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42 /* This file is completely threadsafe - keep it that way! */
44 #include <thread_mpi.h>
52 #include "gmx_fatal.h"
66 #include "mtop_util.h"
68 #define TPX_TAG_RELEASE "release"
70 /* This is the tag string which is stored in the tpx file.
71 * Change this if you want to change the tpx format in a feature branch.
72 * This ensures that there will not be different tpx formats around which
73 * can not be distinguished.
75 static const char *tpx_tag = TPX_TAG_RELEASE;
77 /* This number should be increased whenever the file format changes! */
78 static const int tpx_version = 83;
80 /* This number should only be increased when you edit the TOPOLOGY section
81 * or the HEADER of the tpx format.
82 * This way we can maintain forward compatibility too for all analysis tools
83 * and/or external programs that only need to know the atom/residue names,
84 * charges, and bond connectivity.
86 * It first appeared in tpx version 26, when I also moved the inputrecord
87 * to the end of the tpx file, so we can just skip it if we only
90 static const int tpx_generation = 24;
92 /* This number should be the most recent backwards incompatible version
93 * I.e., if this number is 9, we cannot read tpx version 9 with this code.
95 static const int tpx_incompatible_version = 9;
99 /* Struct used to maintain tpx compatibility when function types are added */
101 int fvnr; /* file version number in which the function type first appeared */
102 int ftype; /* function type */
106 *The entries should be ordered in:
107 * 1. ascending file version number
108 * 2. ascending function type number
110 /*static const t_ftupd ftupd[] = {
111 { 20, F_CUBICBONDS },
115 { 22, F_DISRESVIOL },
121 { 26, F_DIHRESVIOL },
122 { 30, F_CROSS_BOND_BONDS },
123 { 30, F_CROSS_BOND_ANGLES },
124 { 30, F_UREY_BRADLEY },
125 { 30, F_POLARIZATION },
129 *The entries should be ordered in:
130 * 1. ascending function type number
131 * 2. ascending file version number
133 /* question; what is the purpose of the commented code above? */
134 static const t_ftupd ftupd[] = {
135 { 20, F_CUBICBONDS },
140 { 43, F_TABBONDSNC },
141 { 70, F_RESTRBONDS },
142 { 76, F_LINEAR_ANGLES },
143 { 30, F_CROSS_BOND_BONDS },
144 { 30, F_CROSS_BOND_ANGLES },
145 { 30, F_UREY_BRADLEY },
146 { 34, F_QUARTIC_ANGLES },
156 { 72, F_NPSOLVATION },
158 { 41, F_LJC_PAIRS_NB },
161 { 32, F_COUL_RECIP },
163 { 30, F_POLARIZATION },
165 { 22, F_DISRESVIOL },
169 { 26, F_DIHRESVIOL },
174 { 46, F_ECONSERVED },
175 { 69, F_VTEMP_NOLONGERUSED},
178 { 76, F_ANHARM_POL },
181 { 79, F_DVDL_BONDED, },
182 { 79, F_DVDL_RESTRAINT },
183 { 79, F_DVDL_TEMPERATURE },
186 #define NFTUPD asize(ftupd)
188 /* Needed for backward compatibility */
191 static void _do_section(t_fileio *fio,int key,gmx_bool bRead,const char *src,
197 if (gmx_fio_getftp(fio) == efTPA) {
199 gmx_fio_write_string(fio,itemstr[key]);
200 bDbg = gmx_fio_getdebug(fio);
201 gmx_fio_setdebug(fio,FALSE);
202 gmx_fio_write_string(fio,comment_str[key]);
203 gmx_fio_setdebug(fio,bDbg);
206 if (gmx_fio_getdebug(fio))
207 fprintf(stderr,"Looking for section %s (%s, %d)",
208 itemstr[key],src,line);
211 gmx_fio_do_string(fio,buf);
212 } while ((gmx_strcasecmp(buf,itemstr[key]) != 0));
214 if (gmx_strcasecmp(buf,itemstr[key]) != 0)
215 gmx_fatal(FARGS,"\nCould not find section heading %s",itemstr[key]);
216 else if (gmx_fio_getdebug(fio))
217 fprintf(stderr," and found it\n");
222 #define do_section(fio,key,bRead) _do_section(fio,key,bRead,__FILE__,__LINE__)
224 /**************************************************************
226 * Now the higer level routines that do io of the structures and arrays
228 **************************************************************/
229 static void do_pullgrp(t_fileio *fio, t_pullgrp *pgrp, gmx_bool bRead,
235 gmx_fio_do_int(fio,pgrp->nat);
237 snew(pgrp->ind,pgrp->nat);
238 bDum=gmx_fio_ndo_int(fio,pgrp->ind,pgrp->nat);
239 gmx_fio_do_int(fio,pgrp->nweight);
241 snew(pgrp->weight,pgrp->nweight);
242 bDum=gmx_fio_ndo_real(fio,pgrp->weight,pgrp->nweight);
243 gmx_fio_do_int(fio,pgrp->pbcatom);
244 gmx_fio_do_rvec(fio,pgrp->vec);
245 gmx_fio_do_rvec(fio,pgrp->init);
246 gmx_fio_do_real(fio,pgrp->rate);
247 gmx_fio_do_real(fio,pgrp->k);
248 if (file_version >= 56) {
249 gmx_fio_do_real(fio,pgrp->kB);
255 static void do_expandedvals(t_fileio *fio,t_expanded *expand,t_lambda *fepvals, gmx_bool bRead, int file_version)
257 /* i is used in the ndo_double macro*/
262 int n_lambda=fepvals->n_lambda;
264 /* reset the lambda calculation window */
265 fepvals->lambda_start_n = 0;
266 fepvals->lambda_stop_n = n_lambda;
267 if (file_version >= 79)
273 snew(expand->init_lambda_weights,n_lambda);
275 bDum=gmx_fio_ndo_real(fio,expand->init_lambda_weights,n_lambda);
276 gmx_fio_do_gmx_bool(fio,expand->bInit_weights);
279 gmx_fio_do_int(fio,expand->nstexpanded);
280 gmx_fio_do_int(fio,expand->elmcmove);
281 gmx_fio_do_int(fio,expand->elamstats);
282 gmx_fio_do_int(fio,expand->lmc_repeats);
283 gmx_fio_do_int(fio,expand->gibbsdeltalam);
284 gmx_fio_do_int(fio,expand->lmc_forced_nstart);
285 gmx_fio_do_int(fio,expand->lmc_seed);
286 gmx_fio_do_real(fio,expand->mc_temp);
287 gmx_fio_do_int(fio,expand->bSymmetrizedTMatrix);
288 gmx_fio_do_int(fio,expand->nstTij);
289 gmx_fio_do_int(fio,expand->minvarmin);
290 gmx_fio_do_int(fio,expand->c_range);
291 gmx_fio_do_real(fio,expand->wl_scale);
292 gmx_fio_do_real(fio,expand->wl_ratio);
293 gmx_fio_do_real(fio,expand->init_wl_delta);
294 gmx_fio_do_gmx_bool(fio,expand->bWLoneovert);
295 gmx_fio_do_int(fio,expand->elmceq);
296 gmx_fio_do_int(fio,expand->equil_steps);
297 gmx_fio_do_int(fio,expand->equil_samples);
298 gmx_fio_do_int(fio,expand->equil_n_at_lam);
299 gmx_fio_do_real(fio,expand->equil_wl_delta);
300 gmx_fio_do_real(fio,expand->equil_ratio);
304 static void do_simtempvals(t_fileio *fio,t_simtemp *simtemp, int n_lambda, gmx_bool bRead,
309 if (file_version >= 79)
311 gmx_fio_do_int(fio,simtemp->eSimTempScale);
312 gmx_fio_do_real(fio,simtemp->simtemp_high);
313 gmx_fio_do_real(fio,simtemp->simtemp_low);
318 snew(simtemp->temperatures,n_lambda);
320 bDum=gmx_fio_ndo_real(fio,simtemp->temperatures,n_lambda);
325 static void do_fepvals(t_fileio *fio,t_lambda *fepvals,gmx_bool bRead, int file_version)
327 /* i is defined in the ndo_double macro; use g to iterate. */
333 /* free energy values */
335 if (file_version >= 79)
337 gmx_fio_do_int(fio,fepvals->init_fep_state);
338 gmx_fio_do_double(fio,fepvals->init_lambda);
339 gmx_fio_do_double(fio,fepvals->delta_lambda);
341 else if (file_version >= 59) {
342 gmx_fio_do_double(fio,fepvals->init_lambda);
343 gmx_fio_do_double(fio,fepvals->delta_lambda);
345 gmx_fio_do_real(fio,rdum);
346 fepvals->init_lambda = rdum;
347 gmx_fio_do_real(fio,rdum);
348 fepvals->delta_lambda = rdum;
350 if (file_version >= 79)
352 gmx_fio_do_int(fio,fepvals->n_lambda);
355 snew(fepvals->all_lambda,efptNR);
357 for (g=0;g<efptNR;g++)
359 if (fepvals->n_lambda > 0) {
362 snew(fepvals->all_lambda[g],fepvals->n_lambda);
364 bDum=gmx_fio_ndo_double(fio,fepvals->all_lambda[g],fepvals->n_lambda);
365 bDum=gmx_fio_ndo_int(fio,fepvals->separate_dvdl,efptNR);
367 else if (fepvals->init_lambda >= 0)
369 fepvals->separate_dvdl[efptFEP] = TRUE;
373 else if (file_version >= 64)
375 gmx_fio_do_int(fio,fepvals->n_lambda);
380 snew(fepvals->all_lambda,efptNR);
381 /* still allocate the all_lambda array's contents. */
382 for(g=0;g<efptNR;g++)
384 if (fepvals->n_lambda > 0) {
385 snew(fepvals->all_lambda[g],fepvals->n_lambda);
389 bDum=gmx_fio_ndo_double(fio,fepvals->all_lambda[efptFEP],
391 if (fepvals->init_lambda >= 0)
395 fepvals->separate_dvdl[efptFEP] = TRUE;
399 /* copy the contents of the efptFEP lambda component to all
400 the other components */
401 for(g=0;g<efptNR;g++)
403 for(h=0;h<fepvals->n_lambda;h++)
407 fepvals->all_lambda[g][h] =
408 fepvals->all_lambda[efptFEP][h];
417 fepvals->n_lambda = 0;
418 fepvals->all_lambda = NULL;
419 if (fepvals->init_lambda >= 0)
421 fepvals->separate_dvdl[efptFEP] = TRUE;
424 if (file_version >= 13)
426 gmx_fio_do_real(fio,fepvals->sc_alpha);
430 fepvals->sc_alpha = 0;
432 if (file_version >= 38)
434 gmx_fio_do_int(fio,fepvals->sc_power);
438 fepvals->sc_power = 2;
440 if (file_version >= 79)
442 gmx_fio_do_real(fio,fepvals->sc_r_power);
446 fepvals->sc_r_power = 6.0;
448 if (file_version >= 15)
450 gmx_fio_do_real(fio,fepvals->sc_sigma);
454 fepvals->sc_sigma = 0.3;
458 if (file_version >= 71)
460 fepvals->sc_sigma_min = fepvals->sc_sigma;
464 fepvals->sc_sigma_min = 0;
467 if (file_version >= 79)
469 gmx_fio_do_int(fio,fepvals->bScCoul);
473 fepvals->bScCoul = TRUE;
475 if (file_version >= 64) {
476 gmx_fio_do_int(fio,fepvals->nstdhdl);
478 fepvals->nstdhdl = 1;
481 if (file_version >= 73)
483 gmx_fio_do_int(fio, fepvals->separate_dhdl_file);
