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4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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34 * GROningen Mixture of Alchemy and Childrens' Stories
40 /* This file is completely threadsafe - keep it that way! */
42 #include <thread_mpi.h>
50 #include "gmx_fatal.h"
64 #include "mtop_util.h"
66 #define TPX_TAG_RELEASE "release"
68 /* This is the tag string which is stored in the tpx file.
69 * Change this if you want to change the tpx format in a feature branch.
70 * This ensures that there will not be different tpx formats around which
71 * can not be distinguished.
73 static const char *tpx_tag = TPX_TAG_RELEASE;
75 /* This number should be increased whenever the file format changes! */
76 static const int tpx_version = 91;
78 /* This number should only be increased when you edit the TOPOLOGY section
79 * or the HEADER of the tpx format.
80 * This way we can maintain forward compatibility too for all analysis tools
81 * and/or external programs that only need to know the atom/residue names,
82 * charges, and bond connectivity.
84 * It first appeared in tpx version 26, when I also moved the inputrecord
85 * to the end of the tpx file, so we can just skip it if we only
88 static const int tpx_generation = 25;
90 /* This number should be the most recent backwards incompatible version
91 * I.e., if this number is 9, we cannot read tpx version 9 with this code.
93 static const int tpx_incompatible_version = 9;
97 /* Struct used to maintain tpx compatibility when function types are added */
99 int fvnr; /* file version number in which the function type first appeared */
100 int ftype; /* function type */
104 *The entries should be ordered in:
105 * 1. ascending file version number
106 * 2. ascending function type number
108 /*static const t_ftupd ftupd[] = {
109 { 20, F_CUBICBONDS },
113 { 22, F_DISRESVIOL },
119 { 26, F_DIHRESVIOL },
120 { 30, F_CROSS_BOND_BONDS },
121 { 30, F_CROSS_BOND_ANGLES },
122 { 30, F_UREY_BRADLEY },
123 { 30, F_POLARIZATION },
127 *The entries should be ordered in:
128 * 1. ascending function type number
129 * 2. ascending file version number
131 /* question; what is the purpose of the commented code above? */
132 static const t_ftupd ftupd[] = {
133 { 20, F_CUBICBONDS },
138 { 43, F_TABBONDSNC },
139 { 70, F_RESTRBONDS },
140 { 76, F_LINEAR_ANGLES },
141 { 30, F_CROSS_BOND_BONDS },
142 { 30, F_CROSS_BOND_ANGLES },
143 { 30, F_UREY_BRADLEY },
144 { 34, F_QUARTIC_ANGLES },
154 { 72, F_NPSOLVATION },
156 { 41, F_LJC_PAIRS_NB },
159 { 32, F_COUL_RECIP },
161 { 30, F_POLARIZATION },
164 { 22, F_DISRESVIOL },
168 { 26, F_DIHRESVIOL },
173 { 46, F_ECONSERVED },
174 { 69, F_VTEMP_NOLONGERUSED},
177 { 76, F_ANHARM_POL },
180 { 79, F_DVDL_BONDED, },
181 { 79, F_DVDL_RESTRAINT },
182 { 79, F_DVDL_TEMPERATURE },
185 #define NFTUPD asize(ftupd)
187 /* Needed for backward compatibility */
190 static void _do_section(t_fileio *fio,int key,gmx_bool bRead,const char *src,
196 if (gmx_fio_getftp(fio) == efTPA) {
198 gmx_fio_write_string(fio,itemstr[key]);
199 bDbg = gmx_fio_getdebug(fio);
200 gmx_fio_setdebug(fio,FALSE);
201 gmx_fio_write_string(fio,comment_str[key]);
202 gmx_fio_setdebug(fio,bDbg);
205 if (gmx_fio_getdebug(fio))
206 fprintf(stderr,"Looking for section %s (%s, %d)",
207 itemstr[key],src,line);
210 gmx_fio_do_string(fio,buf);
211 } while ((gmx_strcasecmp(buf,itemstr[key]) != 0));
213 if (gmx_strcasecmp(buf,itemstr[key]) != 0)
214 gmx_fatal(FARGS,"\nCould not find section heading %s",itemstr[key]);
215 else if (gmx_fio_getdebug(fio))
216 fprintf(stderr," and found it\n");
221 #define do_section(fio,key,bRead) _do_section(fio,key,bRead,__FILE__,__LINE__)
223 /**************************************************************
225 * Now the higer level routines that do io of the structures and arrays
227 **************************************************************/
228 static void do_pullgrp(t_fileio *fio, t_pullgrp *pgrp, gmx_bool bRead,
234 gmx_fio_do_int(fio,pgrp->nat);
236 snew(pgrp->ind,pgrp->nat);
237 bDum=gmx_fio_ndo_int(fio,pgrp->ind,pgrp->nat);
238 gmx_fio_do_int(fio,pgrp->nweight);
240 snew(pgrp->weight,pgrp->nweight);
241 bDum=gmx_fio_ndo_real(fio,pgrp->weight,pgrp->nweight);
242 gmx_fio_do_int(fio,pgrp->pbcatom);
243 gmx_fio_do_rvec(fio,pgrp->vec);
244 gmx_fio_do_rvec(fio,pgrp->init);
245 gmx_fio_do_real(fio,pgrp->rate);
246 gmx_fio_do_real(fio,pgrp->k);
247 if (file_version >= 56) {
248 gmx_fio_do_real(fio,pgrp->kB);
254 static void do_expandedvals(t_fileio *fio,t_expanded *expand,int n_lambda, gmx_bool bRead, int file_version)
256 /* i is used in the ndo_double macro*/
262 if (file_version >= 79)
268 snew(expand->init_lambda_weights,n_lambda);
270 bDum=gmx_fio_ndo_real(fio,expand->init_lambda_weights,n_lambda);
271 gmx_fio_do_gmx_bool(fio,expand->bInit_weights);
274 gmx_fio_do_int(fio,expand->nstexpanded);
275 gmx_fio_do_int(fio,expand->elmcmove);
276 gmx_fio_do_int(fio,expand->elamstats);
277 gmx_fio_do_int(fio,expand->lmc_repeats);
278 gmx_fio_do_int(fio,expand->gibbsdeltalam);
279 gmx_fio_do_int(fio,expand->lmc_forced_nstart);
280 gmx_fio_do_int(fio,expand->lmc_seed);
281 gmx_fio_do_real(fio,expand->mc_temp);
282 gmx_fio_do_int(fio,expand->bSymmetrizedTMatrix);
283 gmx_fio_do_int(fio,expand->nstTij);
284 gmx_fio_do_int(fio,expand->minvarmin);
285 gmx_fio_do_int(fio,expand->c_range);
286 gmx_fio_do_real(fio,expand->wl_scale);
287 gmx_fio_do_real(fio,expand->wl_ratio);
288 gmx_fio_do_real(fio,expand->init_wl_delta);
289 gmx_fio_do_gmx_bool(fio,expand->bWLoneovert);
290 gmx_fio_do_int(fio,expand->elmceq);
291 gmx_fio_do_int(fio,expand->equil_steps);
292 gmx_fio_do_int(fio,expand->equil_samples);
293 gmx_fio_do_int(fio,expand->equil_n_at_lam);
294 gmx_fio_do_real(fio,expand->equil_wl_delta);
295 gmx_fio_do_real(fio,expand->equil_ratio);
299 static void do_simtempvals(t_fileio *fio,t_simtemp *simtemp, int n_lambda, gmx_bool bRead,
304 if (file_version >= 79)
306 gmx_fio_do_int(fio,simtemp->eSimTempScale);
307 gmx_fio_do_real(fio,simtemp->simtemp_high);
308 gmx_fio_do_real(fio,simtemp->simtemp_low);
313 snew(simtemp->temperatures,n_lambda);
315 bDum=gmx_fio_ndo_real(fio,simtemp->temperatures,n_lambda);
320 static void do_fepvals(t_fileio *fio,t_lambda *fepvals,gmx_bool bRead, int file_version)
322 /* i is defined in the ndo_double macro; use g to iterate. */
328 /* free energy values */
329 if (file_version >= 79)
331 gmx_fio_do_int(fio,fepvals->init_fep_state);
332 gmx_fio_do_double(fio,fepvals->init_lambda);
333 gmx_fio_do_double(fio,fepvals->delta_lambda);
335 else if (file_version >= 59) {
336 gmx_fio_do_double(fio,fepvals->init_lambda);
337 gmx_fio_do_double(fio,fepvals->delta_lambda);
339 gmx_fio_do_real(fio,rdum);
340 fepvals->init_lambda = rdum;
341 gmx_fio_do_real(fio,rdum);
342 fepvals->delta_lambda = rdum;
344 if (file_version >= 79)
346 gmx_fio_do_int(fio,fepvals->n_lambda);
349 snew(fepvals->all_lambda,efptNR);
351 for (g=0;g<efptNR;g++)
353 if (fepvals->n_lambda > 0) {
356 snew(fepvals->all_lambda[g],fepvals->n_lambda);
358 bDum=gmx_fio_ndo_double(fio,fepvals->all_lambda[g],fepvals->n_lambda);
359 bDum=gmx_fio_ndo_int(fio,fepvals->separate_dvdl,efptNR);
361 else if (fepvals->init_lambda >= 0)
363 fepvals->separate_dvdl[efptFEP] = TRUE;
367 else if (file_version >= 64)
369 gmx_fio_do_int(fio,fepvals->n_lambda);
370 snew(fepvals->all_lambda,efptNR);
373 snew(fepvals->all_lambda[efptFEP],fepvals->n_lambda);
375 bDum=gmx_fio_ndo_double(fio,fepvals->all_lambda[efptFEP],fepvals->n_lambda);
376 if (fepvals->init_lambda >= 0)
378 fepvals->separate_dvdl[efptFEP] = TRUE;
380 /* still allocate the all_lambda array's contents. */
381 for (g=0;g<efptNR;g++)
383 if (fepvals->n_lambda > 0) {
386 snew(fepvals->all_lambda[g],fepvals->n_lambda);
393 fepvals->n_lambda = 0;
394 fepvals->all_lambda = NULL;
395 if (fepvals->init_lambda >= 0)
397 fepvals->separate_dvdl[efptFEP] = TRUE;
400 if (file_version >= 13)
402 gmx_fio_do_real(fio,fepvals->sc_alpha);
406 fepvals->sc_alpha = 0;
408 if (file_version >= 38)
410 gmx_fio_do_int(fio,fepvals->sc_power);
414 fepvals->sc_power = 2;
416 if (file_version >= 79)
418 gmx_fio_do_real(fio,fepvals->sc_r_power);
422 fepvals->sc_r_power = 6.0;
424 if (file_version >= 15)
426 gmx_fio_do_real(fio,fepvals->sc_sigma);
430 fepvals->sc_sigma = 0.3;
434 if (file_version >= 71)
436 fepvals->sc_sigma_min = fepvals->sc_sigma;
440 fepvals->sc_sigma_min = 0;
