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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 = 90;
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 },
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 gmx_fio_do_int(fio,ir->coulombtype);
692 if (file_version < 32 && ir->coulombtype == eelRF)
693 ir->coulombtype = eelRF_NEC;
694 if (file_version >= 81)
696 gmx_fio_do_int(fio,ir->coulomb_modifier);
700 ir->coulomb_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
702 gmx_fio_do_real(fio,ir->rcoulomb_switch);
703 gmx_fio_do_real(fio,ir->rcoulomb);
704 gmx_fio_do_int(fio,ir->vdwtype);
705 if (file_version >= 81)
707 gmx_fio_do_int(fio,ir->vdw_modifier);
711 ir->vdw_modifier = (ir->cutoff_scheme == ecutsVERLET ? eintmodPOTSHIFT : eintmodNONE);
713 gmx_fio_do_real(fio,ir->rvdw_switch);
714 gmx_fio_do_real(fio,ir->rvdw);
715 if (file_version < 67) {
716 ir->rlistlong = max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb));
718 gmx_fio_do_int(fio,ir->eDispCorr);
719 gmx_fio_do_real(fio,ir->epsilon_r);
720 if (file_version >= 37) {
721 gmx_fio_do_real(fio,ir->epsilon_rf);
723 if (EEL_RF(ir->coulombtype)) {
724 ir->epsilon_rf = ir->epsilon_r;
727 ir->epsilon_rf = 1.0;
730 if (file_version >= 29)
731 gmx_fio_do_real(fio,ir->tabext);
735 if(file_version > 25) {
736 gmx_fio_do_int(fio,ir->gb_algorithm);
737 gmx_fio_do_int(fio,ir->nstgbradii);
738 gmx_fio_do_real(fio,ir->rgbradii);
739 gmx_fio_do_real(fio,ir->gb_saltconc);
740 gmx_fio_do_int(fio,ir->implicit_solvent);
742 ir->gb_algorithm=egbSTILL;
746 ir->implicit_solvent=eisNO;
750 gmx_fio_do_real(fio,ir->gb_epsilon_solvent);
751 gmx_fio_do_real(fio,ir->gb_obc_alpha);
752 gmx_fio_do_real(fio,ir->gb_obc_beta);
753 gmx_fio_do_real(fio,ir->gb_obc_gamma);
756 gmx_fio_do_real(fio,ir->gb_dielectric_offset);
757 gmx_fio_do_int(fio,ir->sa_algorithm);
761 ir->gb_dielectric_offset = 0.009;
762 ir->sa_algorithm = esaAPPROX;
764 gmx_fio_do_real(fio,ir->sa_surface_tension);
766 /* Override sa_surface_tension if it is not changed in the mpd-file */
767 if(ir->sa_surface_tension<0)
769 if(ir->gb_algorithm==egbSTILL)
771 ir->sa_surface_tension = 0.0049 * 100 * CAL2JOULE;
773 else if(ir->gb_algorithm==egbHCT || ir->gb_algorithm==egbOBC)
775 ir->sa_surface_tension = 0.0054 * 100 * CAL2JOULE;
782 /* Better use sensible values than insane (0.0) ones... */
783 ir->gb_epsilon_solvent = 80;
784 ir->gb_obc_alpha = 1.0;
785 ir->gb_obc_beta = 0.8;
786 ir->gb_obc_gamma = 4.85;
787 ir->sa_surface_tension = 2.092;
791 if (file_version >= 81)
793 gmx_fio_do_real(fio,ir->fourier_spacing);
797 ir->fourier_spacing = 0.0;
799 gmx_fio_do_int(fio,ir->nkx);
800 gmx_fio_do_int(fio,ir->nky);
801 gmx_fio_do_int(fio,ir->nkz);
802 gmx_fio_do_int(fio,ir->pme_order);
803 gmx_fio_do_real(fio,ir->ewald_rtol);
805 if (file_version >=24)
806 gmx_fio_do_int(fio,ir->ewald_geometry);
808 ir->ewald_geometry=eewg3D;
810 if (file_version <=17) {
811 ir->epsilon_surface=0;
812 if (file_version==17)
813 gmx_fio_do_int(fio,idum);
816 gmx_fio_do_real(fio,ir->epsilon_surface);
818 gmx_fio_do_gmx_bool(fio,ir->bOptFFT);
820 gmx_fio_do_gmx_bool(fio,ir->bContinuation);
821 gmx_fio_do_int(fio,ir->etc);
822 /* before version 18, ir->etc was a gmx_bool (ir->btc),
823 * but the values 0 and 1 still mean no and
824 * berendsen temperature coupling, respectively.