484 gmx_fio_do_int(fio, fepvals->dhdl_derivatives);
488 fepvals->separate_dhdl_file = esepdhdlfileYES;
489 fepvals->dhdl_derivatives = edhdlderivativesYES;
491 if (file_version >= 71)
493 gmx_fio_do_int(fio,fepvals->dh_hist_size);
494 gmx_fio_do_double(fio,fepvals->dh_hist_spacing);
498 fepvals->dh_hist_size = 0;
499 fepvals->dh_hist_spacing = 0.1;
501 if (file_version >= 79)
503 gmx_fio_do_int(fio,fepvals->bPrintEnergy);
507 fepvals->bPrintEnergy = FALSE;
510 /* handle lambda_neighbors */
511 if (file_version >= 83)
513 gmx_fio_do_int(fio,fepvals->lambda_neighbors);
514 if ( (fepvals->lambda_neighbors >= 0) && (fepvals->init_fep_state>=0) &&
515 (fepvals->init_lambda < 0) )
517 fepvals->lambda_start_n = (fepvals->init_fep_state -
518 fepvals->lambda_neighbors);
519 fepvals->lambda_stop_n = (fepvals->init_fep_state +
520 fepvals->lambda_neighbors + 1);
521 if (fepvals->lambda_start_n < 0)
523 fepvals->lambda_start_n = 0;;
525 if (fepvals->lambda_stop_n >= fepvals->n_lambda)
527 fepvals->lambda_stop_n = fepvals->n_lambda;
532 fepvals->lambda_start_n = 0;
533 fepvals->lambda_stop_n = fepvals->n_lambda;
538 fepvals->lambda_start_n = 0;
539 fepvals->lambda_stop_n = fepvals->n_lambda;
543 static void do_pull(t_fileio *fio, t_pull *pull,gmx_bool bRead, int file_version)
547 gmx_fio_do_int(fio,pull->ngrp);
548 gmx_fio_do_int(fio,pull->eGeom);
549 gmx_fio_do_ivec(fio,pull->dim);
550 gmx_fio_do_real(fio,pull->cyl_r1);
551 gmx_fio_do_real(fio,pull->cyl_r0);
552 gmx_fio_do_real(fio,pull->constr_tol);
553 gmx_fio_do_int(fio,pull->nstxout);
554 gmx_fio_do_int(fio,pull->nstfout);
556 snew(pull->grp,pull->ngrp+1);
557 for(g=0; g<pull->ngrp+1; g++)
558 do_pullgrp(fio,&pull->grp[g],bRead,file_version);
562 static void do_rotgrp(t_fileio *fio, t_rotgrp *rotg,gmx_bool bRead, int file_version)
567 gmx_fio_do_int(fio,rotg->eType);
568 gmx_fio_do_int(fio,rotg->bMassW);
569 gmx_fio_do_int(fio,rotg->nat);
571 snew(rotg->ind,rotg->nat);
572 gmx_fio_ndo_int(fio,rotg->ind,rotg->nat);
574 snew(rotg->x_ref,rotg->nat);
575 gmx_fio_ndo_rvec(fio,rotg->x_ref,rotg->nat);
576 gmx_fio_do_rvec(fio,rotg->vec);
577 gmx_fio_do_rvec(fio,rotg->pivot);
578 gmx_fio_do_real(fio,rotg->rate);
579 gmx_fio_do_real(fio,rotg->k);
580 gmx_fio_do_real(fio,rotg->slab_dist);
581 gmx_fio_do_real(fio,rotg->min_gaussian);
582 gmx_fio_do_real(fio,rotg->eps);
583 gmx_fio_do_int(fio,rotg->eFittype);
584 gmx_fio_do_int(fio,rotg->PotAngle_nstep);
585 gmx_fio_do_real(fio,rotg->PotAngle_step);
588 static void do_rot(t_fileio *fio, t_rot *rot,gmx_bool bRead, int file_version)
592 gmx_fio_do_int(fio,rot->ngrp);
593 gmx_fio_do_int(fio,rot->nstrout);
594 gmx_fio_do_int(fio,rot->nstsout);
596 snew(rot->grp,rot->ngrp);
597 for(g=0; g<rot->ngrp; g++)
598 do_rotgrp(fio, &rot->grp[g],bRead,file_version);
602 static void do_inputrec(t_fileio *fio, t_inputrec *ir,gmx_bool bRead,
603 int file_version, real *fudgeQQ)
605 int i,j,k,*tmp,idum=0;
610 real zerotemptime,finish_t,init_temp,finish_temp;
612 if (file_version != tpx_version)
614 /* Give a warning about features that are not accessible */
615 fprintf(stderr,"Note: file tpx version %d, software tpx version %d\n",
616 file_version,tpx_version);
624 if (file_version == 0)
629 /* Basic inputrec stuff */
630 gmx_fio_do_int(fio,ir->eI);
631 if (file_version >= 62) {
632 gmx_fio_do_gmx_large_int(fio, ir->nsteps);
634 gmx_fio_do_int(fio,idum);
637 if(file_version > 25) {
638 if (file_version >= 62) {
639 gmx_fio_do_gmx_large_int(fio, ir->init_step);
641 gmx_fio_do_int(fio,idum);
642 ir->init_step = idum;
648 if(file_version >= 58)
649 gmx_fio_do_int(fio,ir->simulation_part);
651 ir->simulation_part=1;
653 if (file_version >= 67) {
654 gmx_fio_do_int(fio,ir->nstcalcenergy);
656 ir->nstcalcenergy = 1;
658 if (file_version < 53) {
659 /* The pbc info has been moved out of do_inputrec,
660 * since we always want it, also without reading the inputrec.
662 gmx_fio_do_int(fio,ir->ePBC);
663 if ((file_version <= 15) && (ir->ePBC == 2))
665 if (file_version >= 45) {
666 gmx_fio_do_int(fio,ir->bPeriodicMols);
670 ir->bPeriodicMols = TRUE;
672 ir->bPeriodicMols = FALSE;
676 if (file_version >= 80)
678 gmx_fio_do_int(fio,ir->cutoff_scheme);
682 ir->cutoff_scheme = ecutsGROUP;
684 gmx_fio_do_int(fio,ir->ns_type);
685 gmx_fio_do_int(fio,ir->nstlist);
686 gmx_fio_do_int(fio,ir->ndelta);
687 if (file_version < 41) {
688 gmx_fio_do_int(fio,idum);
689 gmx_fio_do_int(fio,idum);
691 if (file_version >= 45)
692 gmx_fio_do_real(fio,ir->rtpi);
695 gmx_fio_do_int(fio,ir->nstcomm);
696 if (file_version > 34)
697 gmx_fio_do_int(fio,ir->comm_mode);
698 else if (ir->nstcomm < 0)
699 ir->comm_mode = ecmANGULAR;
701 ir->comm_mode = ecmLINEAR;
702 ir->nstcomm = abs(ir->nstcomm);
704 if(file_version > 25)
705 gmx_fio_do_int(fio,ir->nstcheckpoint);
709 gmx_fio_do_int(fio,ir->nstcgsteep);
712 gmx_fio_do_int(fio,ir->nbfgscorr);
716 gmx_fio_do_int(fio,ir->nstlog);
717 gmx_fio_do_int(fio,ir->nstxout);
718 gmx_fio_do_int(fio,ir->nstvout);
719 gmx_fio_do_int(fio,ir->nstfout);
720 gmx_fio_do_int(fio,ir->nstenergy);
721 gmx_fio_do_int(fio,ir->nstxtcout);
722 if (file_version >= 59) {
723 gmx_fio_do_double(fio,ir->init_t);
724 gmx_fio_do_double(fio,ir->delta_t);
726 gmx_fio_do_real(fio,rdum);
728 gmx_fio_do_real(fio,rdum);
731 gmx_fio_do_real(fio,ir->xtcprec);
732 if (file_version < 19) {
733 gmx_fio_do_int(fio,idum);
734 gmx_fio_do_int(fio,idum);
736 if(file_version < 18)
737 gmx_fio_do_int(fio,idum);
738 if (file_version >= 80) {
739 gmx_fio_do_real(fio,ir->verletbuf_drift);
741 ir->verletbuf_drift = 0;
743 gmx_fio_do_real(fio,ir->rlist);
744 if (file_version >= 67) {
745 gmx_fio_do_real(fio,ir->rlistlong);
747 if(file_version >= 82)
749 gmx_fio_do_int(fio,ir->nstcalclr);
753 /* Calculate at NS steps */
754 ir->nstcalclr = ir->nstlist;
756 gmx_fio_do_int(fio,ir->coulombtype);
757 if (file_version < 32 && ir->coulombtype == eelRF)
758 ir->coulombtype = eelRF_NEC;
759 if (file_version >= 81)
761 gmx_fio_do_int(fio,ir->coulomb_modifier);
765 ir->coulomb_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
767 gmx_fio_do_real(fio,ir->rcoulomb_switch);
768 gmx_fio_do_real(fio,ir->rcoulomb);
769 gmx_fio_do_int(fio,ir->vdwtype);
770 if (file_version >= 81)
772 gmx_fio_do_int(fio,ir->vdw_modifier);
776 ir->vdw_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
778 gmx_fio_do_real(fio,ir->rvdw_switch);
779 gmx_fio_do_real(fio,ir->rvdw);
780 if (file_version < 67) {
781 ir->rlistlong = max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb));
783 gmx_fio_do_int(fio,ir->eDispCorr);
784 gmx_fio_do_real(fio,ir->epsilon_r);
785 if (file_version >= 37) {
786 gmx_fio_do_real(fio,ir->epsilon_rf);
788 if (EEL_RF(ir->coulombtype)) {
789 ir->epsilon_rf = ir->epsilon_r;
792 ir->epsilon_rf = 1.0;
795 if (file_version >= 29)
796 gmx_fio_do_real(fio,ir->tabext);
800 if(file_version > 25) {
801 gmx_fio_do_int(fio,ir->gb_algorithm);
802 gmx_fio_do_int(fio,ir->nstgbradii);
803 gmx_fio_do_real(fio,ir->rgbradii);
804 gmx_fio_do_real(fio,ir->gb_saltconc);
805 gmx_fio_do_int(fio,ir->implicit_solvent);
807 ir->gb_algorithm=egbSTILL;
811 ir->implicit_solvent=eisNO;
815 gmx_fio_do_real(fio,ir->gb_epsilon_solvent);
816 gmx_fio_do_real(fio,ir->gb_obc_alpha);
817 gmx_fio_do_real(fio,ir->gb_obc_beta);
818 gmx_fio_do_real(fio,ir->gb_obc_gamma);
821 gmx_fio_do_real(fio,ir->gb_dielectric_offset);
822 gmx_fio_do_int(fio,ir->sa_algorithm);
826 ir->gb_dielectric_offset = 0.009;
827 ir->sa_algorithm = esaAPPROX;
829 gmx_fio_do_real(fio,ir->sa_surface_tension);
831 /* Override sa_surface_tension if it is not changed in the mpd-file */
832 if(ir->sa_surface_tension<0)
834 if(ir->gb_algorithm==egbSTILL)
836 ir->sa_surface_tension = 0.0049 * 100 * CAL2JOULE;
838 else if(ir->gb_algorithm==egbHCT || ir->gb_algorithm==egbOBC)
840 ir->sa_surface_tension = 0.0054 * 100 * CAL2JOULE;
847 /* Better use sensible values than insane (0.0) ones... */
848 ir->gb_epsilon_solvent = 80;
849 ir->gb_obc_alpha = 1.0;
850 ir->gb_obc_beta = 0.8;
851 ir->gb_obc_gamma = 4.85;
852 ir->sa_surface_tension = 2.092;
856 if (file_version >= 80)
858 gmx_fio_do_real(fio,ir->fourier_spacing);
862 ir->fourier_spacing = 0.0;
864 gmx_fio_do_int(fio,ir->nkx);
865 gmx_fio_do_int(fio,ir->nky);
866 gmx_fio_do_int(fio,ir->nkz);
867 gmx_fio_do_int(fio,ir->pme_order);
868 gmx_fio_do_real(fio,ir->ewald_rtol);
870 if (file_version >=24)
871 gmx_fio_do_int(fio,ir->ewald_geometry);
873 ir->ewald_geometry=eewg3D;
875 if (file_version <=17) {
876 ir->epsilon_surface=0;
877 if (file_version==17)
878 gmx_fio_do_int(fio,idum);
881 gmx_fio_do_real(fio,ir->epsilon_surface);
883 gmx_fio_do_gmx_bool(fio,ir->bOptFFT);
885 gmx_fio_do_gmx_bool(fio,ir->bContinuation);
886 gmx_fio_do_int(fio,ir->etc);
887 /* before version 18, ir->etc was a gmx_bool (ir->btc),
888 * but the values 0 and 1 still mean no and
889 * berendsen temperature coupling, respectively.