443 if (file_version >= 79)
445 gmx_fio_do_int(fio,fepvals->bScCoul);
449 fepvals->bScCoul = TRUE;
451 if (file_version >= 64) {
452 gmx_fio_do_int(fio,fepvals->nstdhdl);
454 fepvals->nstdhdl = 1;
457 if (file_version >= 73)
459 gmx_fio_do_int(fio, fepvals->separate_dhdl_file);
460 gmx_fio_do_int(fio, fepvals->dhdl_derivatives);
464 fepvals->separate_dhdl_file = esepdhdlfileYES;
465 fepvals->dhdl_derivatives = edhdlderivativesYES;
467 if (file_version >= 71)
469 gmx_fio_do_int(fio,fepvals->dh_hist_size);
470 gmx_fio_do_double(fio,fepvals->dh_hist_spacing);
474 fepvals->dh_hist_size = 0;
475 fepvals->dh_hist_spacing = 0.1;
477 if (file_version >= 79)
479 gmx_fio_do_int(fio,fepvals->bPrintEnergy);
483 fepvals->bPrintEnergy = FALSE;
487 static void do_pull(t_fileio *fio, t_pull *pull,gmx_bool bRead, int file_version)
491 gmx_fio_do_int(fio,pull->ngrp);
492 gmx_fio_do_int(fio,pull->eGeom);
493 gmx_fio_do_ivec(fio,pull->dim);
494 gmx_fio_do_real(fio,pull->cyl_r1);
495 gmx_fio_do_real(fio,pull->cyl_r0);
496 gmx_fio_do_real(fio,pull->constr_tol);
497 gmx_fio_do_int(fio,pull->nstxout);
498 gmx_fio_do_int(fio,pull->nstfout);
500 snew(pull->grp,pull->ngrp+1);
501 for(g=0; g<pull->ngrp+1; g++)
502 do_pullgrp(fio,&pull->grp[g],bRead,file_version);
506 static void do_rotgrp(t_fileio *fio, t_rotgrp *rotg,gmx_bool bRead, int file_version)
511 gmx_fio_do_int(fio,rotg->eType);
512 gmx_fio_do_int(fio,rotg->bMassW);
513 gmx_fio_do_int(fio,rotg->nat);
515 snew(rotg->ind,rotg->nat);
516 gmx_fio_ndo_int(fio,rotg->ind,rotg->nat);
518 snew(rotg->x_ref,rotg->nat);
519 gmx_fio_ndo_rvec(fio,rotg->x_ref,rotg->nat);
520 gmx_fio_do_rvec(fio,rotg->vec);
521 gmx_fio_do_rvec(fio,rotg->pivot);
522 gmx_fio_do_real(fio,rotg->rate);
523 gmx_fio_do_real(fio,rotg->k);
524 gmx_fio_do_real(fio,rotg->slab_dist);
525 gmx_fio_do_real(fio,rotg->min_gaussian);
526 gmx_fio_do_real(fio,rotg->eps);
527 gmx_fio_do_int(fio,rotg->eFittype);
528 gmx_fio_do_int(fio,rotg->PotAngle_nstep);
529 gmx_fio_do_real(fio,rotg->PotAngle_step);
532 static void do_rot(t_fileio *fio, t_rot *rot,gmx_bool bRead, int file_version)
536 gmx_fio_do_int(fio,rot->ngrp);
537 gmx_fio_do_int(fio,rot->nstrout);
538 gmx_fio_do_int(fio,rot->nstsout);
540 snew(rot->grp,rot->ngrp);
541 for(g=0; g<rot->ngrp; g++)
542 do_rotgrp(fio, &rot->grp[g],bRead,file_version);
546 static void do_inputrec(t_fileio *fio, t_inputrec *ir,gmx_bool bRead,
547 int file_version, real *fudgeQQ)
549 int i,j,k,*tmp,idum=0;
554 real zerotemptime,finish_t,init_temp,finish_temp;
556 if (file_version != tpx_version)
558 /* Give a warning about features that are not accessible */
559 fprintf(stderr,"Note: file tpx version %d, software tpx version %d\n",
560 file_version,tpx_version);
568 if (file_version == 0)
573 /* Basic inputrec stuff */
574 gmx_fio_do_int(fio,ir->eI);
575 if (file_version >= 62) {
576 gmx_fio_do_gmx_large_int(fio, ir->nsteps);
578 gmx_fio_do_int(fio,idum);
581 if(file_version > 25) {
582 if (file_version >= 62) {
583 gmx_fio_do_gmx_large_int(fio, ir->init_step);
585 gmx_fio_do_int(fio,idum);
586 ir->init_step = idum;
592 if(file_version >= 58)
593 gmx_fio_do_int(fio,ir->simulation_part);
595 ir->simulation_part=1;
597 if (file_version >= 67) {
598 gmx_fio_do_int(fio,ir->nstcalcenergy);
600 ir->nstcalcenergy = 1;
602 if (file_version < 53) {
603 /* The pbc info has been moved out of do_inputrec,
604 * since we always want it, also without reading the inputrec.
606 gmx_fio_do_int(fio,ir->ePBC);
607 if ((file_version <= 15) && (ir->ePBC == 2))
609 if (file_version >= 45) {
610 gmx_fio_do_int(fio,ir->bPeriodicMols);
614 ir->bPeriodicMols = TRUE;
616 ir->bPeriodicMols = FALSE;
620 if (file_version >= 81)
622 gmx_fio_do_int(fio,ir->cutoff_scheme);
626 ir->cutoff_scheme = ecutsGROUP;
628 gmx_fio_do_int(fio,ir->ns_type);
629 gmx_fio_do_int(fio,ir->nstlist);
630 gmx_fio_do_int(fio,ir->ndelta);
631 if (file_version < 41) {
632 gmx_fio_do_int(fio,idum);
633 gmx_fio_do_int(fio,idum);
635 if (file_version >= 45)
636 gmx_fio_do_real(fio,ir->rtpi);
639 gmx_fio_do_int(fio,ir->nstcomm);
640 if (file_version > 34)
641 gmx_fio_do_int(fio,ir->comm_mode);
642 else if (ir->nstcomm < 0)
643 ir->comm_mode = ecmANGULAR;
645 ir->comm_mode = ecmLINEAR;
646 ir->nstcomm = abs(ir->nstcomm);
648 if(file_version > 25)
649 gmx_fio_do_int(fio,ir->nstcheckpoint);
653 gmx_fio_do_int(fio,ir->nstcgsteep);
656 gmx_fio_do_int(fio,ir->nbfgscorr);
660 gmx_fio_do_int(fio,ir->nstlog);
661 gmx_fio_do_int(fio,ir->nstxout);
662 gmx_fio_do_int(fio,ir->nstvout);
663 gmx_fio_do_int(fio,ir->nstfout);
664 gmx_fio_do_int(fio,ir->nstenergy);
665 gmx_fio_do_int(fio,ir->nstxtcout);
666 if (file_version >= 59) {
667 gmx_fio_do_double(fio,ir->init_t);
668 gmx_fio_do_double(fio,ir->delta_t);
670 gmx_fio_do_real(fio,rdum);
672 gmx_fio_do_real(fio,rdum);
675 gmx_fio_do_real(fio,ir->xtcprec);
676 if (file_version < 19) {
677 gmx_fio_do_int(fio,idum);
678 gmx_fio_do_int(fio,idum);
680 if(file_version < 18)
681 gmx_fio_do_int(fio,idum);
682 if (file_version >= 81) {
683 gmx_fio_do_real(fio,ir->verletbuf_drift);
685 ir->verletbuf_drift = 0;
687 gmx_fio_do_real(fio,ir->rlist);
688 if (file_version >= 67) {
689 gmx_fio_do_real(fio,ir->rlistlong);
691 if(file_version >= 82 && file_version != 90)
693 gmx_fio_do_int(fio,ir->nstcalclr);
697 /* Calculate at NS steps */
698 ir->nstcalclr = ir->nstlist;
700 gmx_fio_do_int(fio,ir->coulombtype);
701 if (file_version < 32 && ir->coulombtype == eelRF)
702 ir->coulombtype = eelRF_NEC;
703 if (file_version >= 81)
705 gmx_fio_do_int(fio,ir->coulomb_modifier);
709 ir->coulomb_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
711 gmx_fio_do_real(fio,ir->rcoulomb_switch);
712 gmx_fio_do_real(fio,ir->rcoulomb);
713 gmx_fio_do_int(fio,ir->vdwtype);
714 if (file_version >= 81)
716 gmx_fio_do_int(fio,ir->vdw_modifier);
720 ir->vdw_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
722 gmx_fio_do_real(fio,ir->rvdw_switch);
723 gmx_fio_do_real(fio,ir->rvdw);
724 if (file_version < 67) {
725 ir->rlistlong = max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb));
727 gmx_fio_do_int(fio,ir->eDispCorr);
728 gmx_fio_do_real(fio,ir->epsilon_r);
729 if (file_version >= 37) {
730 gmx_fio_do_real(fio,ir->epsilon_rf);
732 if (EEL_RF(ir->coulombtype)) {
733 ir->epsilon_rf = ir->epsilon_r;
736 ir->epsilon_rf = 1.0;
739 if (file_version >= 29)
740 gmx_fio_do_real(fio,ir->tabext);
744 if(file_version > 25) {
745 gmx_fio_do_int(fio,ir->gb_algorithm);
746 gmx_fio_do_int(fio,ir->nstgbradii);
747 gmx_fio_do_real(fio,ir->rgbradii);
748 gmx_fio_do_real(fio,ir->gb_saltconc);
749 gmx_fio_do_int(fio,ir->implicit_solvent);
751 ir->gb_algorithm=egbSTILL;
755 ir->implicit_solvent=eisNO;
759 gmx_fio_do_real(fio,ir->gb_epsilon_solvent);
760 gmx_fio_do_real(fio,ir->gb_obc_alpha);
761 gmx_fio_do_real(fio,ir->gb_obc_beta);
762 gmx_fio_do_real(fio,ir->gb_obc_gamma);
765 gmx_fio_do_real(fio,ir->gb_dielectric_offset);
766 gmx_fio_do_int(fio,ir->sa_algorithm);
770 ir->gb_dielectric_offset = 0.009;
771 ir->sa_algorithm = esaAPPROX;
773 gmx_fio_do_real(fio,ir->sa_surface_tension);
775 /* Override sa_surface_tension if it is not changed in the mpd-file */
776 if(ir->sa_surface_tension<0)
778 if(ir->gb_algorithm==egbSTILL)
780 ir->sa_surface_tension = 0.0049 * 100 * CAL2JOULE;
782 else if(ir->gb_algorithm==egbHCT || ir->gb_algorithm==egbOBC)
784 ir->sa_surface_tension = 0.0054 * 100 * CAL2JOULE;
791 /* Better use sensible values than insane (0.0) ones... */
792 ir->gb_epsilon_solvent = 80;
793 ir->gb_obc_alpha = 1.0;
794 ir->gb_obc_beta = 0.8;
795 ir->gb_obc_gamma = 4.85;
796 ir->sa_surface_tension = 2.092;
800 if (file_version >= 81)
802 gmx_fio_do_real(fio,ir->fourier_spacing);
806 ir->fourier_spacing = 0.0;
808 gmx_fio_do_int(fio,ir->nkx);
809 gmx_fio_do_int(fio,ir->nky);
810 gmx_fio_do_int(fio,ir->nkz);
811 gmx_fio_do_int(fio,ir->pme_order);
812 gmx_fio_do_real(fio,ir->ewald_rtol);
814 if (file_version >=24)
815 gmx_fio_do_int(fio,ir->ewald_geometry);
817 ir->ewald_geometry=eewg3D;
819 if (file_version <=17) {
820 ir->epsilon_surface=0;
821 if (file_version==17)
822 gmx_fio_do_int(fio,idum);
825 gmx_fio_do_real(fio,ir->epsilon_surface);
827 gmx_fio_do_gmx_bool(fio,ir->bOptFFT);
829 gmx_fio_do_gmx_bool(fio,ir->bContinuation);
830 gmx_fio_do_int(fio,ir->etc);
831 /* before version 18, ir->etc was a gmx_bool (ir->btc),
832 * but the values 0 and 1 still mean no and
833 * berendsen temperature coupling, respectively.
