n < 0)
627 fepvals->lambda_start_n = 0;;
629 if (fepvals->lambda_stop_n >= fepvals->n_lambda)
631 fepvals->lambda_stop_n = fepvals->n_lambda;
636 fepvals->lambda_start_n = 0;
637 fepvals->lambda_stop_n = fepvals->n_lambda;
642 fepvals->lambda_start_n = 0;
643 fepvals->lambda_stop_n = fepvals->n_lambda;
647 static void do_pull(t_fileio *fio, t_pull *pull, gmx_bool bRead, int file_version)
651 if (file_version >= 95)
653 gmx_fio_do_int(fio, pull->ngroup);
655 gmx_fio_do_int(fio, pull->ncoord);
656 if (file_version < 95)
658 pull->ngroup = pull->ncoord + 1;
660 gmx_fio_do_int(fio, pull->eGeom);
661 gmx_fio_do_ivec(fio, pull->dim);
662 gmx_fio_do_real(fio, pull->cyl_r1);
663 gmx_fio_do_real(fio, pull->cyl_r0);
664 gmx_fio_do_real(fio, pull->constr_tol);
665 if (file_version >= 95)
667 gmx_fio_do_int(fio, pull->bPrintRef);
669 gmx_fio_do_int(fio, pull->nstxout);
670 gmx_fio_do_int(fio, pull->nstfout);
673 snew(pull->group, pull->ngroup);
674 snew(pull->coord, pull->ncoord);
676 if (file_version < 95)
678 /* epullgPOS for position pulling, before epullgDIRPBC was removed */
679 if (pull->eGeom == epullgDIRPBC)
681 gmx_fatal(FARGS, "pull-geometry=position is no longer supported");
683 if (pull->eGeom > epullgDIRPBC)
688 for (g = 0; g < pull->ngroup; g++)
690 /* We read and ignore a pull coordinate for group 0 */
691 do_pullgrp_tpx_pre95(fio, &pull->group[g], &pull->coord[max(g-1, 0)],
692 bRead, file_version);
695 pull->coord[g-1].group[0] = 0;
696 pull->coord[g-1].group[1] = g;
700 pull->bPrintRef = (pull->group[0].nat > 0);
704 for (g = 0; g < pull->ngroup; g++)
706 do_pull_group(fio, &pull->group[g], bRead);
708 for (g = 0; g < pull->ncoord; g++)
710 do_pull_coord(fio, &pull->coord[g]);
716 static void do_rotgrp(t_fileio *fio, t_rotgrp *rotg, gmx_bool bRead)
720 gmx_fio_do_int(fio, rotg->eType);
721 gmx_fio_do_int(fio, rotg->bMassW);
722 gmx_fio_do_int(fio, rotg->nat);
725 snew(rotg->ind, rotg->nat);
727 gmx_fio_ndo_int(fio, rotg->ind, rotg->nat);
730 snew(rotg->x_ref, rotg->nat);
732 gmx_fio_ndo_rvec(fio, rotg->x_ref, rotg->nat);
733 gmx_fio_do_rvec(fio, rotg->vec);
734 gmx_fio_do_rvec(fio, rotg->pivot);
735 gmx_fio_do_real(fio, rotg->rate);
736 gmx_fio_do_real(fio, rotg->k);
737 gmx_fio_do_real(fio, rotg->slab_dist);
738 gmx_fio_do_real(fio, rotg->min_gaussian);
739 gmx_fio_do_real(fio, rotg->eps);
740 gmx_fio_do_int(fio, rotg->eFittype);
741 gmx_fio_do_int(fio, rotg->PotAngle_nstep);
742 gmx_fio_do_real(fio, rotg->PotAngle_step);
745 static void do_rot(t_fileio *fio, t_rot *rot, gmx_bool bRead)
749 gmx_fio_do_int(fio, rot->ngrp);
750 gmx_fio_do_int(fio, rot->nstrout);
751 gmx_fio_do_int(fio, rot->nstsout);
754 snew(rot->grp, rot->ngrp);
756 for (g = 0; g < rot->ngrp; g++)
758 do_rotgrp(fio, &rot->grp[g], bRead);
763 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;
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);
848 if (file_version > 25)
850 if (file_version >= 62)
852 gmx_fio_do_int64(fio, ir->init_step);
856 gmx_fio_do_int(fio, idum);
857 ir->init_step = idum;
865 if (file_version >= 58)
867 gmx_fio_do_int(fio, ir->simulation_part);
871 ir->simulation_part = 1;
874 if (file_version >= 67)
876 gmx_fio_do_int(fio, ir->nstcalcenergy);
880 ir->nstcalcenergy = 1;
882 if (file_version < 53)
884 /* The pbc info has been moved out of do_inputrec,
885 * since we always want it, also without reading the inputrec.
887 gmx_fio_do_int(fio, ir->ePBC);
888 if ((file_version <= 15) && (ir->ePBC == 2))
892 if (file_version >= 45)
894 gmx_fio_do_int(fio, ir->bPeriodicMols);
901 ir->bPeriodicMols = TRUE;
905 ir->bPeriodicMols = FALSE;
909 if (file_version >= 81)
911 gmx_fio_do_int(fio, ir->cutoff_scheme);
912 if (file_version < 94)
914 ir->cutoff_scheme = 1 - ir->cutoff_scheme;
919 ir->cutoff_scheme = ecutsGROUP;
921 gmx_fio_do_int(fio, ir->ns_type);
922 gmx_fio_do_int(fio, ir->nstlist);
923 gmx_fio_do_int(fio, ir->ndelta);
924 if (file_version < 41)
926 gmx_fio_do_int(fio, idum);
927 gmx_fio_do_int(fio, idum);
929 if (file_version >= 45)
931 gmx_fio_do_real(fio, ir->rtpi);
937 gmx_fio_do_int(fio, ir->nstcomm);
938 if (file_version > 34)
940 gmx_fio_do_int(fio, ir->comm_mode);
942 else if (ir->nstcomm < 0)
944 ir->comm_mode = ecmANGULAR;
948 ir->comm_mode = ecmLINEAR;
950 ir->nstcomm = abs(ir->nstcomm);
952 if (file_version > 25)
954 gmx_fio_do_int(fio, ir->nstcheckpoint);
958 ir->nstcheckpoint = 0;
961 gmx_fio_do_int(fio, ir->nstcgsteep);
963 if (file_version >= 30)
965 gmx_fio_do_int(fio, ir->nbfgscorr);
972 gmx_fio_do_int(fio, ir->nstlog);
973 gmx_fio_do_int(fio, ir->nstxout);
974 gmx_fio_do_int(fio, ir->nstvout);
975 gmx_fio_do_int(fio, ir->nstfout);
976 gmx_fio_do_int(fio, ir->nstenergy);
977 gmx_fio_do_int(fio, ir->nstxout_compressed);
978 if (file_version >= 59)
980 gmx_fio_do_double(fio, ir->init_t);
981 gmx_fio_do_double(fio, ir->delta_t);
985 gmx_fio_do_real(fio, rdum);
987 gmx_fio_do_real(fio, rdum);
990 gmx_fio_do_real(fio, ir->x_compression_precision);
991 if (file_version < 19)
993 gmx_fio_do_int(fio, idum);
994 gmx_fio_do_int(fio, idum);
996 if (file_version < 18)
998 gmx_fio_do_int(fio, idum);
1000 if (file_version >= 81)
1002 gmx_fio_do_real(fio, ir->verletbuf_tol);
1006 ir->verletbuf_tol = 0;
1008 gmx_fio_do_real(fio, ir->rlist);
1009 if (file_version >= 67)
1011 gmx_fio_do_real(fio, ir->rlistlong);
1013 if (file_version >= 82 && file_version != 90)
1015 gmx_fio_do_int(fio, ir->nstcalclr);
1019 /* Calculate at NS steps */
1020 ir->nstcalclr = ir->nstlist;
1022 gmx_fio_do_int(fio, ir->coulombtype);
1023 if (file_version < 32 && ir->coulombtype == eelRF)
1025 ir->coulombtype = eelRF_NEC;
1027 if (file_version >= 81)
1029 gmx_fio_do_int(fio, ir->coulomb_modifier);
1033 ir->coulomb_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
1035 gmx_fio_do_real(fio, ir->rcoulomb_switch);
1036 gmx_fio_do_real(fio, ir->rcoulomb);
1037 gmx_fio_do_int(fio, ir->vdwtype);
1038 if (file_version >= 81)
1040 gmx_fio_do_int(fio, ir->vdw_modifier);
1044 ir->vdw_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
1046 gmx_fio_do_real(fio, ir->rvdw_switch);
1047 gmx_fio_do_real(fio, ir->rvdw);
1048 if (file_version < 67)
1050 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
1052 gmx_fio_do_int(fio, ir->eDispCorr);
1053 gmx_fio_do_real(fio, ir->epsilon_r);
1054 if (file_version >= 37)
1056 gmx_fio_do_real(fio, ir->epsilon_rf);
1060 if (EEL_RF(ir->coulombtype))
1062 ir->epsilon_rf = ir->epsilon_r;
1063 ir->epsilon_r = 1.0;
1067 ir->epsilon_rf = 1.0;
1070 if (file_version >= 29)
1072 gmx_fio_do_real(fio, ir->tabext);
1079 if (file_version > 25)
1081 gmx_fio_do_int(fio, ir->gb_algorithm);
1082 gmx_fio_do_int(fio, ir->nstgbradii);
1083 gmx_fio_do_real(fio, ir->rgbradii);
1084 gmx_fio_do_real(fio, ir->gb_saltconc);
1085 gmx_fio_do_int(fio, ir->implicit_solvent);
1089 ir->gb_algorithm = egbSTILL;
1092 ir->gb_saltconc = 0;
1093 ir->implicit_solvent = eisNO;
1095 if (file_version >= 55)
1097 gmx_fio_do_real(fio, ir->gb_epsilon_solvent);
1098 gmx_fio_do_real(fio, ir->gb_obc_alpha);
1099 gmx_fio_do_real(fio, ir->gb_obc_beta);
1100 gmx_fio_do_real(fio, ir->gb_obc_gamma);
1101 if (file_version >= 60)
1103 gmx_fio_do_real(fio, ir->gb_dielectric_offset);
1104 gmx_fio_do_int(fio, ir->sa_algorithm);
1108 ir->gb_dielectric_offset = 0.009;
1109 ir->sa_algorithm = esaAPPROX;
1111 gmx_fio_do_real(fio, ir->sa_surface_tension);
1113 /* Override sa_surface_tension if it is not changed in the mpd-file */
1114 if (ir->sa_surface_tension < 0)
1116 if (ir->gb_algorithm == egbSTILL)
1118 ir->sa_surface_tension = 0.0049 * 100 * CAL2JOULE;
1120 else if (ir->gb_algorithm == egbHCT || ir->gb_algorithm == egbOBC)
1122 ir->sa_surface_tension = 0.0054 * 100 * CAL2JOULE;
1129 /* Better use sensible values than insane (0.0) ones... */
1130 ir->gb_epsilon_solvent = 80;
1131 ir->gb_obc_alpha = 1.0;
1132 ir->gb_obc_beta = 0.8;
1133 ir->gb_obc_gamma = 4.85;
1134 ir->sa_surface_tension = 2.092;
1138 if (file_version >= 81)
1140 gmx_fio_do_real(fio, ir->fourier_spacing);
1144 ir->fourier_spacing = 0.0;
1146 gmx_fio_do_int(fio, ir->nkx);
1147 gmx_fio_do_int(fio, ir->nky);
1148 gmx_fio_do_int(fio, ir->nkz);
1149 gmx_fio_do_int(fio, ir->pme_order);
1150 gmx_fio_do_real(fio, ir->ewald_rtol);
1152 if (file_version >= 93)
1154 gmx_fio_do_real(fio, ir->ewald_rtol_lj);
1158 ir->ewald_rtol_lj = ir->ewald_rtol;
1161 if (file_version >= 24)
1163 gmx_fio_do_int(fio, ir->ewald_geometry);
1167 ir->ewald_geometry = eewg3D;
1170 if (file_version <= 17)
1172 ir->epsilon_surface = 0;
1173 if (file_version == 17)
1175 gmx_fio_do_int(fio, idum);
1180 gmx_fio_do_real(fio, ir->epsilon_surface);
1183 gmx_fio_do_gmx_bool(fio, ir->bOptFFT);
1185 if (file_version >= 93)
1187 gmx_fio_do_int(fio, ir->ljpme_combination_rule);
1189 gmx_fio_do_gmx_bool(fio, ir->bContinuation);
1190 gmx_fio_do_int(fio, ir->etc);
1191 /* before version 18, ir->etc was a gmx_bool (ir->btc),
1192 * but the values 0 and 1 still mean no and
1193 * berendsen temperature coupling, respectively.