891 if (file_version >= 79) {
892 gmx_fio_do_gmx_bool(fio,ir->bPrintNHChains);
894 if (file_version >= 71)
896 gmx_fio_do_int(fio,ir->nsttcouple);
900 ir->nsttcouple = ir->nstcalcenergy;
902 if (file_version <= 15)
904 gmx_fio_do_int(fio,idum);
906 if (file_version <=17)
908 gmx_fio_do_int(fio,ir->epct);
909 if (file_version <= 15)
913 ir->epct = epctSURFACETENSION;
915 gmx_fio_do_int(fio,idum);
918 /* we have removed the NO alternative at the beginning */
922 ir->epct=epctISOTROPIC;
926 ir->epc=epcBERENDSEN;
931 gmx_fio_do_int(fio,ir->epc);
932 gmx_fio_do_int(fio,ir->epct);
934 if (file_version >= 71)
936 gmx_fio_do_int(fio,ir->nstpcouple);
940 ir->nstpcouple = ir->nstcalcenergy;
942 gmx_fio_do_real(fio,ir->tau_p);
943 if (file_version <= 15) {
944 gmx_fio_do_rvec(fio,vdum);
945 clear_mat(ir->ref_p);
947 ir->ref_p[i][i] = vdum[i];
949 gmx_fio_do_rvec(fio,ir->ref_p[XX]);
950 gmx_fio_do_rvec(fio,ir->ref_p[YY]);
951 gmx_fio_do_rvec(fio,ir->ref_p[ZZ]);
953 if (file_version <= 15) {
954 gmx_fio_do_rvec(fio,vdum);
955 clear_mat(ir->compress);
957 ir->compress[i][i] = vdum[i];
960 gmx_fio_do_rvec(fio,ir->compress[XX]);
961 gmx_fio_do_rvec(fio,ir->compress[YY]);
962 gmx_fio_do_rvec(fio,ir->compress[ZZ]);
964 if (file_version >= 47) {
965 gmx_fio_do_int(fio,ir->refcoord_scaling);
966 gmx_fio_do_rvec(fio,ir->posres_com);
967 gmx_fio_do_rvec(fio,ir->posres_comB);
969 ir->refcoord_scaling = erscNO;
970 clear_rvec(ir->posres_com);
971 clear_rvec(ir->posres_comB);
973 if((file_version > 25) && (file_version < 79))
974 gmx_fio_do_int(fio,ir->andersen_seed);
977 if(file_version < 26) {
978 gmx_fio_do_gmx_bool(fio,bSimAnn);
979 gmx_fio_do_real(fio,zerotemptime);
982 if (file_version < 37)
983 gmx_fio_do_real(fio,rdum);
985 gmx_fio_do_real(fio,ir->shake_tol);
986 if (file_version < 54)
987 gmx_fio_do_real(fio,*fudgeQQ);
989 gmx_fio_do_int(fio,ir->efep);
990 if (file_version <= 14 && ir->efep != efepNO)
994 do_fepvals(fio,ir->fepvals,bRead,file_version);
996 if (file_version >= 79)
998 gmx_fio_do_gmx_bool(fio,ir->bSimTemp);
1001 ir->bSimTemp = TRUE;
1006 ir->bSimTemp = FALSE;
1010 do_simtempvals(fio,ir->simtempvals,ir->fepvals->n_lambda,bRead,file_version);
1013 if (file_version >= 79)
1015 gmx_fio_do_gmx_bool(fio,ir->bExpanded);
1018 ir->bExpanded = TRUE;
1022 ir->bExpanded = FALSE;
1027 do_expandedvals(fio,ir->expandedvals,ir->fepvals,bRead,file_version);
1029 if (file_version >= 57) {
1030 gmx_fio_do_int(fio,ir->eDisre);
1032 gmx_fio_do_int(fio,ir->eDisreWeighting);
1033 if (file_version < 22) {
1034 if (ir->eDisreWeighting == 0)
1035 ir->eDisreWeighting = edrwEqual;
1037 ir->eDisreWeighting = edrwConservative;
1039 gmx_fio_do_gmx_bool(fio,ir->bDisreMixed);
1040 gmx_fio_do_real(fio,ir->dr_fc);
1041 gmx_fio_do_real(fio,ir->dr_tau);
1042 gmx_fio_do_int(fio,ir->nstdisreout);
1043 if (file_version >= 22) {
1044 gmx_fio_do_real(fio,ir->orires_fc);
1045 gmx_fio_do_real(fio,ir->orires_tau);
1046 gmx_fio_do_int(fio,ir->nstorireout);
1050 ir->nstorireout = 0;
1052 if(file_version >= 26 && file_version < 79) {
1053 gmx_fio_do_real(fio,ir->dihre_fc);
1054 if (file_version < 56)
1056 gmx_fio_do_real(fio,rdum);
1057 gmx_fio_do_int(fio,idum);
1063 gmx_fio_do_real(fio,ir->em_stepsize);
1064 gmx_fio_do_real(fio,ir->em_tol);
1065 if (file_version >= 22)
1066 gmx_fio_do_gmx_bool(fio,ir->bShakeSOR);
1068 ir->bShakeSOR = TRUE;
1069 if (file_version >= 11)
1070 gmx_fio_do_int(fio,ir->niter);
1073 fprintf(stderr,"Note: niter not in run input file, setting it to %d\n",
1076 if (file_version >= 21)
1077 gmx_fio_do_real(fio,ir->fc_stepsize);
1079 ir->fc_stepsize = 0;
1080 gmx_fio_do_int(fio,ir->eConstrAlg);
1081 gmx_fio_do_int(fio,ir->nProjOrder);
1082 gmx_fio_do_real(fio,ir->LincsWarnAngle);
1083 if (file_version <= 14)
1084 gmx_fio_do_int(fio,idum);
1085 if (file_version >=26)
1086 gmx_fio_do_int(fio,ir->nLincsIter);
1089 fprintf(stderr,"Note: nLincsIter not in run input file, setting it to %d\n",
1092 if (file_version < 33)
1093 gmx_fio_do_real(fio,bd_temp);
1094 gmx_fio_do_real(fio,ir->bd_fric);
1095 gmx_fio_do_int(fio,ir->ld_seed);
1096 if (file_version >= 33) {
1097 for(i=0; i<DIM; i++)
1098 gmx_fio_do_rvec(fio,ir->deform[i]);
1100 for(i=0; i<DIM; i++)
1101 clear_rvec(ir->deform[i]);
1103 if (file_version >= 14)
1104 gmx_fio_do_real(fio,ir->cos_accel);
1107 gmx_fio_do_int(fio,ir->userint1);
1108 gmx_fio_do_int(fio,ir->userint2);
1109 gmx_fio_do_int(fio,ir->userint3);
1110 gmx_fio_do_int(fio,ir->userint4);
1111 gmx_fio_do_real(fio,ir->userreal1);
1112 gmx_fio_do_real(fio,ir->userreal2);
1113 gmx_fio_do_real(fio,ir->userreal3);
1114 gmx_fio_do_real(fio,ir->userreal4);
1117 if (file_version >= 77) {
1118 gmx_fio_do_gmx_bool(fio,ir->bAdress);
1120 if (bRead) snew(ir->adress, 1);
1121 gmx_fio_do_int(fio,ir->adress->type);
1122 gmx_fio_do_real(fio,ir->adress->const_wf);
1123 gmx_fio_do_real(fio,ir->adress->ex_width);
1124 gmx_fio_do_real(fio,ir->adress->hy_width);
1125 gmx_fio_do_int(fio,ir->adress->icor);
1126 gmx_fio_do_int(fio,ir->adress->site);
1127 gmx_fio_do_rvec(fio,ir->adress->refs);
1128 gmx_fio_do_int(fio,ir->adress->n_tf_grps);
1129 gmx_fio_do_real(fio, ir->adress->ex_forcecap);
1130 gmx_fio_do_int(fio, ir->adress->n_energy_grps);
1131 gmx_fio_do_int(fio,ir->adress->do_hybridpairs);
1133 if (bRead)snew(ir->adress->tf_table_index,ir->adress->n_tf_grps);
1134 if (ir->adress->n_tf_grps > 0) {
1135 bDum=gmx_fio_ndo_int(fio,ir->adress->tf_table_index,ir->adress->n_tf_grps);
1137 if (bRead)snew(ir->adress->group_explicit,ir->adress->n_energy_grps);
1138 if (ir->adress->n_energy_grps > 0) {
1139 bDum=gmx_fio_ndo_int(fio, ir->adress->group_explicit,ir->adress->n_energy_grps);
1143 ir->bAdress = FALSE;
1147 if (file_version >= 48) {
1148 gmx_fio_do_int(fio,ir->ePull);
1149 if (ir->ePull != epullNO) {
1152 do_pull(fio, ir->pull,bRead,file_version);
1155 ir->ePull = epullNO;
1158 /* Enforced rotation */
1159 if (file_version >= 74) {
1160 gmx_fio_do_int(fio,ir->bRot);
1161 if (ir->bRot == TRUE) {
1164 do_rot(fio, ir->rot,bRead,file_version);
1171 gmx_fio_do_int(fio,ir->opts.ngtc);
1172 if (file_version >= 69) {
1173 gmx_fio_do_int(fio,ir->opts.nhchainlength);
1175 ir->opts.nhchainlength = 1;
1177 gmx_fio_do_int(fio,ir->opts.ngacc);
1178 gmx_fio_do_int(fio,ir->opts.ngfrz);
1179 gmx_fio_do_int(fio,ir->opts.ngener);
1182 snew(ir->opts.nrdf, ir->opts.ngtc);
1183 snew(ir->opts.ref_t, ir->opts.ngtc);
1184 snew(ir->opts.annealing, ir->opts.ngtc);
1185 snew(ir->opts.anneal_npoints, ir->opts.ngtc);
1186 snew(ir->opts.anneal_time, ir->opts.ngtc);
1187 snew(ir->opts.anneal_temp, ir->opts.ngtc);
1188 snew(ir->opts.tau_t, ir->opts.ngtc);
1189 snew(ir->opts.nFreeze,ir->opts.ngfrz);
1190 snew(ir->opts.acc, ir->opts.ngacc);
1191 snew(ir->opts.egp_flags,ir->opts.ngener*ir->opts.ngener);
1193 if (ir->opts.ngtc > 0) {
1194 if (bRead && file_version<13) {
1195 snew(tmp,ir->opts.ngtc);
1196 bDum=gmx_fio_ndo_int(fio,tmp, ir->opts.ngtc);
1197 for(i=0; i<ir->opts.ngtc; i++)
1198 ir->opts.nrdf[i] = tmp[i];
1201 bDum=gmx_fio_ndo_real(fio,ir->opts.nrdf, ir->opts.ngtc);
1203 bDum=gmx_fio_ndo_real(fio,ir->opts.ref_t,ir->opts.ngtc);
1204 bDum=gmx_fio_ndo_real(fio,ir->opts.tau_t,ir->opts.ngtc);