835 if (file_version >= 79) {
836 gmx_fio_do_gmx_bool(fio,ir->bPrintNHChains);
838 if (file_version >= 71)
840 gmx_fio_do_int(fio,ir->nsttcouple);
844 ir->nsttcouple = ir->nstcalcenergy;
846 if (file_version <= 15)
848 gmx_fio_do_int(fio,idum);
850 if (file_version <=17)
852 gmx_fio_do_int(fio,ir->epct);
853 if (file_version <= 15)
857 ir->epct = epctSURFACETENSION;
859 gmx_fio_do_int(fio,idum);
862 /* we have removed the NO alternative at the beginning */
866 ir->epct=epctISOTROPIC;
870 ir->epc=epcBERENDSEN;
875 gmx_fio_do_int(fio,ir->epc);
876 gmx_fio_do_int(fio,ir->epct);
878 if (file_version >= 71)
880 gmx_fio_do_int(fio,ir->nstpcouple);
884 ir->nstpcouple = ir->nstcalcenergy;
886 gmx_fio_do_real(fio,ir->tau_p);
887 if (file_version <= 15) {
888 gmx_fio_do_rvec(fio,vdum);
889 clear_mat(ir->ref_p);
891 ir->ref_p[i][i] = vdum[i];
893 gmx_fio_do_rvec(fio,ir->ref_p[XX]);
894 gmx_fio_do_rvec(fio,ir->ref_p[YY]);
895 gmx_fio_do_rvec(fio,ir->ref_p[ZZ]);
897 if (file_version <= 15) {
898 gmx_fio_do_rvec(fio,vdum);
899 clear_mat(ir->compress);
901 ir->compress[i][i] = vdum[i];
904 gmx_fio_do_rvec(fio,ir->compress[XX]);
905 gmx_fio_do_rvec(fio,ir->compress[YY]);
906 gmx_fio_do_rvec(fio,ir->compress[ZZ]);
908 if (file_version >= 47) {
909 gmx_fio_do_int(fio,ir->refcoord_scaling);
910 gmx_fio_do_rvec(fio,ir->posres_com);
911 gmx_fio_do_rvec(fio,ir->posres_comB);
913 ir->refcoord_scaling = erscNO;
914 clear_rvec(ir->posres_com);
915 clear_rvec(ir->posres_comB);
917 if((file_version > 25) && (file_version < 79))
918 gmx_fio_do_int(fio,ir->andersen_seed);
921 if(file_version < 26) {
922 gmx_fio_do_gmx_bool(fio,bSimAnn);
923 gmx_fio_do_real(fio,zerotemptime);
926 if (file_version < 37)
927 gmx_fio_do_real(fio,rdum);
929 gmx_fio_do_real(fio,ir->shake_tol);
930 if (file_version < 54)
931 gmx_fio_do_real(fio,*fudgeQQ);
933 gmx_fio_do_int(fio,ir->efep);
934 if (file_version <= 14 && ir->efep != efepNO)
938 do_fepvals(fio,ir->fepvals,bRead,file_version);
940 if (file_version >= 79)
942 gmx_fio_do_gmx_bool(fio,ir->bSimTemp);
950 ir->bSimTemp = FALSE;
954 do_simtempvals(fio,ir->simtempvals,ir->fepvals->n_lambda,bRead,file_version);
957 if (file_version >= 79)
959 gmx_fio_do_gmx_bool(fio,ir->bExpanded);
962 ir->bExpanded = TRUE;
966 ir->bExpanded = FALSE;
971 do_expandedvals(fio,ir->expandedvals,ir->fepvals->n_lambda,bRead,file_version);
973 if (file_version >= 57) {
974 gmx_fio_do_int(fio,ir->eDisre);
976 gmx_fio_do_int(fio,ir->eDisreWeighting);
977 if (file_version < 22) {
978 if (ir->eDisreWeighting == 0)
979 ir->eDisreWeighting = edrwEqual;
981 ir->eDisreWeighting = edrwConservative;
983 gmx_fio_do_gmx_bool(fio,ir->bDisreMixed);
984 gmx_fio_do_real(fio,ir->dr_fc);
985 gmx_fio_do_real(fio,ir->dr_tau);
986 gmx_fio_do_int(fio,ir->nstdisreout);
987 if (file_version >= 22) {
988 gmx_fio_do_real(fio,ir->orires_fc);
989 gmx_fio_do_real(fio,ir->orires_tau);
990 gmx_fio_do_int(fio,ir->nstorireout);
996 if(file_version >= 26 && file_version < 79) {
997 gmx_fio_do_real(fio,ir->dihre_fc);
998 if (file_version < 56)
1000 gmx_fio_do_real(fio,rdum);
1001 gmx_fio_do_int(fio,idum);
1007 gmx_fio_do_real(fio,ir->em_stepsize);
1008 gmx_fio_do_real(fio,ir->em_tol);
1009 if (file_version >= 22)
1010 gmx_fio_do_gmx_bool(fio,ir->bShakeSOR);
1012 ir->bShakeSOR = TRUE;
1013 if (file_version >= 11)
1014 gmx_fio_do_int(fio,ir->niter);
1017 fprintf(stderr,"Note: niter not in run input file, setting it to %d\n",
1020 if (file_version >= 21)
1021 gmx_fio_do_real(fio,ir->fc_stepsize);
1023 ir->fc_stepsize = 0;
1024 gmx_fio_do_int(fio,ir->eConstrAlg);
1025 gmx_fio_do_int(fio,ir->nProjOrder);
1026 gmx_fio_do_real(fio,ir->LincsWarnAngle);
1027 if (file_version <= 14)
1028 gmx_fio_do_int(fio,idum);
1029 if (file_version >=26)
1030 gmx_fio_do_int(fio,ir->nLincsIter);
1033 fprintf(stderr,"Note: nLincsIter not in run input file, setting it to %d\n",
1036 if (file_version < 33)
1037 gmx_fio_do_real(fio,bd_temp);
1038 gmx_fio_do_real(fio,ir->bd_fric);
1039 gmx_fio_do_int(fio,ir->ld_seed);
1040 if (file_version >= 33) {
1041 for(i=0; i<DIM; i++)
1042 gmx_fio_do_rvec(fio,ir->deform[i]);
1044 for(i=0; i<DIM; i++)
1045 clear_rvec(ir->deform[i]);
1047 if (file_version >= 14)
1048 gmx_fio_do_real(fio,ir->cos_accel);
1051 gmx_fio_do_int(fio,ir->userint1);
1052 gmx_fio_do_int(fio,ir->userint2);
1053 gmx_fio_do_int(fio,ir->userint3);
1054 gmx_fio_do_int(fio,ir->userint4);
1055 gmx_fio_do_real(fio,ir->userreal1);
1056 gmx_fio_do_real(fio,ir->userreal2);
1057 gmx_fio_do_real(fio,ir->userreal3);
1058 gmx_fio_do_real(fio,ir->userreal4);
1061 if (file_version >= 77) {
1062 gmx_fio_do_gmx_bool(fio,ir->bAdress);
1064 if (bRead) snew(ir->adress, 1);
1065 gmx_fio_do_int(fio,ir->adress->type);
1066 gmx_fio_do_real(fio,ir->adress->const_wf);
1067 gmx_fio_do_real(fio,ir->adress->ex_width);
1068 gmx_fio_do_real(fio,ir->adress->hy_width);
1069 gmx_fio_do_int(fio,ir->adress->icor);
1070 gmx_fio_do_int(fio,ir->adress->site);
1071 gmx_fio_do_rvec(fio,ir->adress->refs);
1072 gmx_fio_do_int(fio,ir->adress->n_tf_grps);
1073 gmx_fio_do_real(fio, ir->adress->ex_forcecap);
1074 gmx_fio_do_int(fio, ir->adress->n_energy_grps);
1075 gmx_fio_do_int(fio,ir->adress->do_hybridpairs);
1077 if (bRead)snew(ir->adress->tf_table_index,ir->adress->n_tf_grps);
1078 if (ir->adress->n_tf_grps > 0) {
1079 bDum=gmx_fio_ndo_int(fio,ir->adress->tf_table_index,ir->adress->n_tf_grps);
1081 if (bRead)snew(ir->adress->group_explicit,ir->adress->n_energy_grps);
1082 if (ir->adress->n_energy_grps > 0) {
1083 bDum=gmx_fio_ndo_int(fio, ir->adress->group_explicit,ir->adress->n_energy_grps);
1087 ir->bAdress = FALSE;
1091 if (file_version >= 48) {
1092 gmx_fio_do_int(fio,ir->ePull);
1093 if (ir->ePull != epullNO) {
1096 do_pull(fio, ir->pull,bRead,file_version);
1099 ir->ePull = epullNO;
1102 /* Enforced rotation */
1103 if (file_version >= 74) {
1104 gmx_fio_do_int(fio,ir->bRot);
1105 if (ir->bRot == TRUE) {
1108 do_rot(fio, ir->rot,bRead,file_version);
1115 gmx_fio_do_int(fio,ir->opts.ngtc);
1116 if (file_version >= 69) {
1117 gmx_fio_do_int(fio,ir->opts.nhchainlength);
1119 ir->opts.nhchainlength = 1;
1121 gmx_fio_do_int(fio,ir->opts.ngacc);
1122 gmx_fio_do_int(fio,ir->opts.ngfrz);
1123 gmx_fio_do_int(fio,ir->opts.ngener);
1126 snew(ir->opts.nrdf, ir->opts.ngtc);
1127 snew(ir->opts.ref_t, ir->opts.ngtc);
1128 snew(ir->opts.annealing, ir->opts.ngtc);
1129 snew(ir->opts.anneal_npoints, ir->opts.ngtc);
1130 snew(ir->opts.anneal_time, ir->opts.ngtc);
1131 snew(ir->opts.anneal_temp, ir->opts.ngtc);
1132 snew(ir->opts.tau_t, ir->opts.ngtc);
1133 snew(ir->opts.nFreeze,ir->opts.ngfrz);
1134 snew(ir->opts.acc, ir->opts.ngacc);
1135 snew(ir->opts.egp_flags,ir->opts.ngener*ir->opts.ngener);
1137 if (ir->opts.ngtc > 0) {
1138 if (bRead && file_version<13) {
1139 snew(tmp,ir->opts.ngtc);
1140 bDum=gmx_fio_ndo_int(fio,tmp, ir->opts.ngtc);
1141 for(i=0; i<ir->opts.ngtc; i++)
1142 ir->opts.nrdf[i] = tmp[i];
1145 bDum=gmx_fio_ndo_real(fio,ir->opts.nrdf, ir->opts.ngtc);
1147 bDum=gmx_fio_ndo_real(fio,ir->opts.ref_t,ir->opts.ngtc);
1148 bDum=gmx_fio_ndo_real(fio,ir->opts.tau_t,ir->opts.ngtc);
1149 if (file_version<33 && ir->eI==eiBD) {
1150 for(i=0; i<ir->opts.ngtc; i++)
1151 ir->opts.tau_t[i] = bd_temp;