1195 if (file_version >= 79)
1197 gmx_fio_do_gmx_bool(fio, ir->bPrintNHChains);
1199 if (file_version >= 71)
1201 gmx_fio_do_int(fio, ir->nsttcouple);
1205 ir->nsttcouple = ir->nstcalcenergy;
1207 if (file_version <= 15)
1209 gmx_fio_do_int(fio, idum);
1211 if (file_version <= 17)
1213 gmx_fio_do_int(fio, ir->epct);
1214 if (file_version <= 15)
1218 ir->epct = epctSURFACETENSION;
1220 gmx_fio_do_int(fio, idum);
1223 /* we have removed the NO alternative at the beginning */
1227 ir->epct = epctISOTROPIC;
1231 ir->epc = epcBERENDSEN;
1236 gmx_fio_do_int(fio, ir->epc);
1237 gmx_fio_do_int(fio, ir->epct);
1239 if (file_version >= 71)
1241 gmx_fio_do_int(fio, ir->nstpcouple);
1245 ir->nstpcouple = ir->nstcalcenergy;
1247 gmx_fio_do_real(fio, ir->tau_p);
1248 if (file_version <= 15)
1250 gmx_fio_do_rvec(fio, vdum);
1251 clear_mat(ir->ref_p);
1252 for (i = 0; i < DIM; i++)
1254 ir->ref_p[i][i] = vdum[i];
1259 gmx_fio_do_rvec(fio, ir->ref_p[XX]);
1260 gmx_fio_do_rvec(fio, ir->ref_p[YY]);
1261 gmx_fio_do_rvec(fio, ir->ref_p[ZZ]);
1263 if (file_version <= 15)
1265 gmx_fio_do_rvec(fio, vdum);
1266 clear_mat(ir->compress);
1267 for (i = 0; i < DIM; i++)
1269 ir->compress[i][i] = vdum[i];
1274 gmx_fio_do_rvec(fio, ir->compress[XX]);
1275 gmx_fio_do_rvec(fio, ir->compress[YY]);
1276 gmx_fio_do_rvec(fio, ir->compress[ZZ]);
1278 if (file_version >= 47)
1280 gmx_fio_do_int(fio, ir->refcoord_scaling);
1281 gmx_fio_do_rvec(fio, ir->posres_com);
1282 gmx_fio_do_rvec(fio, ir->posres_comB);
1286 ir->refcoord_scaling = erscNO;
1287 clear_rvec(ir->posres_com);
1288 clear_rvec(ir->posres_comB);
1290 if ((file_version > 25) && (file_version < 79))
1292 gmx_fio_do_int(fio, ir->andersen_seed);
1296 ir->andersen_seed = 0;
1298 if (file_version < 26)
1300 gmx_fio_do_gmx_bool(fio, bSimAnn);
1301 gmx_fio_do_real(fio, zerotemptime);
1304 if (file_version < 37)
1306 gmx_fio_do_real(fio, rdum);
1309 gmx_fio_do_real(fio, ir->shake_tol);
1310 if (file_version < 54)
1312 gmx_fio_do_real(fio, *fudgeQQ);
1315 gmx_fio_do_int(fio, ir->efep);
1316 if (file_version <= 14 && ir->efep != efepNO)
1320 do_fepvals(fio, ir->fepvals, bRead, file_version);
1322 if (file_version >= 79)
1324 gmx_fio_do_gmx_bool(fio, ir->bSimTemp);
1327 ir->bSimTemp = TRUE;
1332 ir->bSimTemp = FALSE;
1336 do_simtempvals(fio, ir->simtempvals, ir->fepvals->n_lambda, bRead, file_version);
1339 if (file_version >= 79)
1341 gmx_fio_do_gmx_bool(fio, ir->bExpanded);
1344 ir->bExpanded = TRUE;
1348 ir->bExpanded = FALSE;
1353 do_expandedvals(fio, ir->expandedvals, ir->fepvals, bRead, file_version);
1355 if (file_version >= 57)
1357 gmx_fio_do_int(fio, ir->eDisre);
1359 gmx_fio_do_int(fio, ir->eDisreWeighting);
1360 if (file_version < 22)
1362 if (ir->eDisreWeighting == 0)
1364 ir->eDisreWeighting = edrwEqual;
1368 ir->eDisreWeighting = edrwConservative;
1371 gmx_fio_do_gmx_bool(fio, ir->bDisreMixed);
1372 gmx_fio_do_real(fio, ir->dr_fc);
1373 gmx_fio_do_real(fio, ir->dr_tau);
1374 gmx_fio_do_int(fio, ir->nstdisreout);
1375 if (file_version >= 22)
1377 gmx_fio_do_real(fio, ir->orires_fc);
1378 gmx_fio_do_real(fio, ir->orires_tau);
1379 gmx_fio_do_int(fio, ir->nstorireout);
1385 ir->nstorireout = 0;
1387 if (file_version >= 26 && file_version < 79)
1389 gmx_fio_do_real(fio, ir->dihre_fc);
1390 if (file_version < 56)
1392 gmx_fio_do_real(fio, rdum);
1393 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)
1539 gmx_fio_do_int(fio, ir->ePull);
1540 if (ir->ePull != epullNO)
1546 do_pull(fio, ir->pull, bRead, file_version);
1551 ir->ePull = epullNO;
1554 /* Enforced rotation */
1555 if (file_version >= 74)
1557 gmx_fio_do_int(fio, ir->bRot);
1558 if (ir->bRot == TRUE)
1564 do_rot(fio, ir->rot, bRead);
1572 /* Interactive molecular dynamics */
1573 if (file_version >= tpxv_InteractiveMolecularDynamics)
1575 gmx_fio_do_int(fio, ir->bIMD);
1576 if (TRUE == ir->bIMD)
1582 do_imd(fio, ir->imd, bRead);
1587 /* We don't support IMD sessions for old .tpr files */
1592 gmx_fio_do_int(fio, ir->opts.ngtc);
1593 if (file_version >= 69)
1595 gmx_fio_do_int(fio, ir->opts.nhchainlength);
1599 ir->opts.nhchainlength = 1;
1601 gmx_fio_do_int(fio, ir->opts.ngacc);
1602 gmx_fio_do_int(fio, ir->opts.ngfrz);
1603 gmx_fio_do_int(fio, ir->opts.ngener);
1607 snew(ir->opts.nrdf, ir->opts.ngtc);
1608 snew(ir->opts.ref_t, ir->opts.ngtc);
1609 snew(ir->opts.annealing, ir->opts.ngtc);
1610 snew(ir->opts.anneal_npoints, ir->opts.ngtc);
1611 snew(ir->opts.anneal_time, ir->opts.ngtc);
1612 snew(ir->opts.anneal_temp, ir->opts.ngtc);
1613 snew(ir->opts.tau_t, ir->opts.ngtc);
1614 snew(ir->opts.nFreeze, ir->opts.ngfrz);
1615 snew(ir->opts.acc, ir->opts.ngacc);
1616 snew(ir->opts.egp_flags, ir->opts.ngener*ir->opts.ngener);
1618 if (ir->opts.ngtc > 0)
1620 if (bRead && file_version < 13)
1622 snew(tmp, ir->opts.ngtc);
1623 gmx_fio_ndo_int(fio, tmp, ir->opts.ngtc);
1624 for (i = 0; i < ir->opts.ngtc; i++)
1626 ir->opts.nrdf[i] = tmp[i];
1632 gmx_fio_ndo_real(fio, ir->opts.nrdf, ir->opts.ngtc);
1634 gmx_fio_ndo_real(fio, ir->opts.ref_t, ir->opts.ngtc);
1635 gmx_fio_ndo_real(fio, ir->opts.tau_t, ir->opts.ngtc);
1636 if (file_version < 33 && ir->eI == eiBD)
1638 for (i = 0; i < ir->opts.ngtc; i++)
1640 ir->opts.tau_t[i] = bd_temp;
1644 if (ir->opts.ngfrz > 0)
1646 gmx_fio_ndo_ivec(fio, ir->opts.nFreeze, ir->opts.ngfrz);
1648 if (ir->opts.ngacc > 0)
1650 gmx_fio_ndo_rvec(fio, ir->opts.acc, ir->opts.ngacc);
1652 if (file_version >= 12)
1654 gmx_fio_ndo_int(fio, ir->opts.egp_flags,
1655 ir->opts.ngener*ir->opts.ngener);
1658 if (bRead && file_version < 26)
1660 for (i = 0; i < ir->opts.ngtc; i++)
1664 ir->opts.annealing[i] = eannSINGLE;
1665 ir->opts.anneal_npoints[i] = 2;
1666 snew(ir->opts.anneal_time[i], 2);
1667 snew(ir->opts.anneal_temp[i], 2);
1668 /* calculate the starting/ending temperatures from reft, zerotemptime, and nsteps */
1669 finish_t = ir->init_t + ir->nsteps * ir->delta_t;
1670 init_temp = ir->opts.ref_t[i]*(1-ir->init_t/zerotemptime);
1671 finish_temp = ir->opts.ref_t[i]*(1-finish_t/zerotemptime);
1672 ir->opts.anneal_time[i][0] = ir->init_t;
1673 ir->opts.anneal_time[i][1] = finish_t;
1674 ir->opts.anneal_temp[i][0] = init_temp;
1675 ir->opts.anneal_temp[i][1] = finish_temp;
1679 ir->opts.annealing[i] = eannNO;
1680 ir->opts.anneal_npoints[i] = 0;
1686 /* file version 26 or later */
1687 /* First read the lists with annealing and npoints for each group */
1688 gmx_fio_ndo_int(fio, ir->opts.annealing, ir->opts.ngtc);
1689 gmx_fio_ndo_int(fio, ir->opts.anneal_npoints, ir->opts.ngtc);
1690 for (j = 0; j < (ir->opts.ngtc); j++)
1692 k = ir->opts.anneal_npoints[j];
1695 snew(ir->opts.anneal_time[j], k);
1696 snew(ir->opts.anneal_temp[j], k);
1698 gmx_fio_ndo_real(fio, ir->opts.anneal_time[j], k);