1205 if (file_version<33 && ir->eI==eiBD) {
1206 for(i=0; i<ir->opts.ngtc; i++)
1207 ir->opts.tau_t[i] = bd_temp;
1210 if (ir->opts.ngfrz > 0)
1211 bDum=gmx_fio_ndo_ivec(fio,ir->opts.nFreeze,ir->opts.ngfrz);
1212 if (ir->opts.ngacc > 0)
1213 gmx_fio_ndo_rvec(fio,ir->opts.acc,ir->opts.ngacc);
1214 if (file_version >= 12)
1215 bDum=gmx_fio_ndo_int(fio,ir->opts.egp_flags,
1216 ir->opts.ngener*ir->opts.ngener);
1218 if(bRead && file_version < 26) {
1219 for(i=0;i<ir->opts.ngtc;i++) {
1221 ir->opts.annealing[i] = eannSINGLE;
1222 ir->opts.anneal_npoints[i] = 2;
1223 snew(ir->opts.anneal_time[i],2);
1224 snew(ir->opts.anneal_temp[i],2);
1225 /* calculate the starting/ending temperatures from reft, zerotemptime, and nsteps */
1226 finish_t = ir->init_t + ir->nsteps * ir->delta_t;
1227 init_temp = ir->opts.ref_t[i]*(1-ir->init_t/zerotemptime);
1228 finish_temp = ir->opts.ref_t[i]*(1-finish_t/zerotemptime);
1229 ir->opts.anneal_time[i][0] = ir->init_t;
1230 ir->opts.anneal_time[i][1] = finish_t;
1231 ir->opts.anneal_temp[i][0] = init_temp;
1232 ir->opts.anneal_temp[i][1] = finish_temp;
1234 ir->opts.annealing[i] = eannNO;
1235 ir->opts.anneal_npoints[i] = 0;
1239 /* file version 26 or later */
1240 /* First read the lists with annealing and npoints for each group */
1241 bDum=gmx_fio_ndo_int(fio,ir->opts.annealing,ir->opts.ngtc);
1242 bDum=gmx_fio_ndo_int(fio,ir->opts.anneal_npoints,ir->opts.ngtc);
1243 for(j=0;j<(ir->opts.ngtc);j++) {
1244 k=ir->opts.anneal_npoints[j];
1246 snew(ir->opts.anneal_time[j],k);
1247 snew(ir->opts.anneal_temp[j],k);
1249 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_time[j],k);
1250 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_temp[j],k);
1254 if (file_version >= 45) {
1255 gmx_fio_do_int(fio,ir->nwall);
1256 gmx_fio_do_int(fio,ir->wall_type);
1257 if (file_version >= 50)
1258 gmx_fio_do_real(fio,ir->wall_r_linpot);
1260 ir->wall_r_linpot = -1;
1261 gmx_fio_do_int(fio,ir->wall_atomtype[0]);
1262 gmx_fio_do_int(fio,ir->wall_atomtype[1]);
1263 gmx_fio_do_real(fio,ir->wall_density[0]);
1264 gmx_fio_do_real(fio,ir->wall_density[1]);
1265 gmx_fio_do_real(fio,ir->wall_ewald_zfac);
1269 ir->wall_atomtype[0] = -1;
1270 ir->wall_atomtype[1] = -1;
1271 ir->wall_density[0] = 0;
1272 ir->wall_density[1] = 0;
1273 ir->wall_ewald_zfac = 3;
1275 /* Cosine stuff for electric fields */
1276 for(j=0; (j<DIM); j++) {
1277 gmx_fio_do_int(fio,ir->ex[j].n);
1278 gmx_fio_do_int(fio,ir->et[j].n);
1280 snew(ir->ex[j].a, ir->ex[j].n);
1281 snew(ir->ex[j].phi,ir->ex[j].n);
1282 snew(ir->et[j].a, ir->et[j].n);
1283 snew(ir->et[j].phi,ir->et[j].n);
1285 bDum=gmx_fio_ndo_real(fio,ir->ex[j].a, ir->ex[j].n);
1286 bDum=gmx_fio_ndo_real(fio,ir->ex[j].phi,ir->ex[j].n);
1287 bDum=gmx_fio_ndo_real(fio,ir->et[j].a, ir->et[j].n);
1288 bDum=gmx_fio_ndo_real(fio,ir->et[j].phi,ir->et[j].n);
1292 if(file_version>=39){
1293 gmx_fio_do_gmx_bool(fio,ir->bQMMM);
1294 gmx_fio_do_int(fio,ir->QMMMscheme);
1295 gmx_fio_do_real(fio,ir->scalefactor);
1296 gmx_fio_do_int(fio,ir->opts.ngQM);
1298 snew(ir->opts.QMmethod, ir->opts.ngQM);
1299 snew(ir->opts.QMbasis, ir->opts.ngQM);
1300 snew(ir->opts.QMcharge, ir->opts.ngQM);
1301 snew(ir->opts.QMmult, ir->opts.ngQM);
1302 snew(ir->opts.bSH, ir->opts.ngQM);
1303 snew(ir->opts.CASorbitals, ir->opts.ngQM);
1304 snew(ir->opts.CASelectrons,ir->opts.ngQM);
1305 snew(ir->opts.SAon, ir->opts.ngQM);
1306 snew(ir->opts.SAoff, ir->opts.ngQM);
1307 snew(ir->opts.SAsteps, ir->opts.ngQM);
1308 snew(ir->opts.bOPT, ir->opts.ngQM);
1309 snew(ir->opts.bTS, ir->opts.ngQM);
1311 if (ir->opts.ngQM > 0) {
1312 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmethod,ir->opts.ngQM);
1313 bDum=gmx_fio_ndo_int(fio,ir->opts.QMbasis,ir->opts.ngQM);
1314 bDum=gmx_fio_ndo_int(fio,ir->opts.QMcharge,ir->opts.ngQM);
1315 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmult,ir->opts.ngQM);
1316 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bSH,ir->opts.ngQM);
1317 bDum=gmx_fio_ndo_int(fio,ir->opts.CASorbitals,ir->opts.ngQM);
1318 bDum=gmx_fio_ndo_int(fio,ir->opts.CASelectrons,ir->opts.ngQM);
1319 bDum=gmx_fio_ndo_real(fio,ir->opts.SAon,ir->opts.ngQM);
1320 bDum=gmx_fio_ndo_real(fio,ir->opts.SAoff,ir->opts.ngQM);
1321 bDum=gmx_fio_ndo_int(fio,ir->opts.SAsteps,ir->opts.ngQM);
1322 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bOPT,ir->opts.ngQM);
1323 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bTS,ir->opts.ngQM);
1325 /* end of QMMM stuff */
1330 static void do_harm(t_fileio *fio, t_iparams *iparams,gmx_bool bRead)
1332 gmx_fio_do_real(fio,iparams->harmonic.rA);
1333 gmx_fio_do_real(fio,iparams->harmonic.krA);
1334 gmx_fio_do_real(fio,iparams->harmonic.rB);
1335 gmx_fio_do_real(fio,iparams->harmonic.krB);
1338 void do_iparams(t_fileio *fio, t_functype ftype,t_iparams *iparams,
1339 gmx_bool bRead, int file_version)
1346 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1354 do_harm(fio, iparams,bRead);
1355 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && bRead) {
1356 /* Correct incorrect storage of parameters */
1357 iparams->pdihs.phiB = iparams->pdihs.phiA;
1358 iparams->pdihs.cpB = iparams->pdihs.cpA;
1361 case F_LINEAR_ANGLES:
1362 gmx_fio_do_real(fio,iparams->linangle.klinA);
1363 gmx_fio_do_real(fio,iparams->linangle.aA);
1364 gmx_fio_do_real(fio,iparams->linangle.klinB);
1365 gmx_fio_do_real(fio,iparams->linangle.aB);
1368 gmx_fio_do_real(fio,iparams->fene.bm);
1369 gmx_fio_do_real(fio,iparams->fene.kb);
1372 gmx_fio_do_real(fio,iparams->restraint.lowA);
1373 gmx_fio_do_real(fio,iparams->restraint.up1A);
1374 gmx_fio_do_real(fio,iparams->restraint.up2A);
1375 gmx_fio_do_real(fio,iparams->restraint.kA);
1376 gmx_fio_do_real(fio,iparams->restraint.lowB);
1377 gmx_fio_do_real(fio,iparams->restraint.up1B);
1378 gmx_fio_do_real(fio,iparams->restraint.up2B);
1379 gmx_fio_do_real(fio,iparams->restraint.kB);
1385 gmx_fio_do_real(fio,iparams->tab.kA);
1386 gmx_fio_do_int(fio,iparams->tab.table);
1387 gmx_fio_do_real(fio,iparams->tab.kB);
1389 case F_CROSS_BOND_BONDS:
1390 gmx_fio_do_real(fio,iparams->cross_bb.r1e);
1391 gmx_fio_do_real(fio,iparams->cross_bb.r2e);
1392 gmx_fio_do_real(fio,iparams->cross_bb.krr);
1394 case F_CROSS_BOND_ANGLES:
1395 gmx_fio_do_real(fio,iparams->cross_ba.r1e);
1396 gmx_fio_do_real(fio,iparams->cross_ba.r2e);
1397 gmx_fio_do_real(fio,iparams->cross_ba.r3e);
1398 gmx_fio_do_real(fio,iparams->cross_ba.krt);
1400 case F_UREY_BRADLEY:
1401 gmx_fio_do_real(fio,iparams->u_b.thetaA);
1402 gmx_fio_do_real(fio,iparams->u_b.kthetaA);
1403 gmx_fio_do_real(fio,iparams->u_b.r13A);
1404 gmx_fio_do_real(fio,iparams->u_b.kUBA);
1405 if (file_version >= 79) {
1406 gmx_fio_do_real(fio,iparams->u_b.thetaB);
1407 gmx_fio_do_real(fio,iparams->u_b.kthetaB);
1408 gmx_fio_do_real(fio,iparams->u_b.r13B);
1409 gmx_fio_do_real(fio,iparams->u_b.kUBB);
1411 iparams->u_b.thetaB=iparams->u_b.thetaA;
1412 iparams->u_b.kthetaB=iparams->u_b.kthetaA;
1413 iparams->u_b.r13B=iparams->u_b.r13A;
1414 iparams->u_b.kUBB=iparams->u_b.kUBA;
1417 case F_QUARTIC_ANGLES:
1418 gmx_fio_do_real(fio,iparams->qangle.theta);
1419 bDum=gmx_fio_ndo_real(fio,iparams->qangle.c,5);
1422 gmx_fio_do_real(fio,iparams->bham.a);
1423 gmx_fio_do_real(fio,iparams->bham.b);