1154 if (ir->opts.ngfrz > 0)
1155 bDum=gmx_fio_ndo_ivec(fio,ir->opts.nFreeze,ir->opts.ngfrz);
1156 if (ir->opts.ngacc > 0)
1157 gmx_fio_ndo_rvec(fio,ir->opts.acc,ir->opts.ngacc);
1158 if (file_version >= 12)
1159 bDum=gmx_fio_ndo_int(fio,ir->opts.egp_flags,
1160 ir->opts.ngener*ir->opts.ngener);
1162 if(bRead && file_version < 26) {
1163 for(i=0;i<ir->opts.ngtc;i++) {
1165 ir->opts.annealing[i] = eannSINGLE;
1166 ir->opts.anneal_npoints[i] = 2;
1167 snew(ir->opts.anneal_time[i],2);
1168 snew(ir->opts.anneal_temp[i],2);
1169 /* calculate the starting/ending temperatures from reft, zerotemptime, and nsteps */
1170 finish_t = ir->init_t + ir->nsteps * ir->delta_t;
1171 init_temp = ir->opts.ref_t[i]*(1-ir->init_t/zerotemptime);
1172 finish_temp = ir->opts.ref_t[i]*(1-finish_t/zerotemptime);
1173 ir->opts.anneal_time[i][0] = ir->init_t;
1174 ir->opts.anneal_time[i][1] = finish_t;
1175 ir->opts.anneal_temp[i][0] = init_temp;
1176 ir->opts.anneal_temp[i][1] = finish_temp;
1178 ir->opts.annealing[i] = eannNO;
1179 ir->opts.anneal_npoints[i] = 0;
1183 /* file version 26 or later */
1184 /* First read the lists with annealing and npoints for each group */
1185 bDum=gmx_fio_ndo_int(fio,ir->opts.annealing,ir->opts.ngtc);
1186 bDum=gmx_fio_ndo_int(fio,ir->opts.anneal_npoints,ir->opts.ngtc);
1187 for(j=0;j<(ir->opts.ngtc);j++) {
1188 k=ir->opts.anneal_npoints[j];
1190 snew(ir->opts.anneal_time[j],k);
1191 snew(ir->opts.anneal_temp[j],k);
1193 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_time[j],k);
1194 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_temp[j],k);
1198 if (file_version >= 45) {
1199 gmx_fio_do_int(fio,ir->nwall);
1200 gmx_fio_do_int(fio,ir->wall_type);
1201 if (file_version >= 50)
1202 gmx_fio_do_real(fio,ir->wall_r_linpot);
1204 ir->wall_r_linpot = -1;
1205 gmx_fio_do_int(fio,ir->wall_atomtype[0]);
1206 gmx_fio_do_int(fio,ir->wall_atomtype[1]);
1207 gmx_fio_do_real(fio,ir->wall_density[0]);
1208 gmx_fio_do_real(fio,ir->wall_density[1]);
1209 gmx_fio_do_real(fio,ir->wall_ewald_zfac);
1213 ir->wall_atomtype[0] = -1;
1214 ir->wall_atomtype[1] = -1;
1215 ir->wall_density[0] = 0;
1216 ir->wall_density[1] = 0;
1217 ir->wall_ewald_zfac = 3;
1219 /* Cosine stuff for electric fields */
1220 for(j=0; (j<DIM); j++) {
1221 gmx_fio_do_int(fio,ir->ex[j].n);
1222 gmx_fio_do_int(fio,ir->et[j].n);
1224 snew(ir->ex[j].a, ir->ex[j].n);
1225 snew(ir->ex[j].phi,ir->ex[j].n);
1226 snew(ir->et[j].a, ir->et[j].n);
1227 snew(ir->et[j].phi,ir->et[j].n);
1229 bDum=gmx_fio_ndo_real(fio,ir->ex[j].a, ir->ex[j].n);
1230 bDum=gmx_fio_ndo_real(fio,ir->ex[j].phi,ir->ex[j].n);
1231 bDum=gmx_fio_ndo_real(fio,ir->et[j].a, ir->et[j].n);
1232 bDum=gmx_fio_ndo_real(fio,ir->et[j].phi,ir->et[j].n);
1236 if(file_version>=39){
1237 gmx_fio_do_gmx_bool(fio,ir->bQMMM);
1238 gmx_fio_do_int(fio,ir->QMMMscheme);
1239 gmx_fio_do_real(fio,ir->scalefactor);
1240 gmx_fio_do_int(fio,ir->opts.ngQM);
1242 snew(ir->opts.QMmethod, ir->opts.ngQM);
1243 snew(ir->opts.QMbasis, ir->opts.ngQM);
1244 snew(ir->opts.QMcharge, ir->opts.ngQM);
1245 snew(ir->opts.QMmult, ir->opts.ngQM);
1246 snew(ir->opts.bSH, ir->opts.ngQM);
1247 snew(ir->opts.CASorbitals, ir->opts.ngQM);
1248 snew(ir->opts.CASelectrons,ir->opts.ngQM);
1249 snew(ir->opts.SAon, ir->opts.ngQM);
1250 snew(ir->opts.SAoff, ir->opts.ngQM);
1251 snew(ir->opts.SAsteps, ir->opts.ngQM);
1252 snew(ir->opts.bOPT, ir->opts.ngQM);
1253 snew(ir->opts.bTS, ir->opts.ngQM);
1255 if (ir->opts.ngQM > 0) {
1256 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmethod,ir->opts.ngQM);
1257 bDum=gmx_fio_ndo_int(fio,ir->opts.QMbasis,ir->opts.ngQM);
1258 bDum=gmx_fio_ndo_int(fio,ir->opts.QMcharge,ir->opts.ngQM);
1259 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmult,ir->opts.ngQM);
1260 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bSH,ir->opts.ngQM);
1261 bDum=gmx_fio_ndo_int(fio,ir->opts.CASorbitals,ir->opts.ngQM);
1262 bDum=gmx_fio_ndo_int(fio,ir->opts.CASelectrons,ir->opts.ngQM);
1263 bDum=gmx_fio_ndo_real(fio,ir->opts.SAon,ir->opts.ngQM);
1264 bDum=gmx_fio_ndo_real(fio,ir->opts.SAoff,ir->opts.ngQM);
1265 bDum=gmx_fio_ndo_int(fio,ir->opts.SAsteps,ir->opts.ngQM);
1266 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bOPT,ir->opts.ngQM);
1267 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bTS,ir->opts.ngQM);
1269 /* end of QMMM stuff */
1274 static void do_harm(t_fileio *fio, t_iparams *iparams,gmx_bool bRead)
1276 gmx_fio_do_real(fio,iparams->harmonic.rA);
1277 gmx_fio_do_real(fio,iparams->harmonic.krA);
1278 gmx_fio_do_real(fio,iparams->harmonic.rB);
1279 gmx_fio_do_real(fio,iparams->harmonic.krB);
1282 void do_iparams(t_fileio *fio, t_functype ftype,t_iparams *iparams,
1283 gmx_bool bRead, int file_version)
1290 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1298 do_harm(fio, iparams,bRead);
1299 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && bRead) {
1300 /* Correct incorrect storage of parameters */
1301 iparams->pdihs.phiB = iparams->pdihs.phiA;
1302 iparams->pdihs.cpB = iparams->pdihs.cpA;
1305 case F_LINEAR_ANGLES:
1306 gmx_fio_do_real(fio,iparams->linangle.klinA);
1307 gmx_fio_do_real(fio,iparams->linangle.aA);
1308 gmx_fio_do_real(fio,iparams->linangle.klinB);
1309 gmx_fio_do_real(fio,iparams->linangle.aB);
1312 gmx_fio_do_real(fio,iparams->fene.bm);
1313 gmx_fio_do_real(fio,iparams->fene.kb);
1316 gmx_fio_do_real(fio,iparams->restraint.lowA);
1317 gmx_fio_do_real(fio,iparams->restraint.up1A);
1318 gmx_fio_do_real(fio,iparams->restraint.up2A);
1319 gmx_fio_do_real(fio,iparams->restraint.kA);
1320 gmx_fio_do_real(fio,iparams->restraint.lowB);
1321 gmx_fio_do_real(fio,iparams->restraint.up1B);
1322 gmx_fio_do_real(fio,iparams->restraint.up2B);
1323 gmx_fio_do_real(fio,iparams->restraint.kB);
1329 gmx_fio_do_real(fio,iparams->tab.kA);
1330 gmx_fio_do_int(fio,iparams->tab.table);
1331 gmx_fio_do_real(fio,iparams->tab.kB);
1333 case F_CROSS_BOND_BONDS:
1334 gmx_fio_do_real(fio,iparams->cross_bb.r1e);
1335 gmx_fio_do_real(fio,iparams->cross_bb.r2e);
1336 gmx_fio_do_real(fio,iparams->cross_bb.krr);
1338 case F_CROSS_BOND_ANGLES:
1339 gmx_fio_do_real(fio,iparams->cross_ba.r1e);
1340 gmx_fio_do_real(fio,iparams->cross_ba.r2e);
1341 gmx_fio_do_real(fio,iparams->cross_ba.r3e);
1342 gmx_fio_do_real(fio,iparams->cross_ba.krt);
1344 case F_UREY_BRADLEY:
1345 gmx_fio_do_real(fio,iparams->u_b.thetaA);
1346 gmx_fio_do_real(fio,iparams->u_b.kthetaA);
1347 gmx_fio_do_real(fio,iparams->u_b.r13A);
1348 gmx_fio_do_real(fio,iparams->u_b.kUBA);
1349 if (file_version >= 79) {
1350 gmx_fio_do_real(fio,iparams->u_b.thetaB);
1351 gmx_fio_do_real(fio,iparams->u_b.kthetaB);
1352 gmx_fio_do_real(fio,iparams->u_b.r13B);
1353 gmx_fio_do_real(fio,iparams->u_b.kUBB);
1355 iparams->u_b.thetaB=iparams->u_b.thetaA;
1356 iparams->u_b.kthetaB=iparams->u_b.kthetaA;
1357 iparams->u_b.r13B=iparams->u_b.r13A;
1358 iparams->u_b.kUBB=iparams->u_b.kUBA;
1361 case F_QUARTIC_ANGLES:
1362 gmx_fio_do_real(fio,iparams->qangle.theta);
1363 bDum=gmx_fio_ndo_real(fio,iparams->qangle.c,5);
1366 gmx_fio_do_real(fio,iparams->bham.a);
1367 gmx_fio_do_real(fio,iparams->bham.b);
1368 gmx_fio_do_real(fio,iparams->bham.c);
1371 gmx_fio_do_real(fio,iparams->morse.b0A);
1372 gmx_fio_do_real(fio,iparams->morse.cbA);