1699 gmx_fio_ndo_real(fio, ir->opts.anneal_temp[j], k);
1703 if (file_version >= 45)
1705 gmx_fio_do_int(fio, ir->nwall);
1706 gmx_fio_do_int(fio, ir->wall_type);
1707 if (file_version >= 50)
1709 gmx_fio_do_real(fio, ir->wall_r_linpot);
1713 ir->wall_r_linpot = -1;
1715 gmx_fio_do_int(fio, ir->wall_atomtype[0]);
1716 gmx_fio_do_int(fio, ir->wall_atomtype[1]);
1717 gmx_fio_do_real(fio, ir->wall_density[0]);
1718 gmx_fio_do_real(fio, ir->wall_density[1]);
1719 gmx_fio_do_real(fio, ir->wall_ewald_zfac);
1725 ir->wall_atomtype[0] = -1;
1726 ir->wall_atomtype[1] = -1;
1727 ir->wall_density[0] = 0;
1728 ir->wall_density[1] = 0;
1729 ir->wall_ewald_zfac = 3;
1731 /* Cosine stuff for electric fields */
1732 for (j = 0; (j < DIM); j++)
1734 gmx_fio_do_int(fio, ir->ex[j].n);
1735 gmx_fio_do_int(fio, ir->et[j].n);
1738 snew(ir->ex[j].a, ir->ex[j].n);
1739 snew(ir->ex[j].phi, ir->ex[j].n);
1740 snew(ir->et[j].a, ir->et[j].n);
1741 snew(ir->et[j].phi, ir->et[j].n);
1743 gmx_fio_ndo_real(fio, ir->ex[j].a, ir->ex[j].n);
1744 gmx_fio_ndo_real(fio, ir->ex[j].phi, ir->ex[j].n);
1745 gmx_fio_ndo_real(fio, ir->et[j].a, ir->et[j].n);
1746 gmx_fio_ndo_real(fio, ir->et[j].phi, ir->et[j].n);
1750 if (file_version >= tpxv_ComputationalElectrophysiology)
1752 gmx_fio_do_int(fio, ir->eSwapCoords);
1753 if (ir->eSwapCoords != eswapNO)
1759 do_swapcoords(fio, ir->swap, bRead);
1764 if (file_version >= 39)
1766 gmx_fio_do_gmx_bool(fio, ir->bQMMM);
1767 gmx_fio_do_int(fio, ir->QMMMscheme);
1768 gmx_fio_do_real(fio, ir->scalefactor);
1769 gmx_fio_do_int(fio, ir->opts.ngQM);
1772 snew(ir->opts.QMmethod, ir->opts.ngQM);
1773 snew(ir->opts.QMbasis, ir->opts.ngQM);
1774 snew(ir->opts.QMcharge, ir->opts.ngQM);
1775 snew(ir->opts.QMmult, ir->opts.ngQM);
1776 snew(ir->opts.bSH, ir->opts.ngQM);
1777 snew(ir->opts.CASorbitals, ir->opts.ngQM);
1778 snew(ir->opts.CASelectrons, ir->opts.ngQM);
1779 snew(ir->opts.SAon, ir->opts.ngQM);
1780 snew(ir->opts.SAoff, ir->opts.ngQM);
1781 snew(ir->opts.SAsteps, ir->opts.ngQM);
1782 snew(ir->opts.bOPT, ir->opts.ngQM);
1783 snew(ir->opts.bTS, ir->opts.ngQM);
1785 if (ir->opts.ngQM > 0)
1787 gmx_fio_ndo_int(fio, ir->opts.QMmethod, ir->opts.ngQM);
1788 gmx_fio_ndo_int(fio, ir->opts.QMbasis, ir->opts.ngQM);
1789 gmx_fio_ndo_int(fio, ir->opts.QMcharge, ir->opts.ngQM);
1790 gmx_fio_ndo_int(fio, ir->opts.QMmult, ir->opts.ngQM);
1791 gmx_fio_ndo_gmx_bool(fio, ir->opts.bSH, ir->opts.ngQM);
1792 gmx_fio_ndo_int(fio, ir->opts.CASorbitals, ir->opts.ngQM);
1793 gmx_fio_ndo_int(fio, ir->opts.CASelectrons, ir->opts.ngQM);
1794 gmx_fio_ndo_real(fio, ir->opts.SAon, ir->opts.ngQM);
1795 gmx_fio_ndo_real(fio, ir->opts.SAoff, ir->opts.ngQM);
1796 gmx_fio_ndo_int(fio, ir->opts.SAsteps, ir->opts.ngQM);
1797 gmx_fio_ndo_gmx_bool(fio, ir->opts.bOPT, ir->opts.ngQM);
1798 gmx_fio_ndo_gmx_bool(fio, ir->opts.bTS, ir->opts.ngQM);
1800 /* end of QMMM stuff */
1805 static void do_harm(t_fileio *fio, t_iparams *iparams)
1807 gmx_fio_do_real(fio, iparams->harmonic.rA);
1808 gmx_fio_do_real(fio, iparams->harmonic.krA);
1809 gmx_fio_do_real(fio, iparams->harmonic.rB);
1810 gmx_fio_do_real(fio, iparams->harmonic.krB);
1813 void do_iparams(t_fileio *fio, t_functype ftype, t_iparams *iparams,
1814 gmx_bool bRead, int file_version)
1821 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1831 do_harm(fio, iparams);
1832 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && bRead)
1834 /* Correct incorrect storage of parameters */
1835 iparams->pdihs.phiB = iparams->pdihs.phiA;
1836 iparams->pdihs.cpB = iparams->pdihs.cpA;
1840 gmx_fio_do_real(fio, iparams->harmonic.rA);
1841 gmx_fio_do_real(fio, iparams->harmonic.krA);
1843 case F_LINEAR_ANGLES:
1844 gmx_fio_do_real(fio, iparams->linangle.klinA);
1845 gmx_fio_do_real(fio, iparams->linangle.aA);
1846 gmx_fio_do_real(fio, iparams->linangle.klinB);
1847 gmx_fio_do_real(fio, iparams->linangle.aB);
1850 gmx_fio_do_real(fio, iparams->fene.bm);
1851 gmx_fio_do_real(fio, iparams->fene.kb);
1855 gmx_fio_do_real(fio, iparams->restraint.lowA);
1856 gmx_fio_do_real(fio, iparams->restraint.up1A);
1857 gmx_fio_do_real(fio, iparams->restraint.up2A);
1858 gmx_fio_do_real(fio, iparams->restraint.kA);
1859 gmx_fio_do_real(fio, iparams->restraint.lowB);
1860 gmx_fio_do_real(fio, iparams->restraint.up1B);
1861 gmx_fio_do_real(fio, iparams->restraint.up2B);
1862 gmx_fio_do_real(fio, iparams->restraint.kB);
1868 gmx_fio_do_real(fio, iparams->tab.kA);
1869 gmx_fio_do_int(fio, iparams->tab.table);
1870 gmx_fio_do_real(fio, iparams->tab.kB);
1872 case F_CROSS_BOND_BONDS:
1873 gmx_fio_do_real(fio, iparams->cross_bb.r1e);
1874 gmx_fio_do_real(fio, iparams->cross_bb.r2e);
1875 gmx_fio_do_real(fio, iparams->cross_bb.krr);
1877 case F_CROSS_BOND_ANGLES:
1878 gmx_fio_do_real(fio, iparams->cross_ba.r1e);
1879 gmx_fio_do_real(fio, iparams->cross_ba.r2e);
1880 gmx_fio_do_real(fio, iparams->cross_ba.r3e);
1881 gmx_fio_do_real(fio, iparams->cross_ba.krt);
1883 case F_UREY_BRADLEY:
1884 gmx_fio_do_real(fio, iparams->u_b.thetaA);
1885 gmx_fio_do_real(fio, iparams->u_b.kthetaA);
1886 gmx_fio_do_real(fio, iparams->u_b.r13A);
1887 gmx_fio_do_real(fio, iparams->u_b.kUBA);
1888 if (file_version >= 79)
1890 gmx_fio_do_real(fio, iparams->u_b.thetaB);
1891 gmx_fio_do_real(fio, iparams->u_b.kthetaB);
1892 gmx_fio_do_real(fio, iparams->u_b.r13B);
1893 gmx_fio_do_real(fio, iparams->u_b.kUBB);
1897 iparams->u_b.thetaB = iparams->u_b.thetaA;
1898 iparams->u_b.kthetaB = iparams->u_b.kthetaA;
1899 iparams->u_b.r13B = iparams->u_b.r13A;
1900 iparams->u_b.kUBB = iparams->u_b.kUBA;
1903 case F_QUARTIC_ANGLES:
1904 gmx_fio_do_real(fio, iparams->qangle.theta);
1905 gmx_fio_ndo_real(fio, iparams->qangle.c, 5);
1908 gmx_fio_do_real(fio, iparams->bham.a);
1909 gmx_fio_do_real(fio, iparams->bham.b);
1910 gmx_fio_do_real(fio, iparams->bham.c);
1913 gmx_fio_do_real(fio, iparams->morse.b0A);
1914 gmx_fio_do_real(fio, iparams->morse.cbA);
1915 gmx_fio_do_real(fio, iparams->morse.betaA);
1916 if (file_version >= 79)
1918 gmx_fio_do_real(fio, iparams->morse.b0B);
1919 gmx_fio_do_real(fio, iparams->morse.cbB);
1920 gmx_fio_do_real(fio, iparams->morse.betaB);
1924 iparams->morse.b0B = iparams->morse.b0A;
1925 iparams->morse.cbB = iparams->morse.cbA;
1926 iparams->morse.betaB = iparams->morse.betaA;
1930 gmx_fio_do_real(fio, iparams->cubic.b0);
1931 gmx_fio_do_real(fio, iparams->cubic.kb);
1932 gmx_fio_do_real(fio, iparams->cubic.kcub);
1936 case F_POLARIZATION:
1937 gmx_fio_do_real(fio, iparams->polarize.alpha);
1940 gmx_fio_do_real(fio, iparams->anharm_polarize.alpha);
1941 gmx_fio_do_real(fio, iparams->anharm_polarize.drcut);
1942 gmx_fio_do_real(fio, iparams->anharm_polarize.khyp);
1945 if (file_version < 31)