1424 gmx_fio_do_real(fio,iparams->bham.c);
1427 gmx_fio_do_real(fio,iparams->morse.b0A);
1428 gmx_fio_do_real(fio,iparams->morse.cbA);
1429 gmx_fio_do_real(fio,iparams->morse.betaA);
1430 if (file_version >= 79) {
1431 gmx_fio_do_real(fio,iparams->morse.b0B);
1432 gmx_fio_do_real(fio,iparams->morse.cbB);
1433 gmx_fio_do_real(fio,iparams->morse.betaB);
1435 iparams->morse.b0B = iparams->morse.b0A;
1436 iparams->morse.cbB = iparams->morse.cbA;
1437 iparams->morse.betaB = iparams->morse.betaA;
1441 gmx_fio_do_real(fio,iparams->cubic.b0);
1442 gmx_fio_do_real(fio,iparams->cubic.kb);
1443 gmx_fio_do_real(fio,iparams->cubic.kcub);
1447 case F_POLARIZATION:
1448 gmx_fio_do_real(fio,iparams->polarize.alpha);
1451 gmx_fio_do_real(fio,iparams->anharm_polarize.alpha);
1452 gmx_fio_do_real(fio,iparams->anharm_polarize.drcut);
1453 gmx_fio_do_real(fio,iparams->anharm_polarize.khyp);
1456 if (file_version < 31)
1457 gmx_fatal(FARGS,"Old tpr files with water_polarization not supported. Make a new.");
1458 gmx_fio_do_real(fio,iparams->wpol.al_x);
1459 gmx_fio_do_real(fio,iparams->wpol.al_y);
1460 gmx_fio_do_real(fio,iparams->wpol.al_z);
1461 gmx_fio_do_real(fio,iparams->wpol.rOH);
1462 gmx_fio_do_real(fio,iparams->wpol.rHH);
1463 gmx_fio_do_real(fio,iparams->wpol.rOD);
1466 gmx_fio_do_real(fio,iparams->thole.a);
1467 gmx_fio_do_real(fio,iparams->thole.alpha1);
1468 gmx_fio_do_real(fio,iparams->thole.alpha2);
1469 gmx_fio_do_real(fio,iparams->thole.rfac);
1472 gmx_fio_do_real(fio,iparams->lj.c6);
1473 gmx_fio_do_real(fio,iparams->lj.c12);
1476 gmx_fio_do_real(fio,iparams->lj14.c6A);
1477 gmx_fio_do_real(fio,iparams->lj14.c12A);
1478 gmx_fio_do_real(fio,iparams->lj14.c6B);
1479 gmx_fio_do_real(fio,iparams->lj14.c12B);
1482 gmx_fio_do_real(fio,iparams->ljc14.fqq);
1483 gmx_fio_do_real(fio,iparams->ljc14.qi);
1484 gmx_fio_do_real(fio,iparams->ljc14.qj);
1485 gmx_fio_do_real(fio,iparams->ljc14.c6);
1486 gmx_fio_do_real(fio,iparams->ljc14.c12);
1488 case F_LJC_PAIRS_NB:
1489 gmx_fio_do_real(fio,iparams->ljcnb.qi);
1490 gmx_fio_do_real(fio,iparams->ljcnb.qj);
1491 gmx_fio_do_real(fio,iparams->ljcnb.c6);
1492 gmx_fio_do_real(fio,iparams->ljcnb.c12);
1498 gmx_fio_do_real(fio,iparams->pdihs.phiA);
1499 gmx_fio_do_real(fio,iparams->pdihs.cpA);
1500 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && file_version < 42) {
1501 /* Read the incorrectly stored multiplicity */
1502 gmx_fio_do_real(fio,iparams->harmonic.rB);
1503 gmx_fio_do_real(fio,iparams->harmonic.krB);
1504 iparams->pdihs.phiB = iparams->pdihs.phiA;
1505 iparams->pdihs.cpB = iparams->pdihs.cpA;
1507 gmx_fio_do_real(fio,iparams->pdihs.phiB);
1508 gmx_fio_do_real(fio,iparams->pdihs.cpB);
1509 gmx_fio_do_int(fio,iparams->pdihs.mult);
1513 gmx_fio_do_int(fio,iparams->disres.label);
1514 gmx_fio_do_int(fio,iparams->disres.type);
1515 gmx_fio_do_real(fio,iparams->disres.low);
1516 gmx_fio_do_real(fio,iparams->disres.up1);
1517 gmx_fio_do_real(fio,iparams->disres.up2);
1518 gmx_fio_do_real(fio,iparams->disres.kfac);
1521 gmx_fio_do_int(fio,iparams->orires.ex);
1522 gmx_fio_do_int(fio,iparams->orires.label);
1523 gmx_fio_do_int(fio,iparams->orires.power);
1524 gmx_fio_do_real(fio,iparams->orires.c);
1525 gmx_fio_do_real(fio,iparams->orires.obs);
1526 gmx_fio_do_real(fio,iparams->orires.kfac);
1529 if ( file_version < 72) {
1530 gmx_fio_do_int(fio,idum);
1531 gmx_fio_do_int(fio,idum);
1533 gmx_fio_do_real(fio,iparams->dihres.phiA);
1534 gmx_fio_do_real(fio,iparams->dihres.dphiA);
1535 gmx_fio_do_real(fio,iparams->dihres.kfacA);
1536 if (file_version >= 72) {
1537 gmx_fio_do_real(fio,iparams->dihres.phiB);
1538 gmx_fio_do_real(fio,iparams->dihres.dphiB);
1539 gmx_fio_do_real(fio,iparams->dihres.kfacB);
1541 iparams->dihres.phiB=iparams->dihres.phiA;
1542 iparams->dihres.dphiB=iparams->dihres.dphiA;
1543 iparams->dihres.kfacB=iparams->dihres.kfacA;
1547 gmx_fio_do_rvec(fio,iparams->posres.pos0A);
1548 gmx_fio_do_rvec(fio,iparams->posres.fcA);
1549 if (bRead && file_version < 27) {
1550 copy_rvec(iparams->posres.pos0A,iparams->posres.pos0B);
1551 copy_rvec(iparams->posres.fcA,iparams->posres.fcB);
1553 gmx_fio_do_rvec(fio,iparams->posres.pos0B);
1554 gmx_fio_do_rvec(fio,iparams->posres.fcB);
1558 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA,NR_RBDIHS);
1559 if(file_version>=25)
1560 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB,NR_RBDIHS);
1563 /* Fourier dihedrals are internally represented
1564 * as Ryckaert-Bellemans since those are faster to compute.
1566 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA, NR_RBDIHS);
1567 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB, NR_RBDIHS);
1571 gmx_fio_do_real(fio,iparams->constr.dA);
1572 gmx_fio_do_real(fio,iparams->constr.dB);
1575 gmx_fio_do_real(fio,iparams->settle.doh);
1576 gmx_fio_do_real(fio,iparams->settle.dhh);
1579 gmx_fio_do_real(fio,iparams->vsite.a);
1584 gmx_fio_do_real(fio,iparams->vsite.a);
1585 gmx_fio_do_real(fio,iparams->vsite.b);
1590 gmx_fio_do_real(fio,iparams->vsite.a);
1591 gmx_fio_do_real(fio,iparams->vsite.b);
1592 gmx_fio_do_real(fio,iparams->vsite.c);
1595 gmx_fio_do_int(fio,iparams->vsiten.n);
1596 gmx_fio_do_real(fio,iparams->vsiten.a);
1601 /* We got rid of some parameters in version 68 */
1602 if(bRead && file_version<68)
1604 gmx_fio_do_real(fio,rdum);
1605 gmx_fio_do_real(fio,rdum);
1606 gmx_fio_do_real(fio,rdum);
1607 gmx_fio_do_real(fio,rdum);
1609 gmx_fio_do_real(fio,iparams->gb.sar);
1610 gmx_fio_do_real(fio,iparams->gb.st);
1611 gmx_fio_do_real(fio,iparams->gb.pi);
1612 gmx_fio_do_real(fio,iparams->gb.gbr);
1613 gmx_fio_do_real(fio,iparams->gb.bmlt);
1616 gmx_fio_do_int(fio,iparams->cmap.cmapA);
1617 gmx_fio_do_int(fio,iparams->cmap.cmapB);
1620 gmx_fatal(FARGS,"unknown function type %d (%s) in %s line %d",
1621 ftype,interaction_function[ftype].name,__FILE__,__LINE__);
1624 gmx_fio_unset_comment(fio);
1627 static void do_ilist(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,int file_version,
1634 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1636 if (file_version < 44) {
1637 for(i=0; i<MAXNODES; i++)
1638 gmx_fio_do_int(fio,idum);
1640 gmx_fio_do_int(fio,ilist->nr);
1642 snew(ilist->iatoms,ilist->nr);
1643 bDum=gmx_fio_ndo_int(fio,ilist->iatoms,ilist->nr);
1645 gmx_fio_unset_comment(fio);
1648 static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
1649 gmx_bool bRead, int file_version)
1655 gmx_fio_do_int(fio,ffparams->atnr);
1656 if (file_version < 57) {
1657 gmx_fio_do_int(fio,idum);
1659 gmx_fio_do_int(fio,ffparams->ntypes);
1661 fprintf(debug,"ffparams->atnr = %d, ntypes = %d\n",
1662 ffparams->atnr,ffparams->ntypes);
1664 snew(ffparams->functype,ffparams->ntypes);
1665 snew(ffparams->iparams,ffparams->ntypes);
1667 /* Read/write all the function types */
1668 bDum=gmx_fio_ndo_int(fio,ffparams->functype,ffparams->ntypes);
1670 pr_ivec(debug,0,"functype",ffparams->functype,ffparams->ntypes,TRUE);
1672 if (file_version >= 66) {
1673 gmx_fio_do_double(fio,ffparams->reppow);
1675 ffparams->reppow = 12.0;
1678 if (file_version >= 57) {
1679 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1682 /* Check whether all these function types are supported by the code.