1373 gmx_fio_do_real(fio,iparams->morse.betaA);
1374 if (file_version >= 79) {
1375 gmx_fio_do_real(fio,iparams->morse.b0B);
1376 gmx_fio_do_real(fio,iparams->morse.cbB);
1377 gmx_fio_do_real(fio,iparams->morse.betaB);
1379 iparams->morse.b0B = iparams->morse.b0A;
1380 iparams->morse.cbB = iparams->morse.cbA;
1381 iparams->morse.betaB = iparams->morse.betaA;
1385 gmx_fio_do_real(fio,iparams->cubic.b0);
1386 gmx_fio_do_real(fio,iparams->cubic.kb);
1387 gmx_fio_do_real(fio,iparams->cubic.kcub);
1391 case F_POLARIZATION:
1392 gmx_fio_do_real(fio,iparams->polarize.alpha);
1395 gmx_fio_do_real(fio,iparams->anharm_polarize.alpha);
1396 gmx_fio_do_real(fio,iparams->anharm_polarize.drcut);
1397 gmx_fio_do_real(fio,iparams->anharm_polarize.khyp);
1400 if (file_version < 31)
1401 gmx_fatal(FARGS,"Old tpr files with water_polarization not supported. Make a new.");
1402 gmx_fio_do_real(fio,iparams->wpol.al_x);
1403 gmx_fio_do_real(fio,iparams->wpol.al_y);
1404 gmx_fio_do_real(fio,iparams->wpol.al_z);
1405 gmx_fio_do_real(fio,iparams->wpol.rOH);
1406 gmx_fio_do_real(fio,iparams->wpol.rHH);
1407 gmx_fio_do_real(fio,iparams->wpol.rOD);
1410 gmx_fio_do_real(fio,iparams->thole.a);
1411 gmx_fio_do_real(fio,iparams->thole.alpha1);
1412 gmx_fio_do_real(fio,iparams->thole.alpha2);
1413 gmx_fio_do_real(fio,iparams->thole.rfac);
1416 gmx_fio_do_real(fio,iparams->lj.c6);
1417 gmx_fio_do_real(fio,iparams->lj.c12);
1420 gmx_fio_do_real(fio,iparams->lj14.c6A);
1421 gmx_fio_do_real(fio,iparams->lj14.c12A);
1422 gmx_fio_do_real(fio,iparams->lj14.c6B);
1423 gmx_fio_do_real(fio,iparams->lj14.c12B);
1426 gmx_fio_do_real(fio,iparams->ljc14.fqq);
1427 gmx_fio_do_real(fio,iparams->ljc14.qi);
1428 gmx_fio_do_real(fio,iparams->ljc14.qj);
1429 gmx_fio_do_real(fio,iparams->ljc14.c6);
1430 gmx_fio_do_real(fio,iparams->ljc14.c12);
1432 case F_LJC_PAIRS_NB:
1433 gmx_fio_do_real(fio,iparams->ljcnb.qi);
1434 gmx_fio_do_real(fio,iparams->ljcnb.qj);
1435 gmx_fio_do_real(fio,iparams->ljcnb.c6);
1436 gmx_fio_do_real(fio,iparams->ljcnb.c12);
1442 gmx_fio_do_real(fio,iparams->pdihs.phiA);
1443 gmx_fio_do_real(fio,iparams->pdihs.cpA);
1444 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && file_version < 42) {
1445 /* Read the incorrectly stored multiplicity */
1446 gmx_fio_do_real(fio,iparams->harmonic.rB);
1447 gmx_fio_do_real(fio,iparams->harmonic.krB);
1448 iparams->pdihs.phiB = iparams->pdihs.phiA;
1449 iparams->pdihs.cpB = iparams->pdihs.cpA;
1451 gmx_fio_do_real(fio,iparams->pdihs.phiB);
1452 gmx_fio_do_real(fio,iparams->pdihs.cpB);
1453 gmx_fio_do_int(fio,iparams->pdihs.mult);
1457 gmx_fio_do_int(fio,iparams->disres.label);
1458 gmx_fio_do_int(fio,iparams->disres.type);
1459 gmx_fio_do_real(fio,iparams->disres.low);
1460 gmx_fio_do_real(fio,iparams->disres.up1);
1461 gmx_fio_do_real(fio,iparams->disres.up2);
1462 gmx_fio_do_real(fio,iparams->disres.kfac);
1465 gmx_fio_do_int(fio,iparams->orires.ex);
1466 gmx_fio_do_int(fio,iparams->orires.label);
1467 gmx_fio_do_int(fio,iparams->orires.power);
1468 gmx_fio_do_real(fio,iparams->orires.c);
1469 gmx_fio_do_real(fio,iparams->orires.obs);
1470 gmx_fio_do_real(fio,iparams->orires.kfac);
1473 if ( file_version < 72) {
1474 gmx_fio_do_int(fio,idum);
1475 gmx_fio_do_int(fio,idum);
1477 gmx_fio_do_real(fio,iparams->dihres.phiA);
1478 gmx_fio_do_real(fio,iparams->dihres.dphiA);
1479 gmx_fio_do_real(fio,iparams->dihres.kfacA);
1480 if (file_version >= 72) {
1481 gmx_fio_do_real(fio,iparams->dihres.phiB);
1482 gmx_fio_do_real(fio,iparams->dihres.dphiB);
1483 gmx_fio_do_real(fio,iparams->dihres.kfacB);
1485 iparams->dihres.phiB=iparams->dihres.phiA;
1486 iparams->dihres.dphiB=iparams->dihres.dphiA;
1487 iparams->dihres.kfacB=iparams->dihres.kfacA;
1491 gmx_fio_do_rvec(fio,iparams->posres.pos0A);
1492 gmx_fio_do_rvec(fio,iparams->posres.fcA);
1493 if (bRead && file_version < 27) {
1494 copy_rvec(iparams->posres.pos0A,iparams->posres.pos0B);
1495 copy_rvec(iparams->posres.fcA,iparams->posres.fcB);
1497 gmx_fio_do_rvec(fio,iparams->posres.pos0B);
1498 gmx_fio_do_rvec(fio,iparams->posres.fcB);
1502 gmx_fio_do_int(fio,iparams->fbposres.geom);
1503 gmx_fio_do_rvec(fio,iparams->fbposres.pos0);
1504 gmx_fio_do_real(fio,iparams->fbposres.r);
1505 gmx_fio_do_real(fio,iparams->fbposres.k);
1508 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA,NR_RBDIHS);
1509 if(file_version>=25)
1510 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB,NR_RBDIHS);
1513 /* Fourier dihedrals are internally represented
1514 * as Ryckaert-Bellemans since those are faster to compute.
1516 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA, NR_RBDIHS);
1517 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB, NR_RBDIHS);
1521 gmx_fio_do_real(fio,iparams->constr.dA);
1522 gmx_fio_do_real(fio,iparams->constr.dB);
1525 gmx_fio_do_real(fio,iparams->settle.doh);
1526 gmx_fio_do_real(fio,iparams->settle.dhh);
1529 gmx_fio_do_real(fio,iparams->vsite.a);
1534 gmx_fio_do_real(fio,iparams->vsite.a);
1535 gmx_fio_do_real(fio,iparams->vsite.b);
1540 gmx_fio_do_real(fio,iparams->vsite.a);
1541 gmx_fio_do_real(fio,iparams->vsite.b);
1542 gmx_fio_do_real(fio,iparams->vsite.c);
1545 gmx_fio_do_int(fio,iparams->vsiten.n);
1546 gmx_fio_do_real(fio,iparams->vsiten.a);
1551 /* We got rid of some parameters in version 68 */
1552 if(bRead && file_version<68)
1554 gmx_fio_do_real(fio,rdum);
1555 gmx_fio_do_real(fio,rdum);
1556 gmx_fio_do_real(fio,rdum);
1557 gmx_fio_do_real(fio,rdum);
1559 gmx_fio_do_real(fio,iparams->gb.sar);
1560 gmx_fio_do_real(fio,iparams->gb.st);
1561 gmx_fio_do_real(fio,iparams->gb.pi);
1562 gmx_fio_do_real(fio,iparams->gb.gbr);
1563 gmx_fio_do_real(fio,iparams->gb.bmlt);
1566 gmx_fio_do_int(fio,iparams->cmap.cmapA);
1567 gmx_fio_do_int(fio,iparams->cmap.cmapB);
1570 gmx_fatal(FARGS,"unknown function type %d (%s) in %s line %d",
1571 ftype,interaction_function[ftype].name,__FILE__,__LINE__);
1574 gmx_fio_unset_comment(fio);
1577 static void do_ilist(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,int file_version,
1584 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1586 if (file_version < 44) {
1587 for(i=0; i<MAXNODES; i++)
1588 gmx_fio_do_int(fio,idum);
1590 gmx_fio_do_int(fio,ilist->nr);
1592 snew(ilist->iatoms,ilist->nr);
1593 bDum=gmx_fio_ndo_int(fio,ilist->iatoms,ilist->nr);
1595 gmx_fio_unset_comment(fio);
1598 static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
1599 gmx_bool bRead, int file_version)
1605 gmx_fio_do_int(fio,ffparams->atnr);
1606 if (file_version < 57) {
1607 gmx_fio_do_int(fio,idum);
1609 gmx_fio_do_int(fio,ffparams->ntypes);
1611 fprintf(debug,"ffparams->atnr = %d, ntypes = %d\n",
1612 ffparams->atnr,ffparams->ntypes);
1614 snew(ffparams->functype,ffparams->ntypes);
1615 snew(ffparams->iparams,ffparams->ntypes);
1617 /* Read/write all the function types */
1618 bDum=gmx_fio_ndo_int(fio,ffparams->functype,ffparams->ntypes);
1620 pr_ivec(debug,0,"functype",ffparams->functype,ffparams->ntypes,TRUE);
1622 if (file_version >= 66) {
1623 gmx_fio_do_double(fio,ffparams->reppow);
1625 ffparams->reppow = 12.0;
1628 if (file_version >= 57) {
1629 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1632 /* Check whether all these function types are supported by the code.