1947 gmx_fatal(FARGS, "Old tpr files with water_polarization not supported. Make a new.");
1949 gmx_fio_do_real(fio, iparams->wpol.al_x);
1950 gmx_fio_do_real(fio, iparams->wpol.al_y);
1951 gmx_fio_do_real(fio, iparams->wpol.al_z);
1952 gmx_fio_do_real(fio, iparams->wpol.rOH);
1953 gmx_fio_do_real(fio, iparams->wpol.rHH);
1954 gmx_fio_do_real(fio, iparams->wpol.rOD);
1957 gmx_fio_do_real(fio, iparams->thole.a);
1958 gmx_fio_do_real(fio, iparams->thole.alpha1);
1959 gmx_fio_do_real(fio, iparams->thole.alpha2);
1960 gmx_fio_do_real(fio, iparams->thole.rfac);
1963 gmx_fio_do_real(fio, iparams->lj.c6);
1964 gmx_fio_do_real(fio, iparams->lj.c12);
1967 gmx_fio_do_real(fio, iparams->lj14.c6A);
1968 gmx_fio_do_real(fio, iparams->lj14.c12A);
1969 gmx_fio_do_real(fio, iparams->lj14.c6B);
1970 gmx_fio_do_real(fio, iparams->lj14.c12B);
1973 gmx_fio_do_real(fio, iparams->ljc14.fqq);
1974 gmx_fio_do_real(fio, iparams->ljc14.qi);
1975 gmx_fio_do_real(fio, iparams->ljc14.qj);
1976 gmx_fio_do_real(fio, iparams->ljc14.c6);
1977 gmx_fio_do_real(fio, iparams->ljc14.c12);
1979 case F_LJC_PAIRS_NB:
1980 gmx_fio_do_real(fio, iparams->ljcnb.qi);
1981 gmx_fio_do_real(fio, iparams->ljcnb.qj);
1982 gmx_fio_do_real(fio, iparams->ljcnb.c6);
1983 gmx_fio_do_real(fio, iparams->ljcnb.c12);
1989 gmx_fio_do_real(fio, iparams->pdihs.phiA);
1990 gmx_fio_do_real(fio, iparams->pdihs.cpA);
1991 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && file_version < 42)
1993 /* Read the incorrectly stored multiplicity */
1994 gmx_fio_do_real(fio, iparams->harmonic.rB);
1995 gmx_fio_do_real(fio, iparams->harmonic.krB);
1996 iparams->pdihs.phiB = iparams->pdihs.phiA;
1997 iparams->pdihs.cpB = iparams->pdihs.cpA;
2001 gmx_fio_do_real(fio, iparams->pdihs.phiB);
2002 gmx_fio_do_real(fio, iparams->pdihs.cpB);
2003 gmx_fio_do_int(fio, iparams->pdihs.mult);
2007 gmx_fio_do_real(fio, iparams->pdihs.phiA);
2008 gmx_fio_do_real(fio, iparams->pdihs.cpA);
2011 gmx_fio_do_int(fio, iparams->disres.label);
2012 gmx_fio_do_int(fio, iparams->disres.type);
2013 gmx_fio_do_real(fio, iparams->disres.low);
2014 gmx_fio_do_real(fio, iparams->disres.up1);
2015 gmx_fio_do_real(fio, iparams->disres.up2);
2016 gmx_fio_do_real(fio, iparams->disres.kfac);
2019 gmx_fio_do_int(fio, iparams->orires.ex);
2020 gmx_fio_do_int(fio, iparams->orires.label);
2021 gmx_fio_do_int(fio, iparams->orires.power);
2022 gmx_fio_do_real(fio, iparams->orires.c);
2023 gmx_fio_do_real(fio, iparams->orires.obs);
2024 gmx_fio_do_real(fio, iparams->orires.kfac);
2027 if (file_version < 82)
2029 gmx_fio_do_int(fio, idum);
2030 gmx_fio_do_int(fio, idum);
2032 gmx_fio_do_real(fio, iparams->dihres.phiA);
2033 gmx_fio_do_real(fio, iparams->dihres.dphiA);
2034 gmx_fio_do_real(fio, iparams->dihres.kfacA);
2035 if (file_version >= 82)
2037 gmx_fio_do_real(fio, iparams->dihres.phiB);
2038 gmx_fio_do_real(fio, iparams->dihres.dphiB);
2039 gmx_fio_do_real(fio, iparams->dihres.kfacB);
2043 iparams->dihres.phiB = iparams->dihres.phiA;
2044 iparams->dihres.dphiB = iparams->dihres.dphiA;
2045 iparams->dihres.kfacB = iparams->dihres.kfacA;
2049 gmx_fio_do_rvec(fio, iparams->posres.pos0A);
2050 gmx_fio_do_rvec(fio, iparams->posres.fcA);
2051 if (bRead && file_version < 27)
2053 copy_rvec(iparams->posres.pos0A, iparams->posres.pos0B);
2054 copy_rvec(iparams->posres.fcA, iparams->posres.fcB);
2058 gmx_fio_do_rvec(fio, iparams->posres.pos0B);
2059 gmx_fio_do_rvec(fio, iparams->posres.fcB);
2063 gmx_fio_do_int(fio, iparams->fbposres.geom);
2064 gmx_fio_do_rvec(fio, iparams->fbposres.pos0);
2065 gmx_fio_do_real(fio, iparams->fbposres.r);
2066 gmx_fio_do_real(fio, iparams->fbposres.k);
2069 gmx_fio_ndo_real(fio, iparams->cbtdihs.cbtcA, NR_CBTDIHS);
2072 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcA, NR_RBDIHS);
2073 if (file_version >= 25)
2075 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcB, NR_RBDIHS);
2079 /* Fourier dihedrals are internally represented
2080 * as Ryckaert-Bellemans since those are faster to compute.
2082 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcA, NR_RBDIHS);
2083 gmx_fio_ndo_real(fio, iparams->rbdihs.rbcB, NR_RBDIHS);
2087 gmx_fio_do_real(fio, iparams->constr.dA);
2088 gmx_fio_do_real(fio, iparams->constr.dB);
2091 gmx_fio_do_real(fio, iparams->settle.doh);
2092 gmx_fio_do_real(fio, iparams->settle.dhh);
2095 gmx_fio_do_real(fio, iparams->vsite.a);
2100 gmx_fio_do_real(fio, iparams->vsite.a);
2101 gmx_fio_do_real(fio, iparams->vsite.b);
2106 gmx_fio_do_real(fio, iparams->vsite.a);
2107 gmx_fio_do_real(fio, iparams->vsite.b);
2108 gmx_fio_do_real(fio, iparams->vsite.c);
2111 gmx_fio_do_int(fio, iparams->vsiten.n);
2112 gmx_fio_do_real(fio, iparams->vsiten.a);
2117 /* We got rid of some parameters in version 68 */
2118 if (bRead && file_version < 68)
2120 gmx_fio_do_real(fio, rdum);
2121 gmx_fio_do_real(fio, rdum);
2122 gmx_fio_do_real(fio, rdum);
2123 gmx_fio_do_real(fio, rdum);
2125 gmx_fio_do_real(fio, iparams->gb.sar);
2126 gmx_fio_do_real(fio, iparams->gb.st);
2127 gmx_fio_do_real(fio, iparams->gb.pi);
2128 gmx_fio_do_real(fio, iparams->gb.gbr);
2129 gmx_fio_do_real(fio, iparams->gb.bmlt);
2132 gmx_fio_do_int(fio, iparams->cmap.cmapA);
2133 gmx_fio_do_int(fio, iparams->cmap.cmapB);
2136 gmx_fatal(FARGS, "unknown function type %d (%s) in %s line %d",
2137 ftype, interaction_function[ftype].name, __FILE__, __LINE__);
2141 gmx_fio_unset_comment(fio);
2145 static void do_ilist(t_fileio *fio, t_ilist *ilist, gmx_bool bRead, int file_version,
2152 gmx_fio_set_comment(fio, interaction_function[ftype].name);
2154 if (file_version < 44)
2156 for (i = 0; i < MAXNODES; i++)
2158 gmx_fio_do_int(fio, idum);
2161 gmx_fio_do_int(fio, ilist->nr);
2164 snew(ilist->iatoms, ilist->nr);
2166 gmx_fio_ndo_int(fio, ilist->iatoms, ilist->nr);
2169 gmx_fio_unset_comment(fio);
2173 static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
2174 gmx_bool bRead, int file_version)
2179 gmx_fio_do_int(fio, ffparams->atnr);
2180 if (file_version < 57)
2182 gmx_fio_do_int(fio, idum);
2184 gmx_fio_do_int(fio, ffparams->ntypes);
2187 fprintf(debug, "ffparams->atnr = %d, ntypes = %d\n",
2188 ffparams->atnr, ffparams->ntypes);
2192 snew(ffparams->functype, ffparams->ntypes);
2193 snew(ffparams->iparams, ffparams->ntypes);
2195 /* Read/write all the function types */
2196 gmx_fio_ndo_int(fio, ffparams->functype, ffparams->ntypes);
2199 pr_ivec(debug, 0, "functype", ffparams->functype, ffparams->ntypes, TRUE);
2202 if (file_version >= 66)
2204 gmx_fio_do_double(fio, ffparams->reppow);
2208 ffparams->reppow = 12.0;
2211 if (file_version >= 57)
2213 gmx_fio_do_real(fio, ffparams->fudgeQQ);
2216 /* Check whether all these function types are supported by the code.