1683 * In practice the code is backwards compatible, which means that the
1684 * numbering may have to be altered from old numbering to new numbering
1686 for (i=0; (i<ffparams->ntypes); i++) {
1688 /* Loop over file versions */
1689 for (k=0; (k<NFTUPD); k++)
1690 /* Compare the read file_version to the update table */
1691 if ((file_version < ftupd[k].fvnr) &&
1692 (ffparams->functype[i] >= ftupd[k].ftype)) {
1693 ffparams->functype[i] += 1;
1695 fprintf(debug,"Incrementing function type %d to %d (due to %s)\n",
1696 i,ffparams->functype[i],
1697 interaction_function[ftupd[k].ftype].longname);
1702 do_iparams(fio, ffparams->functype[i],&ffparams->iparams[i],bRead,
1705 pr_iparams(debug,ffparams->functype[i],&ffparams->iparams[i]);
1709 static void add_settle_atoms(t_ilist *ilist)
1713 /* Settle used to only store the first atom: add the other two */
1714 srenew(ilist->iatoms,2*ilist->nr);
1715 for(i=ilist->nr/2-1; i>=0; i--)
1717 ilist->iatoms[4*i+0] = ilist->iatoms[2*i+0];
1718 ilist->iatoms[4*i+1] = ilist->iatoms[2*i+1];
1719 ilist->iatoms[4*i+2] = ilist->iatoms[2*i+1] + 1;
1720 ilist->iatoms[4*i+3] = ilist->iatoms[2*i+1] + 2;
1722 ilist->nr = 2*ilist->nr;
1725 static void do_ilists(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,
1728 int i,j,renum[F_NRE];
1729 gmx_bool bDum=TRUE,bClear;
1732 for(j=0; (j<F_NRE); j++) {
1735 for (k=0; k<NFTUPD; k++)
1736 if ((file_version < ftupd[k].fvnr) && (j == ftupd[k].ftype))
1740 ilist[j].iatoms = NULL;
1742 do_ilist(fio, &ilist[j],bRead,file_version,j);
1743 if (file_version < 78 && j == F_SETTLE && ilist[j].nr > 0)
1745 add_settle_atoms(&ilist[j]);
1749 if (bRead && gmx_debug_at)
1750 pr_ilist(debug,0,interaction_function[j].longname,
1751 functype,&ilist[j],TRUE);
1756 static void do_idef(t_fileio *fio, gmx_ffparams_t *ffparams,gmx_moltype_t *molt,
1757 gmx_bool bRead, int file_version)
1759 do_ffparams(fio, ffparams,bRead,file_version);
1761 if (file_version >= 54) {
1762 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1765 do_ilists(fio, molt->ilist,bRead,file_version);
1768 static void do_block(t_fileio *fio, t_block *block,gmx_bool bRead,int file_version)
1770 int i,idum,dum_nra,*dum_a;
1773 if (file_version < 44)
1774 for(i=0; i<MAXNODES; i++)
1775 gmx_fio_do_int(fio,idum);
1776 gmx_fio_do_int(fio,block->nr);
1777 if (file_version < 51)
1778 gmx_fio_do_int(fio,dum_nra);
1780 block->nalloc_index = block->nr+1;
1781 snew(block->index,block->nalloc_index);
1783 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1785 if (file_version < 51 && dum_nra > 0) {
1786 snew(dum_a,dum_nra);
1787 bDum=gmx_fio_ndo_int(fio,dum_a,dum_nra);
1792 static void do_blocka(t_fileio *fio, t_blocka *block,gmx_bool bRead,
1798 if (file_version < 44)
1799 for(i=0; i<MAXNODES; i++)
1800 gmx_fio_do_int(fio,idum);
1801 gmx_fio_do_int(fio,block->nr);
1802 gmx_fio_do_int(fio,block->nra);
1804 block->nalloc_index = block->nr+1;
1805 snew(block->index,block->nalloc_index);
1806 block->nalloc_a = block->nra;
1807 snew(block->a,block->nalloc_a);
1809 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1810 bDum=gmx_fio_ndo_int(fio,block->a,block->nra);
1813 static void do_atom(t_fileio *fio, t_atom *atom,int ngrp,gmx_bool bRead,
1814 int file_version, gmx_groups_t *groups,int atnr)
1818 gmx_fio_do_real(fio,atom->m);
1819 gmx_fio_do_real(fio,atom->q);
1820 gmx_fio_do_real(fio,atom->mB);
1821 gmx_fio_do_real(fio,atom->qB);
1822 gmx_fio_do_ushort(fio, atom->type);
1823 gmx_fio_do_ushort(fio, atom->typeB);
1824 gmx_fio_do_int(fio,atom->ptype);
1825 gmx_fio_do_int(fio,atom->resind);
1826 if (file_version >= 52)
1827 gmx_fio_do_int(fio,atom->atomnumber);
1829 atom->atomnumber = NOTSET;
1830 if (file_version < 23)
1832 else if (file_version < 39)
1837 if (file_version < 57) {
1838 unsigned char uchar[egcNR];
1839 gmx_fio_ndo_uchar(fio,uchar,myngrp);
1840 for(i=myngrp; (i<ngrp); i++) {
1843 /* Copy the old data format to the groups struct */
1844 for(i=0; i<ngrp; i++) {
1845 groups->grpnr[i][atnr] = uchar[i];
1850 static void do_grps(t_fileio *fio, int ngrp,t_grps grps[],gmx_bool bRead,
1856 if (file_version < 23)
1858 else if (file_version < 39)
1863 for(j=0; (j<ngrp); j++) {
1865 gmx_fio_do_int(fio,grps[j].nr);
1867 snew(grps[j].nm_ind,grps[j].nr);
1868 bDum=gmx_fio_ndo_int(fio,grps[j].nm_ind,grps[j].nr);
1872 snew(grps[j].nm_ind,grps[j].nr);
1877 static void do_symstr(t_fileio *fio, char ***nm,gmx_bool bRead,t_symtab *symtab)
1882 gmx_fio_do_int(fio,ls);
1883 *nm = get_symtab_handle(symtab,ls);
1886 ls = lookup_symtab(symtab,*nm);
1887 gmx_fio_do_int(fio,ls);
1891 static void do_strstr(t_fileio *fio, int nstr,char ***nm,gmx_bool bRead,
1896 for (j=0; (j<nstr); j++)
1897 do_symstr(fio, &(nm[j]),bRead,symtab);
1900 static void do_resinfo(t_fileio *fio, int n,t_resinfo *ri,gmx_bool bRead,
1901 t_symtab *symtab, int file_version)
1905 for (j=0; (j<n); j++) {
1906 do_symstr(fio, &(ri[j].name),bRead,symtab);
1907 if (file_version >= 63) {
1908 gmx_fio_do_int(fio,ri[j].nr);
1909 gmx_fio_do_uchar(fio, ri[j].ic);
1917 static void do_atoms(t_fileio *fio, t_atoms *atoms,gmx_bool bRead,t_symtab *symtab,
1919 gmx_groups_t *groups)
1923 gmx_fio_do_int(fio,atoms->nr);
1924 gmx_fio_do_int(fio,atoms->nres);
1925 if (file_version < 57) {
1926 gmx_fio_do_int(fio,groups->ngrpname);
1927 for(i=0; i<egcNR; i++) {
1928 groups->ngrpnr[i] = atoms->nr;
1929 snew(groups->grpnr[i],groups->ngrpnr[i]);
1933 snew(atoms->atom,atoms->nr);
1934 snew(atoms->atomname,atoms->nr);
1935 snew(atoms->atomtype,atoms->nr);
1936 snew(atoms->atomtypeB,atoms->nr);
1937 snew(atoms->resinfo,atoms->nres);
1938 if (file_version < 57) {
1939 snew(groups->grpname,groups->ngrpname);
1941 atoms->pdbinfo = NULL;
1943 for(i=0; (i<atoms->nr); i++) {
1944 do_atom(fio, &atoms->atom[i],egcNR,bRead, file_version,groups,i);
1946 do_strstr(fio, atoms->nr,atoms->atomname,bRead,symtab);
1947 if (bRead && (file_version <= 20)) {
1948 for(i=0; i<atoms->nr; i++) {
1949 atoms->atomtype[i] = put_symtab(symtab,"?");
1950 atoms->atomtypeB[i] = put_symtab(symtab,"?");
1953 do_strstr(fio, atoms->nr,atoms->atomtype,bRead,symtab);
1954 do_strstr(fio, atoms->nr,atoms->atomtypeB,bRead,symtab);
1956 do_resinfo(fio, atoms->nres,atoms->resinfo,bRead,symtab,file_version);
1958 if (file_version < 57) {
1959 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1961 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1965 static void do_groups(t_fileio *fio, gmx_groups_t *groups,
1966 gmx_bool bRead,t_symtab *symtab,
1972 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1973 gmx_fio_do_int(fio,groups->ngrpname);
1975 snew(groups->grpname,groups->ngrpname);
1977 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1978 for(g=0; g<egcNR; g++) {
1979 gmx_fio_do_int(fio,groups->ngrpnr[g]);
1980 if (groups->ngrpnr[g] == 0) {
1982 groups->grpnr[g] = NULL;
1986 snew(groups->grpnr[g],groups->ngrpnr[g]);
1988 bDum=gmx_fio_ndo_uchar(fio, groups->grpnr[g],groups->ngrpnr[g]);
1993 static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes,gmx_bool bRead,
1994 t_symtab *symtab,int file_version)
1997 gmx_bool bDum = TRUE;
1999 if (file_version > 25) {
2000 gmx_fio_do_int(fio,atomtypes->nr);
2003 snew(atomtypes->radius,j);
2004 snew(atomtypes->vol,j);
2005 snew(atomtypes->surftens,j);
2006 snew(atomtypes->atomnumber,j);
2007 snew(atomtypes->gb_radius,j);
2008 snew(atomtypes->S_hct,j);
2010 bDum=gmx_fio_ndo_real(fio,atomtypes->radius,j);
2011 bDum=gmx_fio_ndo_real(fio,atomtypes->vol,j);
2012 bDum=gmx_fio_ndo_real(fio,atomtypes->surftens,j);
2013 if(file_version >= 40)
2015 bDum=gmx_fio_ndo_int(fio,atomtypes->atomnumber,j);
2017 if(file_version >= 60)
2019 bDum=gmx_fio_ndo_real(fio,atomtypes->gb_radius,j);
2020 bDum=gmx_fio_ndo_real(fio,atomtypes->S_hct,j);
2023 /* File versions prior to 26 cannot do GBSA,
2024 * so they dont use this structure
2027 atomtypes->radius = NULL;
2028 atomtypes->vol = NULL;
2029 atomtypes->surftens = NULL;
2030 atomtypes->atomnumber = NULL;
2031 atomtypes->gb_radius = NULL;
2032 atomtypes->S_hct = NULL;
2036 static void do_symtab(t_fileio *fio, t_symtab *symtab,gmx_bool bRead)
2042 gmx_fio_do_int(fio,symtab->nr);
2045 snew(symtab->symbuf,1);
2046 symbuf = symtab->symbuf;
2047 symbuf->bufsize = nr;
2048 snew(symbuf->buf,nr);
2049 for (i=0; (i<nr); i++) {
2050 gmx_fio_do_string(fio,buf);
2051 symbuf->buf[i]=strdup(buf);
2055 symbuf = symtab->symbuf;
2056 while (symbuf!=NULL) {
2057 for (i=0; (i<symbuf->bufsize) && (i<nr); i++)
2058 gmx_fio_do_string(fio,symbuf->buf[i]);
2060 symbuf=symbuf->next;
2063 gmx_fatal(FARGS,"nr of symtab strings left: %d",nr);
2067 static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
2069 int i,j,ngrid,gs,nelem;
2071 gmx_fio_do_int(fio,cmap_grid->ngrid);
2072 gmx_fio_do_int(fio,cmap_grid->grid_spacing);
2074 ngrid = cmap_grid->ngrid;
2075 gs = cmap_grid->grid_spacing;
2080 snew(cmap_grid->cmapdata,ngrid);
2082 for(i=0;i<cmap_grid->ngrid;i++)
2084 snew(cmap_grid->cmapdata[i].cmap,4*nelem);
2088 for(i=0;i<cmap_grid->ngrid;i++)
2090 for(j=0;j<nelem;j++)
2092 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4]);
2093 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+1]);
2094 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+2]);
2095 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+3]);
2101 void tpx_make_chain_identifiers(t_atoms *atoms,t_block *mols)
2107 /* We always assign a new chain number, but save the chain id characters
2108 * for larger molecules.