1633 * In practice the code is backwards compatible, which means that the
1634 * numbering may have to be altered from old numbering to new numbering
1636 for (i=0; (i<ffparams->ntypes); i++) {
1638 /* Loop over file versions */
1639 for (k=0; (k<NFTUPD); k++)
1640 /* Compare the read file_version to the update table */
1641 if ((file_version < ftupd[k].fvnr) &&
1642 (ffparams->functype[i] >= ftupd[k].ftype)) {
1643 ffparams->functype[i] += 1;
1645 fprintf(debug,"Incrementing function type %d to %d (due to %s)\n",
1646 i,ffparams->functype[i],
1647 interaction_function[ftupd[k].ftype].longname);
1652 do_iparams(fio, ffparams->functype[i],&ffparams->iparams[i],bRead,
1655 pr_iparams(debug,ffparams->functype[i],&ffparams->iparams[i]);
1659 static void add_settle_atoms(t_ilist *ilist)
1663 /* Settle used to only store the first atom: add the other two */
1664 srenew(ilist->iatoms,2*ilist->nr);
1665 for(i=ilist->nr/2-1; i>=0; i--)
1667 ilist->iatoms[4*i+0] = ilist->iatoms[2*i+0];
1668 ilist->iatoms[4*i+1] = ilist->iatoms[2*i+1];
1669 ilist->iatoms[4*i+2] = ilist->iatoms[2*i+1] + 1;
1670 ilist->iatoms[4*i+3] = ilist->iatoms[2*i+1] + 2;
1672 ilist->nr = 2*ilist->nr;
1675 static void do_ilists(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,
1678 int i,j,renum[F_NRE];
1679 gmx_bool bDum=TRUE,bClear;
1682 for(j=0; (j<F_NRE); j++) {
1685 for (k=0; k<NFTUPD; k++)
1686 if ((file_version < ftupd[k].fvnr) && (j == ftupd[k].ftype))
1690 ilist[j].iatoms = NULL;
1692 do_ilist(fio, &ilist[j],bRead,file_version,j);
1693 if (file_version < 78 && j == F_SETTLE && ilist[j].nr > 0)
1695 add_settle_atoms(&ilist[j]);
1699 if (bRead && gmx_debug_at)
1700 pr_ilist(debug,0,interaction_function[j].longname,
1701 functype,&ilist[j],TRUE);
1706 static void do_idef(t_fileio *fio, gmx_ffparams_t *ffparams,gmx_moltype_t *molt,
1707 gmx_bool bRead, int file_version)
1709 do_ffparams(fio, ffparams,bRead,file_version);
1711 if (file_version >= 54) {
1712 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1715 do_ilists(fio, molt->ilist,bRead,file_version);
1718 static void do_block(t_fileio *fio, t_block *block,gmx_bool bRead,int file_version)
1720 int i,idum,dum_nra,*dum_a;
1723 if (file_version < 44)
1724 for(i=0; i<MAXNODES; i++)
1725 gmx_fio_do_int(fio,idum);
1726 gmx_fio_do_int(fio,block->nr);
1727 if (file_version < 51)
1728 gmx_fio_do_int(fio,dum_nra);
1730 block->nalloc_index = block->nr+1;
1731 snew(block->index,block->nalloc_index);
1733 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1735 if (file_version < 51 && dum_nra > 0) {
1736 snew(dum_a,dum_nra);
1737 bDum=gmx_fio_ndo_int(fio,dum_a,dum_nra);
1742 static void do_blocka(t_fileio *fio, t_blocka *block,gmx_bool bRead,
1748 if (file_version < 44)
1749 for(i=0; i<MAXNODES; i++)
1750 gmx_fio_do_int(fio,idum);
1751 gmx_fio_do_int(fio,block->nr);
1752 gmx_fio_do_int(fio,block->nra);
1754 block->nalloc_index = block->nr+1;
1755 snew(block->index,block->nalloc_index);
1756 block->nalloc_a = block->nra;
1757 snew(block->a,block->nalloc_a);
1759 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1760 bDum=gmx_fio_ndo_int(fio,block->a,block->nra);
1763 static void do_atom(t_fileio *fio, t_atom *atom,int ngrp,gmx_bool bRead,
1764 int file_version, gmx_groups_t *groups,int atnr)
1768 gmx_fio_do_real(fio,atom->m);
1769 gmx_fio_do_real(fio,atom->q);
1770 gmx_fio_do_real(fio,atom->mB);
1771 gmx_fio_do_real(fio,atom->qB);
1772 gmx_fio_do_ushort(fio, atom->type);
1773 gmx_fio_do_ushort(fio, atom->typeB);
1774 gmx_fio_do_int(fio,atom->ptype);
1775 gmx_fio_do_int(fio,atom->resind);
1776 if (file_version >= 52)
1777 gmx_fio_do_int(fio,atom->atomnumber);
1779 atom->atomnumber = NOTSET;
1780 if (file_version < 23)
1782 else if (file_version < 39)
1787 if (file_version < 57) {
1788 unsigned char uchar[egcNR];
1789 gmx_fio_ndo_uchar(fio,uchar,myngrp);
1790 for(i=myngrp; (i<ngrp); i++) {
1793 /* Copy the old data format to the groups struct */
1794 for(i=0; i<ngrp; i++) {
1795 groups->grpnr[i][atnr] = uchar[i];
1800 static void do_grps(t_fileio *fio, int ngrp,t_grps grps[],gmx_bool bRead,
1806 if (file_version < 23)
1808 else if (file_version < 39)
1813 for(j=0; (j<ngrp); j++) {
1815 gmx_fio_do_int(fio,grps[j].nr);
1817 snew(grps[j].nm_ind,grps[j].nr);
1818 bDum=gmx_fio_ndo_int(fio,grps[j].nm_ind,grps[j].nr);
1822 snew(grps[j].nm_ind,grps[j].nr);
1827 static void do_symstr(t_fileio *fio, char ***nm,gmx_bool bRead,t_symtab *symtab)
1832 gmx_fio_do_int(fio,ls);
1833 *nm = get_symtab_handle(symtab,ls);
1836 ls = lookup_symtab(symtab,*nm);
1837 gmx_fio_do_int(fio,ls);
1841 static void do_strstr(t_fileio *fio, int nstr,char ***nm,gmx_bool bRead,
1846 for (j=0; (j<nstr); j++)
1847 do_symstr(fio, &(nm[j]),bRead,symtab);
1850 static void do_resinfo(t_fileio *fio, int n,t_resinfo *ri,gmx_bool bRead,
1851 t_symtab *symtab, int file_version)
1855 for (j=0; (j<n); j++) {
1856 do_symstr(fio, &(ri[j].name),bRead,symtab);
1857 if (file_version >= 63) {
1858 gmx_fio_do_int(fio,ri[j].nr);
1859 gmx_fio_do_uchar(fio, ri[j].ic);
1867 static void do_atoms(t_fileio *fio, t_atoms *atoms,gmx_bool bRead,t_symtab *symtab,
1869 gmx_groups_t *groups)
1873 gmx_fio_do_int(fio,atoms->nr);
1874 gmx_fio_do_int(fio,atoms->nres);
1875 if (file_version < 57) {
1876 gmx_fio_do_int(fio,groups->ngrpname);
1877 for(i=0; i<egcNR; i++) {
1878 groups->ngrpnr[i] = atoms->nr;
1879 snew(groups->grpnr[i],groups->ngrpnr[i]);
1883 snew(atoms->atom,atoms->nr);
1884 snew(atoms->atomname,atoms->nr);
1885 snew(atoms->atomtype,atoms->nr);
1886 snew(atoms->atomtypeB,atoms->nr);
1887 snew(atoms->resinfo,atoms->nres);
1888 if (file_version < 57) {
1889 snew(groups->grpname,groups->ngrpname);
1891 atoms->pdbinfo = NULL;
1893 for(i=0; (i<atoms->nr); i++) {
1894 do_atom(fio, &atoms->atom[i],egcNR,bRead, file_version,groups,i);
1896 do_strstr(fio, atoms->nr,atoms->atomname,bRead,symtab);
1897 if (bRead && (file_version <= 20)) {
1898 for(i=0; i<atoms->nr; i++) {
1899 atoms->atomtype[i] = put_symtab(symtab,"?");
1900 atoms->atomtypeB[i] = put_symtab(symtab,"?");
1903 do_strstr(fio, atoms->nr,atoms->atomtype,bRead,symtab);
1904 do_strstr(fio, atoms->nr,atoms->atomtypeB,bRead,symtab);
1906 do_resinfo(fio, atoms->nres,atoms->resinfo,bRead,symtab,file_version);
1908 if (file_version < 57) {
1909 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1911 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1915 static void do_groups(t_fileio *fio, gmx_groups_t *groups,
1916 gmx_bool bRead,t_symtab *symtab,
1922 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1923 gmx_fio_do_int(fio,groups->ngrpname);
1925 snew(groups->grpname,groups->ngrpname);
1927 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1928 for(g=0; g<egcNR; g++) {
1929 gmx_fio_do_int(fio,groups->ngrpnr[g]);
1930 if (groups->ngrpnr[g] == 0) {
1932 groups->grpnr[g] = NULL;
1936 snew(groups->grpnr[g],groups->ngrpnr[g]);
1938 bDum=gmx_fio_ndo_uchar(fio, groups->grpnr[g],groups->ngrpnr[g]);
1943 static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes,gmx_bool bRead,
1944 t_symtab *symtab,int file_version)
1947 gmx_bool bDum = TRUE;
1949 if (file_version > 25) {
1950 gmx_fio_do_int(fio,atomtypes->nr);
1953 snew(atomtypes->radius,j);
1954 snew(atomtypes->vol,j);
1955 snew(atomtypes->surftens,j);
1956 snew(atomtypes->atomnumber,j);
1957 snew(atomtypes->gb_radius,j);
1958 snew(atomtypes->S_hct,j);
1960 bDum=gmx_fio_ndo_real(fio,atomtypes->radius,j);
1961 bDum=gmx_fio_ndo_real(fio,atomtypes->vol,j);
1962 bDum=gmx_fio_ndo_real(fio,atomtypes->surftens,j);
1963 if(file_version >= 40)
1965 bDum=gmx_fio_ndo_int(fio,atomtypes->atomnumber,j);
1967 if(file_version >= 60)
1969 bDum=gmx_fio_ndo_real(fio,atomtypes->gb_radius,j);
1970 bDum=gmx_fio_ndo_real(fio,atomtypes->S_hct,j);
1973 /* File versions prior to 26 cannot do GBSA,
1974 * so they dont use this structure
1977 atomtypes->radius = NULL;
1978 atomtypes->vol = NULL;
1979 atomtypes->surftens = NULL;
1980 atomtypes->atomnumber = NULL;
1981 atomtypes->gb_radius = NULL;
1982 atomtypes->S_hct = NULL;
1986 static void do_symtab(t_fileio *fio, t_symtab *symtab,gmx_bool bRead)
1992 gmx_fio_do_int(fio,symtab->nr);
1995 snew(symtab->symbuf,1);
1996 symbuf = symtab->symbuf;
1997 symbuf->bufsize = nr;
1998 snew(symbuf->buf,nr);
1999 for (i=0; (i<nr); i++) {
2000 gmx_fio_do_string(fio,buf);
2001 symbuf->buf[i]=strdup(buf);
2005 symbuf = symtab->symbuf;
2006 while (symbuf!=NULL) {
2007 for (i=0; (i<symbuf->bufsize) && (i<nr); i++)
2008 gmx_fio_do_string(fio,symbuf->buf[i]);
2010 symbuf=symbuf->next;
2013 gmx_fatal(FARGS,"nr of symtab strings left: %d",nr);
2017 static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
2019 int i,j,ngrid,gs,nelem;
2021 gmx_fio_do_int(fio,cmap_grid->ngrid);
2022 gmx_fio_do_int(fio,cmap_grid->grid_spacing);
2024 ngrid = cmap_grid->ngrid;
2025 gs = cmap_grid->grid_spacing;
2030 snew(cmap_grid->cmapdata,ngrid);
2032 for(i=0;i<cmap_grid->ngrid;i++)
2034 snew(cmap_grid->cmapdata[i].cmap,4*nelem);
2038 for(i=0;i<cmap_grid->ngrid;i++)
2040 for(j=0;j<nelem;j++)
2042 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4]);
2043 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+1]);
2044 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+2]);
2045 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+3]);
2051 void tpx_make_chain_identifiers(t_atoms *atoms,t_block *mols)
2057 /* We always assign a new chain number, but save the chain id characters
2058 * for larger molecules.