2217 * In practice the code is backwards compatible, which means that the
2218 * numbering may have to be altered from old numbering to new numbering
2220 for (i = 0; (i < ffparams->ntypes); i++)
2224 /* Loop over file versions */
2225 for (k = 0; (k < NFTUPD); k++)
2227 /* Compare the read file_version to the update table */
2228 if ((file_version < ftupd[k].fvnr) &&
2229 (ffparams->functype[i] >= ftupd[k].ftype))
2231 ffparams->functype[i] += 1;
2234 fprintf(debug, "Incrementing function type %d to %d (due to %s)\n",
2235 i, ffparams->functype[i],
2236 interaction_function[ftupd[k].ftype].longname);
2243 do_iparams(fio, ffparams->functype[i], &ffparams->iparams[i], bRead,
2247 pr_iparams(debug, ffparams->functype[i], &ffparams->iparams[i]);
2252 static void add_settle_atoms(t_ilist *ilist)
2256 /* Settle used to only store the first atom: add the other two */
2257 srenew(ilist->iatoms, 2*ilist->nr);
2258 for (i = ilist->nr/2-1; i >= 0; i--)
2260 ilist->iatoms[4*i+0] = ilist->iatoms[2*i+0];
2261 ilist->iatoms[4*i+1] = ilist->iatoms[2*i+1];
2262 ilist->iatoms[4*i+2] = ilist->iatoms[2*i+1] + 1;
2263 ilist->iatoms[4*i+3] = ilist->iatoms[2*i+1] + 2;
2265 ilist->nr = 2*ilist->nr;
2268 static void do_ilists(t_fileio *fio, t_ilist *ilist, gmx_bool bRead,
2271 int i, j, renum[F_NRE];
2275 for (j = 0; (j < F_NRE); j++)
2280 for (k = 0; k < NFTUPD; k++)
2282 if ((file_version < ftupd[k].fvnr) && (j == ftupd[k].ftype))
2291 ilist[j].iatoms = NULL;
2295 do_ilist(fio, &ilist[j], bRead, file_version, j);
2296 if (file_version < 78 && j == F_SETTLE && ilist[j].nr > 0)
2298 add_settle_atoms(&ilist[j]);
2302 if (bRead && gmx_debug_at)
2303 pr_ilist(debug,0,interaction_function[j].longname,
2304 functype,&ilist[j],TRUE);
2309 static void do_idef(t_fileio *fio, gmx_ffparams_t *ffparams, gmx_moltype_t *molt,
2310 gmx_bool bRead, int file_version)
2312 do_ffparams(fio, ffparams, bRead, file_version);
2314 if (file_version >= 54)
2316 gmx_fio_do_real(fio, ffparams->fudgeQQ);
2319 do_ilists(fio, molt->ilist, bRead, file_version);
2322 static void do_block(t_fileio *fio, t_block *block, gmx_bool bRead, int file_version)
2324 int i, idum, dum_nra, *dum_a;
2326 if (file_version < 44)
2328 for (i = 0; i < MAXNODES; i++)
2330 gmx_fio_do_int(fio, idum);
2333 gmx_fio_do_int(fio, block->nr);
2334 if (file_version < 51)
2336 gmx_fio_do_int(fio, dum_nra);
2340 if ((block->nalloc_index > 0) && (NULL != block->index))
2342 sfree(block->index);
2344 block->nalloc_index = block->nr+1;
2345 snew(block->index, block->nalloc_index);
2347 gmx_fio_ndo_int(fio, block->index, block->nr+1);
2349 if (file_version < 51 && dum_nra > 0)
2351 snew(dum_a, dum_nra);
2352 gmx_fio_ndo_int(fio, dum_a, dum_nra);
2357 static void do_blocka(t_fileio *fio, t_blocka *block, gmx_bool bRead,
2362 if (file_version < 44)
2364 for (i = 0; i < MAXNODES; i++)
2366 gmx_fio_do_int(fio, idum);
2369 gmx_fio_do_int(fio, block->nr);
2370 gmx_fio_do_int(fio, block->nra);
2373 block->nalloc_index = block->nr+1;
2374 snew(block->index, block->nalloc_index);
2375 block->nalloc_a = block->nra;
2376 snew(block->a, block->nalloc_a);
2378 gmx_fio_ndo_int(fio, block->index, block->nr+1);
2379 gmx_fio_ndo_int(fio, block->a, block->nra);
2382 static void do_atom(t_fileio *fio, t_atom *atom, int ngrp, gmx_bool bRead,
2383 int file_version, gmx_groups_t *groups, int atnr)
2387 gmx_fio_do_real(fio, atom->m);
2388 gmx_fio_do_real(fio, atom->q);
2389 gmx_fio_do_real(fio, atom->mB);
2390 gmx_fio_do_real(fio, atom->qB);
2391 gmx_fio_do_ushort(fio, atom->type);
2392 gmx_fio_do_ushort(fio, atom->typeB);
2393 gmx_fio_do_int(fio, atom->ptype);
2394 gmx_fio_do_int(fio, atom->resind);
2395 if (file_version >= 52)
2397 gmx_fio_do_int(fio, atom->atomnumber);
2401 atom->atomnumber = NOTSET;
2403 if (file_version < 23)
2407 else if (file_version < 39)
2416 if (file_version < 57)
2418 unsigned char uchar[egcNR];
2419 gmx_fio_ndo_uchar(fio, uchar, myngrp);
2420 for (i = myngrp; (i < ngrp); i++)
2424 /* Copy the old data format to the groups struct */
2425 for (i = 0; i < ngrp; i++)
2427 groups->grpnr[i][atnr] = uchar[i];
2432 static void do_grps(t_fileio *fio, int ngrp, t_grps grps[], gmx_bool bRead,
2437 if (file_version < 23)
2441 else if (file_version < 39)
2450 for (j = 0; (j < ngrp); j++)
2454 gmx_fio_do_int(fio, grps[j].nr);
2457 snew(grps[j].nm_ind, grps[j].nr);
2459 gmx_fio_ndo_int(fio, grps[j].nm_ind, grps[j].nr);
2464 snew(grps[j].nm_ind, grps[j].nr);
2469 static void do_symstr(t_fileio *fio, char ***nm, gmx_bool bRead, t_symtab *symtab)
2475 gmx_fio_do_int(fio, ls);
2476 *nm = get_symtab_handle(symtab, ls);
2480 ls = lookup_symtab(symtab, *nm);
2481 gmx_fio_do_int(fio, ls);
2485 static void do_strstr(t_fileio *fio, int nstr, char ***nm, gmx_bool bRead,
2490 for (j = 0; (j < nstr); j++)
2492 do_symstr(fio, &(nm[j]), bRead, symtab);
2496 static void do_resinfo(t_fileio *fio, int n, t_resinfo *ri, gmx_bool bRead,
2497 t_symtab *symtab, int file_version)
2501 for (j = 0; (j < n); j++)
2503 do_symstr(fio, &(ri[j].name), bRead, symtab);
2504 if (file_version >= 63)
2506 gmx_fio_do_int(fio, ri[j].nr);
2507 gmx_fio_do_uchar(fio, ri[j].ic);
2517 static void do_atoms(t_fileio *fio, t_atoms *atoms, gmx_bool bRead, t_symtab *symtab,
2519 gmx_groups_t *groups)
2523 gmx_fio_do_int(fio, atoms->nr);
2524 gmx_fio_do_int(fio, atoms->nres);
2525 if (file_version < 57)
2527 gmx_fio_do_int(fio, groups->ngrpname);
2528 for (i = 0; i < egcNR; i++)
2530 groups->ngrpnr[i] = atoms->nr;
2531 snew(groups->grpnr[i], groups->ngrpnr[i]);
2536 snew(atoms->atom, atoms->nr);
2537 snew(atoms->atomname, atoms->nr);
2538 snew(atoms->atomtype, atoms->nr);
2539 snew(atoms->atomtypeB, atoms->nr);
2540 snew(atoms->resinfo, atoms->nres);
2541 if (file_version < 57)
2543 snew(groups->grpname, groups->ngrpname);
2545 atoms->pdbinfo = NULL;
2547 for (i = 0; (i < atoms->nr); i++)
2549 do_atom(fio, &atoms->atom[i], egcNR, bRead, file_version, groups, i);
2551 do_strstr(fio, atoms->nr, atoms->atomname, bRead, symtab);
2552 if (bRead && (file_version <= 20))
2554 for (i = 0; i < atoms->nr; i++)
2556 atoms->atomtype[i] = put_symtab(symtab, "?");
2557 atoms->atomtypeB[i] = put_symtab(symtab, "?");
2562 do_strstr(fio, atoms->nr, atoms->atomtype, bRead, symtab);
2563 do_strstr(fio, atoms->nr, atoms->atomtypeB, bRead, symtab);
2565 do_resinfo(fio, atoms->nres, atoms->resinfo, bRead, symtab, file_version);
2567 if (file_version < 57)
2569 do_strstr(fio, groups->ngrpname, groups->grpname, bRead, symtab);
2571 do_grps(fio, egcNR, groups->grps, bRead, file_version);
2575 static void do_groups(t_fileio *fio, gmx_groups_t *groups,
2576 gmx_bool bRead, t_symtab *symtab,
2581 do_grps(fio, egcNR, groups->grps, bRead, file_version);
2582 gmx_fio_do_int(fio, groups->ngrpname);
2585 snew(groups->grpname, groups->ngrpname);