2110 #define CHAIN_MIN_ATOMS 15
2114 for(m=0; m<mols->nr; m++)
2117 a1=mols->index[m+1];
2118 if ((a1-a0 >= CHAIN_MIN_ATOMS) && (chainid <= 'Z'))
2127 for(a=a0; a<a1; a++)
2129 atoms->resinfo[atoms->atom[a].resind].chainnum = chainnum;
2130 atoms->resinfo[atoms->atom[a].resind].chainid = c;
2135 /* Blank out the chain id if there was only one chain */
2138 for(r=0; r<atoms->nres; r++)
2140 atoms->resinfo[r].chainid = ' ';
2145 static void do_moltype(t_fileio *fio, gmx_moltype_t *molt,gmx_bool bRead,
2146 t_symtab *symtab, int file_version,
2147 gmx_groups_t *groups)
2151 if (file_version >= 57) {
2152 do_symstr(fio, &(molt->name),bRead,symtab);
2155 do_atoms(fio, &molt->atoms, bRead, symtab, file_version, groups);
2157 if (bRead && gmx_debug_at) {
2158 pr_atoms(debug,0,"atoms",&molt->atoms,TRUE);
2161 if (file_version >= 57) {
2162 do_ilists(fio, molt->ilist,bRead,file_version);
2164 do_block(fio, &molt->cgs,bRead,file_version);
2165 if (bRead && gmx_debug_at) {
2166 pr_block(debug,0,"cgs",&molt->cgs,TRUE);
2170 /* This used to be in the atoms struct */
2171 do_blocka(fio, &molt->excls, bRead, file_version);
2174 static void do_molblock(t_fileio *fio, gmx_molblock_t *molb,gmx_bool bRead,
2179 gmx_fio_do_int(fio,molb->type);
2180 gmx_fio_do_int(fio,molb->nmol);
2181 gmx_fio_do_int(fio,molb->natoms_mol);
2182 /* Position restraint coordinates */
2183 gmx_fio_do_int(fio,molb->nposres_xA);
2184 if (molb->nposres_xA > 0) {
2186 snew(molb->posres_xA,molb->nposres_xA);
2188 gmx_fio_ndo_rvec(fio,molb->posres_xA,molb->nposres_xA);
2190 gmx_fio_do_int(fio,molb->nposres_xB);
2191 if (molb->nposres_xB > 0) {
2193 snew(molb->posres_xB,molb->nposres_xB);
2195 gmx_fio_ndo_rvec(fio,molb->posres_xB,molb->nposres_xB);
2200 static t_block mtop_mols(gmx_mtop_t *mtop)
2206 for(mb=0; mb<mtop->nmolblock; mb++) {
2207 mols.nr += mtop->molblock[mb].nmol;
2209 mols.nalloc_index = mols.nr + 1;
2210 snew(mols.index,mols.nalloc_index);
2215 for(mb=0; mb<mtop->nmolblock; mb++) {
2216 for(mol=0; mol<mtop->molblock[mb].nmol; mol++) {
2217 a += mtop->molblock[mb].natoms_mol;
2226 static void add_posres_molblock(gmx_mtop_t *mtop)
2231 gmx_molblock_t *molb;
2234 il = &mtop->moltype[0].ilist[F_POSRES];
2240 for(i=0; i<il->nr; i+=2) {
2241 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2242 am = max(am,il->iatoms[i+1]);
2243 if (ip->posres.pos0B[XX] != ip->posres.pos0A[XX] ||
2244 ip->posres.pos0B[YY] != ip->posres.pos0A[YY] ||
2245 ip->posres.pos0B[ZZ] != ip->posres.pos0A[ZZ]) {
2249 /* Make the posres coordinate block end at a molecule end */
2251 while(am >= mtop->mols.index[mol+1]) {
2254 molb = &mtop->molblock[0];
2255 molb->nposres_xA = mtop->mols.index[mol+1];
2256 snew(molb->posres_xA,molb->nposres_xA);
2258 molb->nposres_xB = molb->nposres_xA;
2259 snew(molb->posres_xB,molb->nposres_xB);
2261 molb->nposres_xB = 0;
2263 for(i=0; i<il->nr; i+=2) {
2264 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2265 a = il->iatoms[i+1];
2266 molb->posres_xA[a][XX] = ip->posres.pos0A[XX];
2267 molb->posres_xA[a][YY] = ip->posres.pos0A[YY];
2268 molb->posres_xA[a][ZZ] = ip->posres.pos0A[ZZ];
2270 molb->posres_xB[a][XX] = ip->posres.pos0B[XX];
2271 molb->posres_xB[a][YY] = ip->posres.pos0B[YY];
2272 molb->posres_xB[a][ZZ] = ip->posres.pos0B[ZZ];
2277 static void set_disres_npair(gmx_mtop_t *mtop)
2284 ip = mtop->ffparams.iparams;
2286 for(mt=0; mt<mtop->nmoltype; mt++) {
2287 il = &mtop->moltype[mt].ilist[F_DISRES];
2291 for(i=0; i<il->nr; i+=3) {
2293 if (i+3 == il->nr || ip[a[i]].disres.label != ip[a[i+3]].disres.label) {
2294 ip[a[i]].disres.npair = npair;
2302 static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop,gmx_bool bRead,
2310 do_symtab(fio, &(mtop->symtab),bRead);
2312 pr_symtab(debug,0,"symtab",&mtop->symtab);
2314 do_symstr(fio, &(mtop->name),bRead,&(mtop->symtab));
2316 if (file_version >= 57) {
2317 do_ffparams(fio, &mtop->ffparams,bRead,file_version);
2319 gmx_fio_do_int(fio,mtop->nmoltype);
2324 snew(mtop->moltype,mtop->nmoltype);
2325 if (file_version < 57) {
2326 mtop->moltype[0].name = mtop->name;
2329 for(mt=0; mt<mtop->nmoltype; mt++) {
2330 do_moltype(fio, &mtop->moltype[mt],bRead,&mtop->symtab,file_version,
2334 if (file_version >= 57) {
2335 gmx_fio_do_int(fio,mtop->nmolblock);
2337 mtop->nmolblock = 1;
2340 snew(mtop->molblock,mtop->nmolblock);
2342 if (file_version >= 57) {
2343 for(mb=0; mb<mtop->nmolblock; mb++) {
2344 do_molblock(fio, &mtop->molblock[mb],bRead,file_version);
2346 gmx_fio_do_int(fio,mtop->natoms);
2348 mtop->molblock[0].type = 0;
2349 mtop->molblock[0].nmol = 1;
2350 mtop->molblock[0].natoms_mol = mtop->moltype[0].atoms.nr;
2351 mtop->molblock[0].nposres_xA = 0;
2352 mtop->molblock[0].nposres_xB = 0;
2355 do_atomtypes (fio, &(mtop->atomtypes),bRead,&(mtop->symtab), file_version);
2357 pr_atomtypes(debug,0,"atomtypes",&mtop->atomtypes,TRUE);
2359 if (file_version < 57) {
2360 /* Debug statements are inside do_idef */
2361 do_idef (fio, &mtop->ffparams,&mtop->moltype[0],bRead,file_version);
2362 mtop->natoms = mtop->moltype[0].atoms.nr;
2365 if(file_version >= 65)
2367 do_cmap(fio, &mtop->ffparams.cmap_grid,bRead);
2371 mtop->ffparams.cmap_grid.ngrid = 0;
2372 mtop->ffparams.cmap_grid.grid_spacing = 0;
2373 mtop->ffparams.cmap_grid.cmapdata = NULL;
2376 if (file_version >= 57) {
2377 do_groups(fio, &mtop->groups,bRead,&(mtop->symtab),file_version);
2380 if (file_version < 57) {
2381 do_block(fio, &mtop->moltype[0].cgs,bRead,file_version);
2382 if (bRead && gmx_debug_at) {
2383 pr_block(debug,0,"cgs",&mtop->moltype[0].cgs,TRUE);
2385 do_block(fio, &mtop->mols,bRead,file_version);
2386 /* Add the posres coordinates to the molblock */
2387 add_posres_molblock(mtop);
2390 if (file_version >= 57) {
2391 mtop->mols = mtop_mols(mtop);
2394 pr_block(debug,0,"mols",&mtop->mols,TRUE);
2398 if (file_version < 51) {
2399 /* Here used to be the shake blocks */
2400 do_blocka(fio, &dumb,bRead,file_version);
2408 close_symtab(&(mtop->symtab));
2412 /* If TopOnlyOK is TRUE then we can read even future versions
2413 * of tpx files, provided the file_generation hasn't changed.
2414 * If it is FALSE, we need the inputrecord too, and bail out
2415 * if the file is newer than the program.
2417 * The version and generation if the topology (see top of this file)
2418 * are returned in the two last arguments.
2420 * If possible, we will read the inputrec even when TopOnlyOK is TRUE.
2422 static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
2423 gmx_bool TopOnlyOK, int *file_version,
2424 int *file_generation)
2427 char file_tag[STRLEN];
2434 gmx_fio_checktype(fio);
2435 gmx_fio_setdebug(fio,bDebugMode());
2437 /* NEW! XDR tpb file */
2438 precision = sizeof(real);
2440 gmx_fio_do_string(fio,buf);
2441 if (strncmp(buf,"VERSION",7))
2442 gmx_fatal(FARGS,"Can not read file %s,\n"
2443 " this file is from a Gromacs version which is older than 2.0\n"
2444 " Make a new one with grompp or use a gro or pdb file, if possible",
2445 gmx_fio_getname(fio));
2446 gmx_fio_do_int(fio,precision);
2447 bDouble = (precision == sizeof(double));
2448 if ((precision != sizeof(float)) && !bDouble)
2449 gmx_fatal(FARGS,"Unknown precision in file %s: real is %d bytes "
2450 "instead of %d or %d",
2451 gmx_fio_getname(fio),precision,sizeof(float),sizeof(double));
2452 gmx_fio_setprecision(fio,bDouble);
2453 fprintf(stderr,"Reading file %s, %s (%s precision)\n",
2454 gmx_fio_getname(fio),buf,bDouble ? "double" : "single");
2457 gmx_fio_write_string(fio,GromacsVersion());
2458 bDouble = (precision == sizeof(double));
2459 gmx_fio_setprecision(fio,bDouble);
2460 gmx_fio_do_int(fio,precision);
2462 sprintf(file_tag,"%s",tpx_tag);
2463 fgen = tpx_generation;
2466 /* Check versions! */
2467 gmx_fio_do_int(fio,fver);
2469 /* This is for backward compatibility with development versions 77-79
2470 * where the tag was, mistakenly, placed before the generation,
2471 * which would cause a segv instead of a proper error message
2472 * when reading the topology only from tpx with <77 code.
2474 if (fver >= 77 && fver <= 79)
2476 gmx_fio_do_string(fio,file_tag);
2481 gmx_fio_do_int(fio,fgen);
2490 gmx_fio_do_string(fio,file_tag);
2496 /* Versions before 77 don't have the tag, set it to release */
2497 sprintf(file_tag,"%s",TPX_TAG_RELEASE);
2500 if (strcmp(file_tag,tpx_tag) != 0)
2502 fprintf(stderr,"Note: file tpx tag '%s', software tpx tag '%s'\n",
2505 /* We only support reading tpx files with the same tag as the code
2506 * or tpx files with the release tag and with lower version number.