2060 #define CHAIN_MIN_ATOMS 15
2064 for(m=0; m<mols->nr; m++)
2067 a1=mols->index[m+1];
2068 if ((a1-a0 >= CHAIN_MIN_ATOMS) && (chainid <= 'Z'))
2077 for(a=a0; a<a1; a++)
2079 atoms->resinfo[atoms->atom[a].resind].chainnum = chainnum;
2080 atoms->resinfo[atoms->atom[a].resind].chainid = c;
2085 /* Blank out the chain id if there was only one chain */
2088 for(r=0; r<atoms->nres; r++)
2090 atoms->resinfo[r].chainid = ' ';
2095 static void do_moltype(t_fileio *fio, gmx_moltype_t *molt,gmx_bool bRead,
2096 t_symtab *symtab, int file_version,
2097 gmx_groups_t *groups)
2101 if (file_version >= 57) {
2102 do_symstr(fio, &(molt->name),bRead,symtab);
2105 do_atoms(fio, &molt->atoms, bRead, symtab, file_version, groups);
2107 if (bRead && gmx_debug_at) {
2108 pr_atoms(debug,0,"atoms",&molt->atoms,TRUE);
2111 if (file_version >= 57) {
2112 do_ilists(fio, molt->ilist,bRead,file_version);
2114 do_block(fio, &molt->cgs,bRead,file_version);
2115 if (bRead && gmx_debug_at) {
2116 pr_block(debug,0,"cgs",&molt->cgs,TRUE);
2120 /* This used to be in the atoms struct */
2121 do_blocka(fio, &molt->excls, bRead, file_version);
2124 static void do_molblock(t_fileio *fio, gmx_molblock_t *molb,gmx_bool bRead,
2129 gmx_fio_do_int(fio,molb->type);
2130 gmx_fio_do_int(fio,molb->nmol);
2131 gmx_fio_do_int(fio,molb->natoms_mol);
2132 /* Position restraint coordinates */
2133 gmx_fio_do_int(fio,molb->nposres_xA);
2134 if (molb->nposres_xA > 0) {
2136 snew(molb->posres_xA,molb->nposres_xA);
2138 gmx_fio_ndo_rvec(fio,molb->posres_xA,molb->nposres_xA);
2140 gmx_fio_do_int(fio,molb->nposres_xB);
2141 if (molb->nposres_xB > 0) {
2143 snew(molb->posres_xB,molb->nposres_xB);
2145 gmx_fio_ndo_rvec(fio,molb->posres_xB,molb->nposres_xB);
2150 static t_block mtop_mols(gmx_mtop_t *mtop)
2156 for(mb=0; mb<mtop->nmolblock; mb++) {
2157 mols.nr += mtop->molblock[mb].nmol;
2159 mols.nalloc_index = mols.nr + 1;
2160 snew(mols.index,mols.nalloc_index);
2165 for(mb=0; mb<mtop->nmolblock; mb++) {
2166 for(mol=0; mol<mtop->molblock[mb].nmol; mol++) {
2167 a += mtop->molblock[mb].natoms_mol;
2176 static void add_posres_molblock(gmx_mtop_t *mtop)
2181 gmx_molblock_t *molb;
2184 /* posres reference positions are stored in ip->posres (if present) and
2185 in ip->fbposres (if present). If normal and flat-bottomed posres are present,
2186 posres.pos0A are identical to fbposres.pos0. */
2187 il = &mtop->moltype[0].ilist[F_POSRES];
2188 ilfb = &mtop->moltype[0].ilist[F_FBPOSRES];
2189 if (il->nr == 0 && ilfb->nr == 0) {
2194 for(i=0; i<il->nr; i+=2) {
2195 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2196 am = max(am,il->iatoms[i+1]);
2197 if (ip->posres.pos0B[XX] != ip->posres.pos0A[XX] ||
2198 ip->posres.pos0B[YY] != ip->posres.pos0A[YY] ||
2199 ip->posres.pos0B[ZZ] != ip->posres.pos0A[ZZ]) {
2203 /* This loop is required if we have only flat-bottomed posres:
2205 - bFE == FALSE (no B-state for flat-bottomed posres) */
2208 for(i=0; i<ilfb->nr; i+=2) {
2209 ip = &mtop->ffparams.iparams[ilfb->iatoms[i]];
2210 am = max(am,ilfb->iatoms[i+1]);
2213 /* Make the posres coordinate block end at a molecule end */
2215 while(am >= mtop->mols.index[mol+1]) {
2218 molb = &mtop->molblock[0];
2219 molb->nposres_xA = mtop->mols.index[mol+1];
2220 snew(molb->posres_xA,molb->nposres_xA);
2222 molb->nposres_xB = molb->nposres_xA;
2223 snew(molb->posres_xB,molb->nposres_xB);
2225 molb->nposres_xB = 0;
2227 for(i=0; i<il->nr; i+=2) {
2228 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2229 a = il->iatoms[i+1];
2230 molb->posres_xA[a][XX] = ip->posres.pos0A[XX];
2231 molb->posres_xA[a][YY] = ip->posres.pos0A[YY];
2232 molb->posres_xA[a][ZZ] = ip->posres.pos0A[ZZ];
2234 molb->posres_xB[a][XX] = ip->posres.pos0B[XX];
2235 molb->posres_xB[a][YY] = ip->posres.pos0B[YY];
2236 molb->posres_xB[a][ZZ] = ip->posres.pos0B[ZZ];
2241 /* If only flat-bottomed posres are present, take reference pos from them.
2242 Here: bFE == FALSE */
2243 for(i=0; i<ilfb->nr; i+=2)
2245 ip = &mtop->ffparams.iparams[ilfb->iatoms[i]];
2246 a = ilfb->iatoms[i+1];
2247 molb->posres_xA[a][XX] = ip->fbposres.pos0[XX];
2248 molb->posres_xA[a][YY] = ip->fbposres.pos0[YY];
2249 molb->posres_xA[a][ZZ] = ip->fbposres.pos0[ZZ];
2254 static void set_disres_npair(gmx_mtop_t *mtop)
2261 ip = mtop->ffparams.iparams;
2263 for(mt=0; mt<mtop->nmoltype; mt++) {
2264 il = &mtop->moltype[mt].ilist[F_DISRES];
2268 for(i=0; i<il->nr; i+=3) {
2270 if (i+3 == il->nr || ip[a[i]].disres.label != ip[a[i+3]].disres.label) {
2271 ip[a[i]].disres.npair = npair;
2279 static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop,gmx_bool bRead,
2287 do_symtab(fio, &(mtop->symtab),bRead);
2289 pr_symtab(debug,0,"symtab",&mtop->symtab);
2291 do_symstr(fio, &(mtop->name),bRead,&(mtop->symtab));
2293 if (file_version >= 57) {
2294 do_ffparams(fio, &mtop->ffparams,bRead,file_version);
2296 gmx_fio_do_int(fio,mtop->nmoltype);
2301 snew(mtop->moltype,mtop->nmoltype);
2302 if (file_version < 57) {
2303 mtop->moltype[0].name = mtop->name;
2306 for(mt=0; mt<mtop->nmoltype; mt++) {
2307 do_moltype(fio, &mtop->moltype[mt],bRead,&mtop->symtab,file_version,
2311 if (file_version >= 57) {
2312 gmx_fio_do_int(fio,mtop->nmolblock);
2314 mtop->nmolblock = 1;
2317 snew(mtop->molblock,mtop->nmolblock);
2319 if (file_version >= 57) {
2320 for(mb=0; mb<mtop->nmolblock; mb++) {
2321 do_molblock(fio, &mtop->molblock[mb],bRead,file_version);
2323 gmx_fio_do_int(fio,mtop->natoms);
2325 mtop->molblock[0].type = 0;
2326 mtop->molblock[0].nmol = 1;
2327 mtop->molblock[0].natoms_mol = mtop->moltype[0].atoms.nr;
2328 mtop->molblock[0].nposres_xA = 0;
2329 mtop->molblock[0].nposres_xB = 0;
2332 do_atomtypes (fio, &(mtop->atomtypes),bRead,&(mtop->symtab), file_version);
2334 pr_atomtypes(debug,0,"atomtypes",&mtop->atomtypes,TRUE);
2336 if (file_version < 57) {
2337 /* Debug statements are inside do_idef */
2338 do_idef (fio, &mtop->ffparams,&mtop->moltype[0],bRead,file_version);
2339 mtop->natoms = mtop->moltype[0].atoms.nr;
2342 if(file_version >= 65)
2344 do_cmap(fio, &mtop->ffparams.cmap_grid,bRead);
2348 mtop->ffparams.cmap_grid.ngrid = 0;
2349 mtop->ffparams.cmap_grid.grid_spacing = 0;
2350 mtop->ffparams.cmap_grid.cmapdata = NULL;
2353 if (file_version >= 57) {
2354 do_groups(fio, &mtop->groups,bRead,&(mtop->symtab),file_version);
2357 if (file_version < 57) {
2358 do_block(fio, &mtop->moltype[0].cgs,bRead,file_version);
2359 if (bRead && gmx_debug_at) {
2360 pr_block(debug,0,"cgs",&mtop->moltype[0].cgs,TRUE);
2362 do_block(fio, &mtop->mols,bRead,file_version);
2363 /* Add the posres coordinates to the molblock */
2364 add_posres_molblock(mtop);
2367 if (file_version >= 57) {
2368 mtop->mols = mtop_mols(mtop);
2371 pr_block(debug,0,"mols",&mtop->mols,TRUE);
2375 if (file_version < 51) {
2376 /* Here used to be the shake blocks */
2377 do_blocka(fio, &dumb,bRead,file_version);
2385 close_symtab(&(mtop->symtab));
2389 /* If TopOnlyOK is TRUE then we can read even future versions
2390 * of tpx files, provided the file_generation hasn't changed.
2391 * If it is FALSE, we need the inputrecord too, and bail out
2392 * if the file is newer than the program.
2394 * The version and generation if the topology (see top of this file)
2395 * are returned in the two last arguments.
2397 * If possible, we will read the inputrec even when TopOnlyOK is TRUE.
2399 static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
2400 gmx_bool TopOnlyOK, int *file_version,
2401 int *file_generation)
2404 char file_tag[STRLEN];
2411 gmx_fio_checktype(fio);
2412 gmx_fio_setdebug(fio,bDebugMode());
2414 /* NEW! XDR tpb file */
2415 precision = sizeof(real);
2417 gmx_fio_do_string(fio,buf);
2418 if (strncmp(buf,"VERSION",7))
2419 gmx_fatal(FARGS,"Can not read file %s,\n"
2420 " this file is from a Gromacs version which is older than 2.0\n"
2421 " Make a new one with grompp or use a gro or pdb file, if possible",
2422 gmx_fio_getname(fio));
2423 gmx_fio_do_int(fio,precision);
2424 bDouble = (precision == sizeof(double));
2425 if ((precision != sizeof(float)) && !bDouble)
2426 gmx_fatal(FARGS,"Unknown precision in file %s: real is %d bytes "
2427 "instead of %d or %d",
2428 gmx_fio_getname(fio),precision,sizeof(float),sizeof(double));
2429 gmx_fio_setprecision(fio,bDouble);
2430 fprintf(stderr,"Reading file %s, %s (%s precision)\n",
2431 gmx_fio_getname(fio),buf,bDouble ? "double" : "single");
2434 gmx_fio_write_string(fio,GromacsVersion());
2435 bDouble = (precision == sizeof(double));
2436 gmx_fio_setprecision(fio,bDouble);
2437 gmx_fio_do_int(fio,precision);
2439 sprintf(file_tag,"%s",tpx_tag);
2440 fgen = tpx_generation;
2443 /* Check versions! */
2444 gmx_fio_do_int(fio,fver);
2446 /* This is for backward compatibility with development versions 77-79
2447 * where the tag was, mistakenly, placed before the generation,
2448 * which would cause a segv instead of a proper error message
2449 * when reading the topology only from tpx with <77 code.
2451 if (fver >= 77 && fver <= 79)
2453 gmx_fio_do_string(fio,file_tag);
2458 gmx_fio_do_int(fio,fgen);
2467 gmx_fio_do_string(fio,file_tag);
2473 /* Versions before 77 don't have the tag, set it to release */
2474 sprintf(file_tag,"%s",TPX_TAG_RELEASE);
2477 if (strcmp(file_tag,tpx_tag) != 0)
2479 fprintf(stderr,"Note: file tpx tag '%s', software tpx tag '%s'\n",
2482 /* We only support reading tpx files with the same tag as the code
2483 * or tpx files with the release tag and with lower version number.