2587 do_strstr(fio, groups->ngrpname, groups->grpname, bRead, symtab);
2588 for (g = 0; g < egcNR; g++)
2590 gmx_fio_do_int(fio, groups->ngrpnr[g]);
2591 if (groups->ngrpnr[g] == 0)
2595 groups->grpnr[g] = NULL;
2602 snew(groups->grpnr[g], groups->ngrpnr[g]);
2604 gmx_fio_ndo_uchar(fio, groups->grpnr[g], groups->ngrpnr[g]);
2609 static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes, gmx_bool bRead,
2614 if (file_version > 25)
2616 gmx_fio_do_int(fio, atomtypes->nr);
2620 snew(atomtypes->radius, j);
2621 snew(atomtypes->vol, j);
2622 snew(atomtypes->surftens, j);
2623 snew(atomtypes->atomnumber, j);
2624 snew(atomtypes->gb_radius, j);
2625 snew(atomtypes->S_hct, j);
2627 gmx_fio_ndo_real(fio, atomtypes->radius, j);
2628 gmx_fio_ndo_real(fio, atomtypes->vol, j);
2629 gmx_fio_ndo_real(fio, atomtypes->surftens, j);
2630 if (file_version >= 40)
2632 gmx_fio_ndo_int(fio, atomtypes->atomnumber, j);
2634 if (file_version >= 60)
2636 gmx_fio_ndo_real(fio, atomtypes->gb_radius, j);
2637 gmx_fio_ndo_real(fio, atomtypes->S_hct, j);
2642 /* File versions prior to 26 cannot do GBSA,
2643 * so they dont use this structure
2646 atomtypes->radius = NULL;
2647 atomtypes->vol = NULL;
2648 atomtypes->surftens = NULL;
2649 atomtypes->atomnumber = NULL;
2650 atomtypes->gb_radius = NULL;
2651 atomtypes->S_hct = NULL;
2655 static void do_symtab(t_fileio *fio, t_symtab *symtab, gmx_bool bRead)
2661 gmx_fio_do_int(fio, symtab->nr);
2665 snew(symtab->symbuf, 1);
2666 symbuf = symtab->symbuf;
2667 symbuf->bufsize = nr;
2668 snew(symbuf->buf, nr);
2669 for (i = 0; (i < nr); i++)
2671 gmx_fio_do_string(fio, buf);
2672 symbuf->buf[i] = strdup(buf);
2677 symbuf = symtab->symbuf;
2678 while (symbuf != NULL)
2680 for (i = 0; (i < symbuf->bufsize) && (i < nr); i++)
2682 gmx_fio_do_string(fio, symbuf->buf[i]);
2685 symbuf = symbuf->next;
2689 gmx_fatal(FARGS, "nr of symtab strings left: %d", nr);
2694 static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
2696 int i, j, ngrid, gs, nelem;
2698 gmx_fio_do_int(fio, cmap_grid->ngrid);
2699 gmx_fio_do_int(fio, cmap_grid->grid_spacing);
2701 ngrid = cmap_grid->ngrid;
2702 gs = cmap_grid->grid_spacing;
2707 snew(cmap_grid->cmapdata, ngrid);
2709 for (i = 0; i < cmap_grid->ngrid; i++)
2711 snew(cmap_grid->cmapdata[i].cmap, 4*nelem);
2715 for (i = 0; i < cmap_grid->ngrid; i++)
2717 for (j = 0; j < nelem; j++)
2719 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4]);
2720 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+1]);
2721 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+2]);
2722 gmx_fio_do_real(fio, cmap_grid->cmapdata[i].cmap[j*4+3]);
2728 void tpx_make_chain_identifiers(t_atoms *atoms, t_block *mols)
2730 int m, a, a0, a1, r;
2734 /* We always assign a new chain number, but save the chain id characters
2735 * for larger molecules.
2737 #define CHAIN_MIN_ATOMS 15
2741 for (m = 0; m < mols->nr; m++)
2743 a0 = mols->index[m];
2744 a1 = mols->index[m+1];
2745 if ((a1-a0 >= CHAIN_MIN_ATOMS) && (chainid <= 'Z'))
2754 for (a = a0; a < a1; a++)
2756 atoms->resinfo[atoms->atom[a].resind].chainnum = chainnum;
2757 atoms->resinfo[atoms->atom[a].resind].chainid = c;
2762 /* Blank out the chain id if there was only one chain */
2765 for (r = 0; r < atoms->nres; r++)
2767 atoms->resinfo[r].chainid = ' ';
2772 static void do_moltype(t_fileio *fio, gmx_moltype_t *molt, gmx_bool bRead,
2773 t_symtab *symtab, int file_version,
2774 gmx_groups_t *groups)
2778 if (file_version >= 57)
2780 do_symstr(fio, &(molt->name), bRead, symtab);
2783 do_atoms(fio, &molt->atoms, bRead, symtab, file_version, groups);
2785 if (bRead && gmx_debug_at)
2787 pr_atoms(debug, 0, "atoms", &molt->atoms, TRUE);
2790 if (file_version >= 57)
2792 do_ilists(fio, molt->ilist, bRead, file_version);
2794 do_block(fio, &molt->cgs, bRead, file_version);
2795 if (bRead && gmx_debug_at)
2797 pr_block(debug, 0, "cgs", &molt->cgs, TRUE);
2801 /* This used to be in the atoms struct */
2802 do_blocka(fio, &molt->excls, bRead, file_version);
2805 static void do_molblock(t_fileio *fio, gmx_molblock_t *molb, gmx_bool bRead)
2809 gmx_fio_do_int(fio, molb->type);
2810 gmx_fio_do_int(fio, molb->nmol);
2811 gmx_fio_do_int(fio, molb->natoms_mol);
2812 /* Position restraint coordinates */
2813 gmx_fio_do_int(fio, molb->nposres_xA);
2814 if (molb->nposres_xA > 0)
2818 snew(molb->posres_xA, molb->nposres_xA);
2820 gmx_fio_ndo_rvec(fio, molb->posres_xA, molb->nposres_xA);
2822 gmx_fio_do_int(fio, molb->nposres_xB);
2823 if (molb->nposres_xB > 0)
2827 snew(molb->posres_xB, molb->nposres_xB);
2829 gmx_fio_ndo_rvec(fio, molb->posres_xB, molb->nposres_xB);
2834 static t_block mtop_mols(gmx_mtop_t *mtop)
2840 for (mb = 0; mb < mtop->nmolblock; mb++)
2842 mols.nr += mtop->molblock[mb].nmol;
2844 mols.nalloc_index = mols.nr + 1;
2845 snew(mols.index, mols.nalloc_index);
2850 for (mb = 0; mb < mtop->nmolblock; mb++)
2852 for (mol = 0; mol < mtop->molblock[mb].nmol; mol++)
2854 a += mtop->molblock[mb].natoms_mol;
2863 static void add_posres_molblock(gmx_mtop_t *mtop)
2868 gmx_molblock_t *molb;
2871 /* posres reference positions are stored in ip->posres (if present) and
2872 in ip->fbposres (if present). If normal and flat-bottomed posres are present,
2873 posres.pos0A are identical to fbposres.pos0. */
2874 il = &mtop->moltype[0].ilist[F_POSRES];
2875 ilfb = &mtop->moltype[0].ilist[F_FBPOSRES];
2876 if (il->nr == 0 && ilfb->nr == 0)
2882 for (i = 0; i < il->nr; i += 2)
2884 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2885 am = max(am, il->iatoms[i+1]);
2886 if (ip->posres.pos0B[XX] != ip->posres.pos0A[XX] ||
2887 ip->posres.pos0B[YY] != ip->posres.pos0A[YY] ||
2888 ip->posres.pos0B[ZZ] != ip->posres.pos0A[ZZ])
2893 /* This loop is required if we have only flat-bottomed posres:
2895 - bFE == FALSE (no B-state for flat-bottomed posres) */
2898 for (i = 0; i < ilfb->nr; i += 2)
2900 ip = &mtop->ffparams.iparams[ilfb->iatoms[i]];
2901 am = max(am, ilfb->iatoms[i+1]);
2904 /* Make the posres coordinate block end at a molecule end */
2906 while (am >= mtop->mols.index[mol+1])
2910 molb = &mtop->molblock[0];
2911 molb->nposres_xA = mtop->mols.index[mol+1];
2912 snew(molb->posres_xA, molb->nposres_xA);
2915 molb->nposres_xB = molb->nposres_xA;
2916 snew(molb->posres_xB, molb->nposres_xB);
2920 molb->nposres_xB = 0;
2922 for (i = 0; i < il->nr; i += 2)
2924 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2925 a = il->iatoms[i+1];
2926 molb->posres_xA[a][XX] = ip->posres.pos0A[XX];
2927 molb->posres_xA[a][YY] = ip->posres.pos0A[YY];
2928 molb->posres_xA[a][ZZ] = ip->posres.pos0A[ZZ];
2931 molb->posres_xB[a][XX] = ip->posres.pos0B[XX];
2932 molb->posres_xB[a][YY] = ip->posres.pos0B[YY];
2933 molb->posres_xB[a][ZZ] = ip->posres.pos0B[ZZ];
2938 /* If only flat-bottomed posres are present, take reference pos from them.