2508 if (!strcmp(file_tag,TPX_TAG_RELEASE) == 0 && fver < tpx_version)
2510 gmx_fatal(FARGS,"tpx tag/version mismatch: reading tpx file (%s) version %d, tag '%s' with program for tpx version %d, tag '%s'",
2511 gmx_fio_getname(fio),fver,file_tag,
2512 tpx_version,tpx_tag);
2517 if (file_version != NULL)
2519 *file_version = fver;
2521 if (file_generation != NULL)
2523 *file_generation = fgen;
2527 if ((fver <= tpx_incompatible_version) ||
2528 ((fver > tpx_version) && !TopOnlyOK) ||
2529 (fgen > tpx_generation))
2530 gmx_fatal(FARGS,"reading tpx file (%s) version %d with version %d program",
2531 gmx_fio_getname(fio),fver,tpx_version);
2533 do_section(fio,eitemHEADER,bRead);
2534 gmx_fio_do_int(fio,tpx->natoms);
2536 gmx_fio_do_int(fio,tpx->ngtc);
2540 gmx_fio_do_int(fio,idum);
2541 gmx_fio_do_real(fio,rdum);
2543 /*a better decision will eventually (5.0 or later) need to be made
2544 on how to treat the alchemical state of the system, which can now
2545 vary through a simulation, and cannot be completely described
2546 though a single lambda variable, or even a single state
2547 index. Eventually, should probably be a vector. MRS*/
2550 gmx_fio_do_int(fio,tpx->fep_state);
2552 gmx_fio_do_real(fio,tpx->lambda);
2553 gmx_fio_do_int(fio,tpx->bIr);
2554 gmx_fio_do_int(fio,tpx->bTop);
2555 gmx_fio_do_int(fio,tpx->bX);
2556 gmx_fio_do_int(fio,tpx->bV);
2557 gmx_fio_do_int(fio,tpx->bF);
2558 gmx_fio_do_int(fio,tpx->bBox);
2560 if((fgen > tpx_generation)) {
2561 /* This can only happen if TopOnlyOK=TRUE */
2566 static int do_tpx(t_fileio *fio, gmx_bool bRead,
2567 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop,
2568 gmx_bool bXVallocated)
2573 gmx_bool TopOnlyOK,bDum=TRUE;
2574 int file_version,file_generation;
2578 gmx_bool bPeriodicMols;
2581 tpx.natoms = state->natoms;
2582 tpx.ngtc = state->ngtc; /* need to add nnhpres here? */
2583 tpx.fep_state = state->fep_state;
2584 tpx.lambda = state->lambda[efptFEP];
2585 tpx.bIr = (ir != NULL);
2586 tpx.bTop = (mtop != NULL);
2587 tpx.bX = (state->x != NULL);
2588 tpx.bV = (state->v != NULL);
2589 tpx.bF = (f != NULL);
2593 TopOnlyOK = (ir==NULL);
2595 do_tpxheader(fio,bRead,&tpx,TopOnlyOK,&file_version,&file_generation);
2599 /* state->lambda = tpx.lambda;*/ /*remove this eventually? */
2600 /* The init_state calls initialize the Nose-Hoover xi integrals to zero */
2604 init_state(state,0,tpx.ngtc,0,0,0); /* nose-hoover chains */ /* eventually, need to add nnhpres here? */
2605 state->natoms = tpx.natoms;
2606 state->nalloc = tpx.natoms;
2610 init_state(state,tpx.natoms,tpx.ngtc,0,0,0); /* nose-hoover chains */
2614 #define do_test(fio,b,p) if (bRead && (p!=NULL) && !b) gmx_fatal(FARGS,"No %s in %s",#p,gmx_fio_getname(fio))
2616 do_test(fio,tpx.bBox,state->box);
2617 do_section(fio,eitemBOX,bRead);
2619 gmx_fio_ndo_rvec(fio,state->box,DIM);
2620 if (file_version >= 51) {
2621 gmx_fio_ndo_rvec(fio,state->box_rel,DIM);
2623 /* We initialize box_rel after reading the inputrec */
2624 clear_mat(state->box_rel);
2626 if (file_version >= 28) {
2627 gmx_fio_ndo_rvec(fio,state->boxv,DIM);
2628 if (file_version < 56) {
2630 gmx_fio_ndo_rvec(fio,mdum,DIM);
2635 if (state->ngtc > 0 && file_version >= 28) {
2637 /*ndo_double(state->nosehoover_xi,state->ngtc,bDum);*/
2638 /*ndo_double(state->nosehoover_vxi,state->ngtc,bDum);*/
2639 /*ndo_double(state->therm_integral,state->ngtc,bDum);*/
2640 snew(dumv,state->ngtc);
2641 if (file_version < 69) {
2642 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2644 /* These used to be the Berendsen tcoupl_lambda's */
2645 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2649 /* Prior to tpx version 26, the inputrec was here.
2650 * I moved it to enable partial forward-compatibility
2651 * for analysis/viewer programs.
2653 if(file_version<26) {
2654 do_test(fio,tpx.bIr,ir);
2655 do_section(fio,eitemIR,bRead);
2658 do_inputrec(fio, ir,bRead,file_version,
2659 mtop ? &mtop->ffparams.fudgeQQ : NULL);
2661 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2664 do_inputrec(fio, &dum_ir,bRead,file_version,
2665 mtop ? &mtop->ffparams.fudgeQQ :NULL);
2667 pr_inputrec(debug,0,"inputrec",&dum_ir,FALSE);
2668 done_inputrec(&dum_ir);
2674 do_test(fio,tpx.bTop,mtop);
2675 do_section(fio,eitemTOP,bRead);
2678 do_mtop(fio,mtop,bRead, file_version);
2680 do_mtop(fio,&dum_top,bRead,file_version);
2681 done_mtop(&dum_top,TRUE);
2684 do_test(fio,tpx.bX,state->x);
2685 do_section(fio,eitemX,bRead);
2688 state->flags |= (1<<estX);
2690 gmx_fio_ndo_rvec(fio,state->x,state->natoms);
2693 do_test(fio,tpx.bV,state->v);
2694 do_section(fio,eitemV,bRead);
2697 state->flags |= (1<<estV);
2699 gmx_fio_ndo_rvec(fio,state->v,state->natoms);
2702 do_test(fio,tpx.bF,f);
2703 do_section(fio,eitemF,bRead);
2704 if (tpx.bF) gmx_fio_ndo_rvec(fio,f,state->natoms);
2706 /* Starting with tpx version 26, we have the inputrec
2707 * at the end of the file, so we can ignore it
2708 * if the file is never than the software (but still the
2709 * same generation - see comments at the top of this file.
2714 bPeriodicMols = FALSE;
2715 if (file_version >= 26) {
2716 do_test(fio,tpx.bIr,ir);
2717 do_section(fio,eitemIR,bRead);
2719 if (file_version >= 53) {
2720 /* Removed the pbc info from do_inputrec, since we always want it */
2723 bPeriodicMols = ir->bPeriodicMols;
2725 gmx_fio_do_int(fio,ePBC);
2726 gmx_fio_do_gmx_bool(fio,bPeriodicMols);
2728 if (file_generation <= tpx_generation && ir) {
2729 do_inputrec(fio, ir,bRead,file_version,mtop ? &mtop->ffparams.fudgeQQ : NULL);
2731 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2732 if (file_version < 51)
2733 set_box_rel(ir,state);
2734 if (file_version < 53) {
2736 bPeriodicMols = ir->bPeriodicMols;
2739 if (bRead && ir && file_version >= 53) {
2740 /* We need to do this after do_inputrec, since that initializes ir */
2742 ir->bPeriodicMols = bPeriodicMols;
2751 if (state->ngtc == 0)
2753 /* Reading old version without tcoupl state data: set it */
2754 init_gtc_state(state,ir->opts.ngtc,0,ir->opts.nhchainlength);
2756 if (tpx.bTop && mtop)
2758 if (file_version < 57)
2760 if (mtop->moltype[0].ilist[F_DISRES].nr > 0)
2762 ir->eDisre = edrSimple;
2766 ir->eDisre = edrNone;
2769 set_disres_npair(mtop);
2773 if (tpx.bTop && mtop)
2775 gmx_mtop_finalize(mtop);
2778 if (file_version >= 57)
2782 env = getenv("GMX_NOCHARGEGROUPS");
2785 sscanf(env,"%d",&ienv);
2786 fprintf(stderr,"\nFound env.var. GMX_NOCHARGEGROUPS = %d\n",
2791 "Will make single atomic charge groups in non-solvent%s\n",
2792 ienv > 1 ? " and solvent" : "");
2793 gmx_mtop_make_atomic_charge_groups(mtop,ienv==1);
2795 fprintf(stderr,"\n");
2803 /************************************************************
2805 * The following routines are the exported ones
2807 ************************************************************/
2809 t_fileio *open_tpx(const char *fn,const char *mode)
2811 return gmx_fio_open(fn,mode);
2814 void close_tpx(t_fileio *fio)
2819 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
2820 int *file_version, int *file_generation)
2824 fio = open_tpx(fn,"r");
2825 do_tpxheader(fio,TRUE,tpx,TopOnlyOK,file_version,file_generation);
2829 void write_tpx_state(const char *fn,
2830 t_inputrec *ir,t_state *state,gmx_mtop_t *mtop)
2834 fio = open_tpx(fn,"w");
2835 do_tpx(fio,FALSE,ir,state,NULL,mtop,FALSE);
2839 void read_tpx_state(const char *fn,
2840 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop)
2844 fio = open_tpx(fn,"r");
2845 do_tpx(fio,TRUE,ir,state,f,mtop,FALSE);
2849 int read_tpx(const char *fn,
2850 t_inputrec *ir, matrix box,int *natoms,
2851 rvec *x,rvec *v,rvec *f,gmx_mtop_t *mtop)
2859 fio = open_tpx(fn,"r");
2860 ePBC = do_tpx(fio,TRUE,ir,&state,f,mtop,TRUE);
2862 *natoms = state.natoms;
2864 copy_mat(state.box,box);
2872 int read_tpx_top(const char *fn,
2873 t_inputrec *ir, matrix box,int *natoms,
2874 rvec *x,rvec *v,rvec *f,t_topology *top)
2880 ePBC = read_tpx(fn,ir,box,natoms,x,v,f,&mtop);
2882 *top = gmx_mtop_t_to_t_topology(&mtop);
2887 gmx_bool fn2bTPX(const char *file)
2889 switch (fn2ftp(file)) {
2899 gmx_bool read_tps_conf(const char *infile,char *title,t_topology *top,int *ePBC,
2900 rvec **x,rvec **v,matrix box,gmx_bool bMass)
2903 int natoms,i,version,generation;
2904 gmx_bool bTop,bXNULL=FALSE;
2906 t_topology *topconv;
2909 bTop = fn2bTPX(infile);
2912 read_tpxheader(infile,&header,TRUE,&version,&generation);
2914 snew(*x,header.natoms);
2916 snew(*v,header.natoms);
2918 *ePBC = read_tpx(infile,NULL,box,&natoms,
2919 (x==NULL) ? NULL : *x,(v==NULL) ? NULL : *v,NULL,mtop);
2920 *top = gmx_mtop_t_to_t_topology(mtop);
2922 strcpy(title,*top->name);
2923 tpx_make_chain_identifiers(&top->atoms,&top->mols);
2926 get_stx_coordnum(infile,&natoms);
2927 init_t_atoms(&top->atoms,natoms,(fn2ftp(infile) == efPDB));
2936 read_stx_conf(infile,title,&top->atoms,*x,(v==NULL) ? NULL : *v,ePBC,box);
2943 aps = gmx_atomprop_init();
2944 for(i=0; (i<natoms); i++)
2945 if (!gmx_atomprop_query(aps,epropMass,
2946 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2947 *top->atoms.atomname[i],
2948 &(top->atoms.atom[i].m))) {
2950 fprintf(debug,"Can not find mass for atom %s %d %s, setting to 1\n",
2951 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2952 top->atoms.resinfo[top->atoms.atom[i].resind].nr,
2953 *top->atoms.atomname[i]);
2955 gmx_atomprop_destroy(aps);
2957 top->idef.ntypes=-1;