2485 if (!strcmp(file_tag,TPX_TAG_RELEASE) == 0 && fver < tpx_version)
2487 gmx_fatal(FARGS,"tpx tag/version mismatch: reading tpx file (%s) version %d, tag '%s' with program for tpx version %d, tag '%s'",
2488 gmx_fio_getname(fio),fver,file_tag,
2489 tpx_version,tpx_tag);
2494 if (file_version != NULL)
2496 *file_version = fver;
2498 if (file_generation != NULL)
2500 *file_generation = fgen;
2504 if ((fver <= tpx_incompatible_version) ||
2505 ((fver > tpx_version) && !TopOnlyOK) ||
2506 (fgen > tpx_generation))
2507 gmx_fatal(FARGS,"reading tpx file (%s) version %d with version %d program",
2508 gmx_fio_getname(fio),fver,tpx_version);
2510 do_section(fio,eitemHEADER,bRead);
2511 gmx_fio_do_int(fio,tpx->natoms);
2513 gmx_fio_do_int(fio,tpx->ngtc);
2517 gmx_fio_do_int(fio,idum);
2518 gmx_fio_do_real(fio,rdum);
2520 /*a better decision will eventually (5.0 or later) need to be made
2521 on how to treat the alchemical state of the system, which can now
2522 vary through a simulation, and cannot be completely described
2523 though a single lambda variable, or even a single state
2524 index. Eventually, should probably be a vector. MRS*/
2527 gmx_fio_do_int(fio,tpx->fep_state);
2529 gmx_fio_do_real(fio,tpx->lambda);
2530 gmx_fio_do_int(fio,tpx->bIr);
2531 gmx_fio_do_int(fio,tpx->bTop);
2532 gmx_fio_do_int(fio,tpx->bX);
2533 gmx_fio_do_int(fio,tpx->bV);
2534 gmx_fio_do_int(fio,tpx->bF);
2535 gmx_fio_do_int(fio,tpx->bBox);
2537 if((fgen > tpx_generation)) {
2538 /* This can only happen if TopOnlyOK=TRUE */
2543 static int do_tpx(t_fileio *fio, gmx_bool bRead,
2544 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop,
2545 gmx_bool bXVallocated)
2550 gmx_bool TopOnlyOK,bDum=TRUE;
2551 int file_version,file_generation;
2555 gmx_bool bPeriodicMols;
2558 tpx.natoms = state->natoms;
2559 tpx.ngtc = state->ngtc; /* need to add nnhpres here? */
2560 tpx.fep_state = state->fep_state;
2561 tpx.lambda = state->lambda[efptFEP];
2562 tpx.bIr = (ir != NULL);
2563 tpx.bTop = (mtop != NULL);
2564 tpx.bX = (state->x != NULL);
2565 tpx.bV = (state->v != NULL);
2566 tpx.bF = (f != NULL);
2570 TopOnlyOK = (ir==NULL);
2572 do_tpxheader(fio,bRead,&tpx,TopOnlyOK,&file_version,&file_generation);
2576 /* state->lambda = tpx.lambda;*/ /*remove this eventually? */
2577 /* The init_state calls initialize the Nose-Hoover xi integrals to zero */
2581 init_state(state,0,tpx.ngtc,0,0,0); /* nose-hoover chains */ /* eventually, need to add nnhpres here? */
2582 state->natoms = tpx.natoms;
2583 state->nalloc = tpx.natoms;
2587 init_state(state,tpx.natoms,tpx.ngtc,0,0,0); /* nose-hoover chains */
2591 #define do_test(fio,b,p) if (bRead && (p!=NULL) && !b) gmx_fatal(FARGS,"No %s in %s",#p,gmx_fio_getname(fio))
2593 do_test(fio,tpx.bBox,state->box);
2594 do_section(fio,eitemBOX,bRead);
2596 gmx_fio_ndo_rvec(fio,state->box,DIM);
2597 if (file_version >= 51) {
2598 gmx_fio_ndo_rvec(fio,state->box_rel,DIM);
2600 /* We initialize box_rel after reading the inputrec */
2601 clear_mat(state->box_rel);
2603 if (file_version >= 28) {
2604 gmx_fio_ndo_rvec(fio,state->boxv,DIM);
2605 if (file_version < 56) {
2607 gmx_fio_ndo_rvec(fio,mdum,DIM);
2612 if (state->ngtc > 0 && file_version >= 28) {
2614 /*ndo_double(state->nosehoover_xi,state->ngtc,bDum);*/
2615 /*ndo_double(state->nosehoover_vxi,state->ngtc,bDum);*/
2616 /*ndo_double(state->therm_integral,state->ngtc,bDum);*/
2617 snew(dumv,state->ngtc);
2618 if (file_version < 69) {
2619 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2621 /* These used to be the Berendsen tcoupl_lambda's */
2622 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2626 /* Prior to tpx version 26, the inputrec was here.
2627 * I moved it to enable partial forward-compatibility
2628 * for analysis/viewer programs.
2630 if(file_version<26) {
2631 do_test(fio,tpx.bIr,ir);
2632 do_section(fio,eitemIR,bRead);
2635 do_inputrec(fio, ir,bRead,file_version,
2636 mtop ? &mtop->ffparams.fudgeQQ : NULL);
2638 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2641 do_inputrec(fio, &dum_ir,bRead,file_version,
2642 mtop ? &mtop->ffparams.fudgeQQ :NULL);
2644 pr_inputrec(debug,0,"inputrec",&dum_ir,FALSE);
2645 done_inputrec(&dum_ir);
2651 do_test(fio,tpx.bTop,mtop);
2652 do_section(fio,eitemTOP,bRead);
2654 int mtop_file_version = file_version;
2655 /*allow reading of Gromacs 4.6 files*/
2656 if (mtop_file_version>80 && mtop_file_version<90)
2658 mtop_file_version = 79;
2661 do_mtop(fio,mtop,bRead, mtop_file_version);
2663 do_mtop(fio,&dum_top,bRead,mtop_file_version);
2664 done_mtop(&dum_top,TRUE);
2667 do_test(fio,tpx.bX,state->x);
2668 do_section(fio,eitemX,bRead);
2671 state->flags |= (1<<estX);
2673 gmx_fio_ndo_rvec(fio,state->x,state->natoms);
2676 do_test(fio,tpx.bV,state->v);
2677 do_section(fio,eitemV,bRead);
2680 state->flags |= (1<<estV);
2682 gmx_fio_ndo_rvec(fio,state->v,state->natoms);
2685 do_test(fio,tpx.bF,f);
2686 do_section(fio,eitemF,bRead);
2687 if (tpx.bF) gmx_fio_ndo_rvec(fio,f,state->natoms);
2689 /* Starting with tpx version 26, we have the inputrec
2690 * at the end of the file, so we can ignore it
2691 * if the file is never than the software (but still the
2692 * same generation - see comments at the top of this file.
2697 bPeriodicMols = FALSE;
2698 if (file_version >= 26) {
2699 do_test(fio,tpx.bIr,ir);
2700 do_section(fio,eitemIR,bRead);
2702 if (file_version >= 53) {
2703 /* Removed the pbc info from do_inputrec, since we always want it */
2706 bPeriodicMols = ir->bPeriodicMols;
2708 gmx_fio_do_int(fio,ePBC);
2709 gmx_fio_do_gmx_bool(fio,bPeriodicMols);
2711 if (file_generation <= tpx_generation && ir) {
2712 do_inputrec(fio, ir,bRead,file_version,mtop ? &mtop->ffparams.fudgeQQ : NULL);
2714 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2715 if (file_version < 51)
2716 set_box_rel(ir,state);
2717 if (file_version < 53) {
2719 bPeriodicMols = ir->bPeriodicMols;
2722 if (bRead && ir && file_version >= 53) {
2723 /* We need to do this after do_inputrec, since that initializes ir */
2725 ir->bPeriodicMols = bPeriodicMols;
2734 if (state->ngtc == 0)
2736 /* Reading old version without tcoupl state data: set it */
2737 init_gtc_state(state,ir->opts.ngtc,0,ir->opts.nhchainlength);
2739 if (tpx.bTop && mtop)
2741 if (file_version < 57)
2743 if (mtop->moltype[0].ilist[F_DISRES].nr > 0)
2745 ir->eDisre = edrSimple;
2749 ir->eDisre = edrNone;
2752 set_disres_npair(mtop);
2756 if (tpx.bTop && mtop)
2758 gmx_mtop_finalize(mtop);
2761 if (file_version >= 57)
2765 env = getenv("GMX_NOCHARGEGROUPS");
2768 sscanf(env,"%d",&ienv);
2769 fprintf(stderr,"\nFound env.var. GMX_NOCHARGEGROUPS = %d\n",
2774 "Will make single atomic charge groups in non-solvent%s\n",
2775 ienv > 1 ? " and solvent" : "");
2776 gmx_mtop_make_atomic_charge_groups(mtop,ienv==1);
2778 fprintf(stderr,"\n");
2786 /************************************************************
2788 * The following routines are the exported ones
2790 ************************************************************/
2792 t_fileio *open_tpx(const char *fn,const char *mode)
2794 return gmx_fio_open(fn,mode);
2797 void close_tpx(t_fileio *fio)
2802 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
2803 int *file_version, int *file_generation)
2807 fio = open_tpx(fn,"r");
2808 do_tpxheader(fio,TRUE,tpx,TopOnlyOK,file_version,file_generation);
2812 void write_tpx_state(const char *fn,
2813 t_inputrec *ir,t_state *state,gmx_mtop_t *mtop)
2817 fio = open_tpx(fn,"w");
2818 do_tpx(fio,FALSE,ir,state,NULL,mtop,FALSE);
2822 void read_tpx_state(const char *fn,
2823 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop)
2827 fio = open_tpx(fn,"r");
2828 do_tpx(fio,TRUE,ir,state,f,mtop,FALSE);
2832 int read_tpx(const char *fn,
2833 t_inputrec *ir, matrix box,int *natoms,
2834 rvec *x,rvec *v,rvec *f,gmx_mtop_t *mtop)
2842 fio = open_tpx(fn,"r");
2843 ePBC = do_tpx(fio,TRUE,ir,&state,f,mtop,TRUE);
2845 *natoms = state.natoms;
2847 copy_mat(state.box,box);
2855 int read_tpx_top(const char *fn,
2856 t_inputrec *ir, matrix box,int *natoms,
2857 rvec *x,rvec *v,rvec *f,t_topology *top)
2863 ePBC = read_tpx(fn,ir,box,natoms,x,v,f,&mtop);
2865 *top = gmx_mtop_t_to_t_topology(&mtop);
2870 gmx_bool fn2bTPX(const char *file)
2872 switch (fn2ftp(file)) {
2882 gmx_bool read_tps_conf(const char *infile,char *title,t_topology *top,int *ePBC,
2883 rvec **x,rvec **v,matrix box,gmx_bool bMass)
2886 int natoms,i,version,generation;
2887 gmx_bool bTop,bXNULL=FALSE;
2889 t_topology *topconv;
2892 bTop = fn2bTPX(infile);
2895 read_tpxheader(infile,&header,TRUE,&version,&generation);
2897 snew(*x,header.natoms);
2899 snew(*v,header.natoms);
2901 *ePBC = read_tpx(infile,NULL,box,&natoms,
2902 (x==NULL) ? NULL : *x,(v==NULL) ? NULL : *v,NULL,mtop);
2903 *top = gmx_mtop_t_to_t_topology(mtop);
2905 strcpy(title,*top->name);
2906 tpx_make_chain_identifiers(&top->atoms,&top->mols);
2909 get_stx_coordnum(infile,&natoms);
2910 init_t_atoms(&top->atoms,natoms,(fn2ftp(infile) == efPDB));
2919 read_stx_conf(infile,title,&top->atoms,*x,(v==NULL) ? NULL : *v,ePBC,box);
2926 aps = gmx_atomprop_init();
2927 for(i=0; (i<natoms); i++)
2928 if (!gmx_atomprop_query(aps,epropMass,
2929 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2930 *top->atoms.atomname[i],
2931 &(top->atoms.atom[i].m))) {
2933 fprintf(debug,"Can not find mass for atom %s %d %s, setting to 1\n",
2934 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2935 top->atoms.resinfo[top->atoms.atom[i].resind].nr,
2936 *top->atoms.atomname[i]);
2938 gmx_atomprop_destroy(aps);
2940 top->idef.ntypes=-1;