2939 Here: bFE == FALSE */
2940 for (i = 0; i < ilfb->nr; i += 2)
2942 ip = &mtop->ffparams.iparams[ilfb->iatoms[i]];
2943 a = ilfb->iatoms[i+1];
2944 molb->posres_xA[a][XX] = ip->fbposres.pos0[XX];
2945 molb->posres_xA[a][YY] = ip->fbposres.pos0[YY];
2946 molb->posres_xA[a][ZZ] = ip->fbposres.pos0[ZZ];
2951 static void set_disres_npair(gmx_mtop_t *mtop)
2958 ip = mtop->ffparams.iparams;
2960 for (mt = 0; mt < mtop->nmoltype; mt++)
2962 il = &mtop->moltype[mt].ilist[F_DISRES];
2967 for (i = 0; i < il->nr; i += 3)
2970 if (i+3 == il->nr || ip[a[i]].disres.label != ip[a[i+3]].disres.label)
2972 ip[a[i]].disres.npair = npair;
2980 static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop, gmx_bool bRead,
2990 do_symtab(fio, &(mtop->symtab), bRead);
2993 pr_symtab(debug, 0, "symtab", &mtop->symtab);
2996 do_symstr(fio, &(mtop->name), bRead, &(mtop->symtab));
2998 if (file_version >= 57)
3000 do_ffparams(fio, &mtop->ffparams, bRead, file_version);
3002 gmx_fio_do_int(fio, mtop->nmoltype);
3010 snew(mtop->moltype, mtop->nmoltype);
3011 if (file_version < 57)
3013 mtop->moltype[0].name = mtop->name;
3016 for (mt = 0; mt < mtop->nmoltype; mt++)
3018 do_moltype(fio, &mtop->moltype[mt], bRead, &mtop->symtab, file_version,
3022 if (file_version >= 57)
3024 gmx_fio_do_int(fio, mtop->nmolblock);
3028 mtop->nmolblock = 1;
3032 snew(mtop->molblock, mtop->nmolblock);
3034 if (file_version >= 57)
3036 for (mb = 0; mb < mtop->nmolblock; mb++)
3038 do_molblock(fio, &mtop->molblock[mb], bRead);
3040 gmx_fio_do_int(fio, mtop->natoms);
3044 mtop->molblock[0].type = 0;
3045 mtop->molblock[0].nmol = 1;
3046 mtop->molblock[0].natoms_mol = mtop->moltype[0].atoms.nr;
3047 mtop->molblock[0].nposres_xA = 0;
3048 mtop->molblock[0].nposres_xB = 0;
3051 do_atomtypes (fio, &(mtop->atomtypes), bRead, file_version);
3054 pr_atomtypes(debug, 0, "atomtypes", &mtop->atomtypes, TRUE);
3057 if (file_version < 57)
3059 /* Debug statements are inside do_idef */
3060 do_idef (fio, &mtop->ffparams, &mtop->moltype[0], bRead, file_version);
3061 mtop->natoms = mtop->moltype[0].atoms.nr;
3064 if (file_version >= 65)
3066 do_cmap(fio, &mtop->ffparams.cmap_grid, bRead);
3070 mtop->ffparams.cmap_grid.ngrid = 0;
3071 mtop->ffparams.cmap_grid.grid_spacing = 0;
3072 mtop->ffparams.cmap_grid.cmapdata = NULL;
3075 if (file_version >= 57)
3077 do_groups(fio, &mtop->groups, bRead, &(mtop->symtab), file_version);
3080 if (file_version < 57)
3082 do_block(fio, &mtop->moltype[0].cgs, bRead, file_version);
3083 if (bRead && gmx_debug_at)
3085 pr_block(debug, 0, "cgs", &mtop->moltype[0].cgs, TRUE);
3087 do_block(fio, &mtop->mols, bRead, file_version);
3088 /* Add the posres coordinates to the molblock */
3089 add_posres_molblock(mtop);
3093 if (file_version >= 57)
3095 done_block(&mtop->mols);
3096 mtop->mols = mtop_mols(mtop);
3100 pr_block(debug, 0, "mols", &mtop->mols, TRUE);
3104 if (file_version < 51)
3106 /* Here used to be the shake blocks */
3107 do_blocka(fio, &dumb, bRead, file_version);
3120 close_symtab(&(mtop->symtab));
3124 /* If TopOnlyOK is TRUE then we can read even future versions
3125 * of tpx files, provided the file_generation hasn't changed.
3126 * If it is FALSE, we need the inputrecord too, and bail out
3127 * if the file is newer than the program.
3129 * The version and generation if the topology (see top of this file)
3130 * are returned in the two last arguments.
3132 * If possible, we will read the inputrec even when TopOnlyOK is TRUE.
3134 static void do_tpxheader(t_fileio *fio, gmx_bool bRead, t_tpxheader *tpx,
3135 gmx_bool TopOnlyOK, int *file_version,
3136 int *file_generation)
3139 char file_tag[STRLEN];
3146 gmx_fio_checktype(fio);
3147 gmx_fio_setdebug(fio, bDebugMode());
3149 /* NEW! XDR tpb file */
3150 precision = sizeof(real);
3153 gmx_fio_do_string(fio, buf);
3154 if (strncmp(buf, "VERSION", 7))
3156 gmx_fatal(FARGS, "Can not read file %s,\n"
3157 " this file is from a Gromacs version which is older than 2.0\n"
3158 " Make a new one with grompp or use a gro or pdb file, if possible",
3159 gmx_fio_getname(fio));
3161 gmx_fio_do_int(fio, precision);
3162 bDouble = (precision == sizeof(double));
3163 if ((precision != sizeof(float)) && !bDouble)
3165 gmx_fatal(FARGS, "Unknown precision in file %s: real is %d bytes "
3166 "instead of %d or %d",
3167 gmx_fio_getname(fio), precision, sizeof(float), sizeof(double));
3169 gmx_fio_setprecision(fio, bDouble);
3170 fprintf(stderr, "Reading file %s, %s (%s precision)\n",
3171 gmx_fio_getname(fio), buf, bDouble ? "double" : "single");
3175 gmx_fio_write_string(fio, GromacsVersion());
3176 bDouble = (precision == sizeof(double));
3177 gmx_fio_setprecision(fio, bDouble);
3178 gmx_fio_do_int(fio, precision);
3180 sprintf(file_tag, "%s", tpx_tag);
3181 fgen = tpx_generation;
3184 /* Check versions! */
3185 gmx_fio_do_int(fio, fver);
3187 /* This is for backward compatibility with development versions 77-79
3188 * where the tag was, mistakenly, placed before the generation,
3189 * which would cause a segv instead of a proper error message
3190 * when reading the topology only from tpx with <77 code.
3192 if (fver >= 77 && fver <= 79)
3194 gmx_fio_do_string(fio, file_tag);
3199 gmx_fio_do_int(fio, fgen);
3208 gmx_fio_do_string(fio, file_tag);
3214 /* Versions before 77 don't have the tag, set it to release */
3215 sprintf(file_tag, "%s", TPX_TAG_RELEASE);
3218 if (strcmp(file_tag, tpx_tag) != 0)
3220 fprintf(stderr, "Note: file tpx tag '%s', software tpx tag '%s'\n",
3223 /* We only support reading tpx files with the same tag as the code
3224 * or tpx files with the release tag and with lower version number.
3226 if (!strcmp(file_tag, TPX_TAG_RELEASE) == 0 && fver < tpx_version)
3228 gmx_fatal(FARGS, "tpx tag/version mismatch: reading tpx file (%s) version %d, tag '%s' with program for tpx version %d, tag '%s'",
3229 gmx_fio_getname(fio), fver, file_tag,
3230 tpx_version, tpx_tag);
3235 if (file_version != NULL)
3237 *file_version = fver;
3239 if (file_generation != NULL)
3241 *file_generation = fgen;
3245 if ((fver <= tpx_incompatible_version) ||
3246 ((fver > tpx_version) && !TopOnlyOK) ||
3247 (fgen > tpx_generation) ||
3248 tpx_version == 80) /*80 was used by both 5.0-dev and 4.6-dev*/
3250 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program",
3251 gmx_fio_getname(fio), fver, tpx_version);
3254 do_section(fio, eitemHEADER, bRead);
3255 gmx_fio_do_int(fio, tpx->natoms);
3258 gmx_fio_do_int(fio, tpx->ngtc);
3266 gmx_fio_do_int(fio, idum);
3267 gmx_fio_do_real(fio, rdum);
3269 /*a better decision will eventually (5.0 or later) need to be made
3270 on how to treat the alchemical state of the system, which can now
3271 vary through a simulation, and cannot be completely described
3272 though a single lambda variable, or even a single state
3273 index. Eventually, should probably be a vector. MRS*/
3276 gmx_fio_do_int(fio, tpx->fep_state);
3278 gmx_fio_do_real(fio, tpx->lambda);
3279 gmx_fio_do_int(fio, tpx->bIr);
3280 gmx_fio_do_int(fio, tpx->bTop);
3281 gmx_fio_do_int(fio, tpx->bX);
3282 gmx_fio_do_int(fio, tpx->bV);
3283 gmx_fio_do_int(fio, tpx->bF);
3284 gmx_fio_do_int(fio, tpx->bBox);
3286 if ((fgen > tpx_generation))
3288 /* This can only happen if TopOnlyOK=TRUE */
3293 static int do_tpx(t_fileio *fio, gmx_bool bRead,
3294 t_inputrec *ir, t_state *state, rvec *f, gmx_mtop_t *mtop,
3295 gmx_bool bXVallocated)
3301 int file_version, file_generation;
3305 gmx_bool bPeriodicMols;
3309 tpx.natoms = state->natoms;
3310 tpx.ngtc = state->ngtc; /* need to add nnhpres here? */
3311 tpx.fep_state = state->fep_state;
3312 tpx.lambda = state->lambda[efptFEP];
3313 tpx.bIr = (ir != NULL);
3314 tpx.bTop = (mtop != NULL);
3315 tpx.bX = (state->x != NULL);
3316 tpx.bV = (state->v != NULL);
3317 tpx.bF = (f != NULL);
3321 TopOnlyOK = (ir == NULL);
3323 do_tpxheader(fio, bRead, &tpx, TopOnlyOK, &file_version, &file_generation);
3328 /* state->lambda = tpx.lambda;*/ /*remove this eventually? */
3329 /* The init_state calls initialize the Nose-Hoover xi integrals to zero */
3334 init_state(state, 0, tpx.ngtc, 0, 0, 0); /* nose-hoover chains */ /* eventually, need to add nnhpres here? */
3335 state->natoms = tpx.natoms;
3336 state->nalloc = tpx.natoms;
3342 init_state(state, tpx.natoms, tpx.ngtc, 0, 0, 0); /* nose-hoover chains */
3346 #define do_test(fio, b, p) if (bRead && (p != NULL) && !b) gmx_fatal(FARGS, "No %s in %s",#p, gmx_fio_getname(fio))
3348 do_test(fio, tpx.bBox, state->box);
3349 do_section(fio, eitemBOX, bRead);
3352 gmx_fio_ndo_rvec(fio, state->box, DIM);
3353 if (file_version >= 51)
3355 gmx_fio_ndo_rvec(fio, state->box_rel, DIM);
3359 /* We initialize box_rel after reading the inputrec */
3360 clear_mat(state->box_rel);
3362 if (file_version >= 28)
3364 gmx_fio_ndo_rvec(fio, state->boxv, DIM);
3365 if (file_version < 56)
3368 gmx_fio_ndo_rvec(fio, mdum, DIM);
3373 if (state->ngtc > 0 && file_version >= 28)
3376 /*ndo_double(state->nosehoover_xi,state->ngtc,bDum);*/
3377 /*ndo_double(state->nosehoover_vxi,state->ngtc,bDum);*/
3378 /*ndo_double(state->therm_integral,state->ngtc,bDum);*/
3379 snew(dumv, state->ngtc);
3380 if (file_version < 69)
3382 gmx_fio_ndo_real(fio, dumv, state->ngtc);
3384 /* These used to be the Berendsen tcoupl_lambda's */
3385 gmx_fio_ndo_real(fio, dumv, state->ngtc);
3389 /* Prior to tpx version 26, the inputrec was here.
3390 * I moved it to enable partial forward-compatibility
3391 * for analysis/viewer programs.
3393 if (file_version < 26)
3395 do_test(fio, tpx.bIr, ir);
3396 do_section(fio, eitemIR, bRead);
3401 do_inputrec(fio, ir, bRead, file_version,
3402 mtop ? &mtop->ffparams.fudgeQQ : NULL);
3405 pr_inputrec(debug, 0, "inputrec", ir, FALSE);
3410 do_inputrec(fio, &dum_ir, bRead, file_version,
3411 mtop ? &mtop->ffparams.fudgeQQ : NULL);
3414 pr_inputrec(debug, 0, "inputrec", &dum_ir, FALSE);
3416 done_inputrec(&dum_ir);
3422 do_test(fio, tpx.bTop, mtop);
3423 do_section(fio, eitemTOP, bRead);
3428 do_mtop(fio, mtop, bRead, file_version);
3432 do_mtop(fio, &dum_top, bRead, file_version);
3433 done_mtop(&dum_top, TRUE);
3436 do_test(fio, tpx.bX, state->x);
3437 do_section(fio, eitemX, bRead);
3442 state->flags |= (1<<estX);
3444 gmx_fio_ndo_rvec(fio, state->x, state->natoms);
3447 do_test(fio, tpx.bV, state->v);
3448 do_section(fio, eitemV, bRead);
3453 state->flags |= (1<<estV);
3455 gmx_fio_ndo_rvec(fio, state->v, state->natoms);
3458 do_test(fio, tpx.bF, f);
3459 do_section(fio, eitemF, bRead);
3462 gmx_fio_ndo_rvec(fio, f, state->natoms);
3465 /* Starting with tpx version 26, we have the inputrec
3466 * at the end of the file, so we can ignore it
3467 * if the file is never than the software (but still the
3468 * same generation - see comments at the top of this file.
3473 bPeriodicMols = FALSE;
3474 if (file_version >= 26)
3476 do_test(fio, tpx.bIr, ir);
3477 do_section(fio, eitemIR, bRead);
3480 if (file_version >= 53)
3482 /* Removed the pbc info from do_inputrec, since we always want it */
3486 bPeriodicMols = ir->bPeriodicMols;
3488 gmx_fio_do_int(fio, ePBC);
3489 gmx_fio_do_gmx_bool(fio, bPeriodicMols);
3491 if (file_generation <= tpx_generation && ir)
3493 do_inputrec(fio, ir, bRead, file_version, mtop ? &mtop->ffparams.fudgeQQ : NULL);
3496 pr_inputrec(debug, 0, "inputrec", ir, FALSE);
3498 if (file_version < 51)
3500 set_box_rel(ir, state);
3502 if (file_version < 53)
3505 bPeriodicMols = ir->bPeriodicMols;
3508 if (bRead && ir && file_version >= 53)
3510 /* We need to do this after do_inputrec, since that initializes ir */
3512 ir->bPeriodicMols = bPeriodicMols;
3521 if (state->ngtc == 0)
3523 /* Reading old version without tcoupl state data: set it */
3524 init_gtc_state(state, ir->opts.ngtc, 0, ir->opts.nhchainlength);
3526 if (tpx.bTop && mtop)
3528 if (file_version < 57)
3530 if (mtop->moltype[0].ilist[F_DISRES].nr > 0)
3532 ir->eDisre = edrSimple;
3536 ir->eDisre = edrNone;
3539 set_disres_npair(mtop);
3543 if (tpx.bTop && mtop)
3545 gmx_mtop_finalize(mtop);
3548 if (file_version >= 57)
3552 env = getenv("GMX_NOCHARGEGROUPS");
3555 sscanf(env, "%d", &ienv);
3556 fprintf(stderr, "\nFound env.var. GMX_NOCHARGEGROUPS = %d\n",
3561 "Will make single atomic charge groups in non-solvent%s\n",
3562 ienv > 1 ? " and solvent" : "");
3563 gmx_mtop_make_atomic_charge_groups(mtop, ienv == 1);
3565 fprintf(stderr, "\n");
3573 /************************************************************
3575 * The following routines are the exported ones
3577 ************************************************************/
3579 t_fileio *open_tpx(const char *fn, const char *mode)
3581 return gmx_fio_open(fn, mode);
3584 void close_tpx(t_fileio *fio)
3589 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
3590 int *file_version, int *file_generation)
3594 fio = open_tpx(fn, "r");
3595 do_tpxheader(fio, TRUE, tpx, TopOnlyOK, file_version, file_generation);
3599 void write_tpx_state(const char *fn,
3600 t_inputrec *ir, t_state *state, gmx_mtop_t *mtop)
3604 fio = open_tpx(fn, "w");
3605 do_tpx(fio, FALSE, ir, state, NULL, mtop, FALSE);
3609 void read_tpx_state(const char *fn,
3610 t_inputrec *ir, t_state *state, rvec *f, gmx_mtop_t *mtop)
3614 fio = open_tpx(fn, "r");
3615 do_tpx(fio, TRUE, ir, state, f, mtop, FALSE);
3619 int read_tpx(const char *fn,
3620 t_inputrec *ir, matrix box, int *natoms,
3621 rvec *x, rvec *v, rvec *f, gmx_mtop_t *mtop)
3629 fio = open_tpx(fn, "r");
3630 ePBC = do_tpx(fio, TRUE, ir, &state, f, mtop, TRUE);
3632 *natoms = state.natoms;
3635 copy_mat(state.box, box);
3644 int read_tpx_top(const char *fn,
3645 t_inputrec *ir, matrix box, int *natoms,
3646 rvec *x, rvec *v, rvec *f, t_topology *top)
3652 ePBC = read_tpx(fn, ir, box, natoms, x, v, f, &mtop);
3654 *top = gmx_mtop_t_to_t_topology(&mtop);
3659 gmx_bool fn2bTPX(const char *file)
3661 switch (fn2ftp(file))
3672 static void done_gmx_groups_t(gmx_groups_t *g)
3676 for (i = 0; (i < egcNR); i++)
3678 if (NULL != g->grps[i].nm_ind)
3680 sfree(g->grps[i].nm_ind);
3681 g->grps[i].nm_ind = NULL;
3683 if (NULL != g->grpnr[i])
3689 /* The contents of this array is in symtab, don't free it here */
3693 gmx_bool read_tps_conf(const char *infile, char *title, t_topology *top, int *ePBC,
3694 rvec **x, rvec **v, matrix box, gmx_bool bMass)
3697 int natoms, i, version, generation;
3698 gmx_bool bTop, bXNULL = FALSE;
3700 t_topology *topconv;
3703 bTop = fn2bTPX(infile);
3707 read_tpxheader(infile, &header, TRUE, &version, &generation);
3710 snew(*x, header.natoms);
3714 snew(*v, header.natoms);
3717 *ePBC = read_tpx(infile, NULL, box, &natoms,
3718 (x == NULL) ? NULL : *x, (v == NULL) ? NULL : *v, NULL, mtop);
3719 *top = gmx_mtop_t_to_t_topology(mtop);
3720 /* In this case we need to throw away the group data too */
3721 done_gmx_groups_t(&mtop->groups);
3723 strcpy(title, *top->name);
3724 tpx_make_chain_identifiers(&top->atoms, &top->mols);
3728 get_stx_coordnum(infile, &natoms);
3729 init_t_atoms(&top->atoms, natoms, (fn2ftp(infile) == efPDB));
3740 read_stx_conf(infile, title, &top->atoms, *x, (v == NULL) ? NULL : *v, ePBC, box);
3748 aps = gmx_atomprop_init();
3749 for (i = 0; (i < natoms); i++)
3751 if (!gmx_atomprop_query(aps, epropMass,
3752 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
3753 *top->atoms.atomname[i],
3754 &(top->atoms.atom[i].m)))
3758 fprintf(debug, "Can not find mass for atom %s %d %s, setting to 1\n",
3759 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
3760 top->atoms.resinfo[top->atoms.atom[i].resind].nr,
3761 *top->atoms.atomname[i]);
3765 gmx_atomprop_destroy(aps);
3767 top->idef.ntypes = -1;