826 if (file_version >= 79) {
827 gmx_fio_do_gmx_bool(fio,ir->bPrintNHChains);
829 if (file_version >= 71)
831 gmx_fio_do_int(fio,ir->nsttcouple);
835 ir->nsttcouple = ir->nstcalcenergy;
837 if (file_version <= 15)
839 gmx_fio_do_int(fio,idum);
841 if (file_version <=17)
843 gmx_fio_do_int(fio,ir->epct);
844 if (file_version <= 15)
848 ir->epct = epctSURFACETENSION;
850 gmx_fio_do_int(fio,idum);
853 /* we have removed the NO alternative at the beginning */
857 ir->epct=epctISOTROPIC;
861 ir->epc=epcBERENDSEN;
866 gmx_fio_do_int(fio,ir->epc);
867 gmx_fio_do_int(fio,ir->epct);
869 if (file_version >= 71)
871 gmx_fio_do_int(fio,ir->nstpcouple);
875 ir->nstpcouple = ir->nstcalcenergy;
877 gmx_fio_do_real(fio,ir->tau_p);
878 if (file_version <= 15) {
879 gmx_fio_do_rvec(fio,vdum);
880 clear_mat(ir->ref_p);
882 ir->ref_p[i][i] = vdum[i];
884 gmx_fio_do_rvec(fio,ir->ref_p[XX]);
885 gmx_fio_do_rvec(fio,ir->ref_p[YY]);
886 gmx_fio_do_rvec(fio,ir->ref_p[ZZ]);
888 if (file_version <= 15) {
889 gmx_fio_do_rvec(fio,vdum);
890 clear_mat(ir->compress);
892 ir->compress[i][i] = vdum[i];
895 gmx_fio_do_rvec(fio,ir->compress[XX]);
896 gmx_fio_do_rvec(fio,ir->compress[YY]);
897 gmx_fio_do_rvec(fio,ir->compress[ZZ]);
899 if (file_version >= 47) {
900 gmx_fio_do_int(fio,ir->refcoord_scaling);
901 gmx_fio_do_rvec(fio,ir->posres_com);
902 gmx_fio_do_rvec(fio,ir->posres_comB);
904 ir->refcoord_scaling = erscNO;
905 clear_rvec(ir->posres_com);
906 clear_rvec(ir->posres_comB);
908 if((file_version > 25) && (file_version < 79))
909 gmx_fio_do_int(fio,ir->andersen_seed);
912 if(file_version < 26) {
913 gmx_fio_do_gmx_bool(fio,bSimAnn);
914 gmx_fio_do_real(fio,zerotemptime);
917 if (file_version < 37)
918 gmx_fio_do_real(fio,rdum);
920 gmx_fio_do_real(fio,ir->shake_tol);
921 if (file_version < 54)
922 gmx_fio_do_real(fio,*fudgeQQ);
924 gmx_fio_do_int(fio,ir->efep);
925 if (file_version <= 14 && ir->efep != efepNO)
929 do_fepvals(fio,ir->fepvals,bRead,file_version);
931 if (file_version >= 79)
933 gmx_fio_do_gmx_bool(fio,ir->bSimTemp);
941 ir->bSimTemp = FALSE;
945 do_simtempvals(fio,ir->simtempvals,ir->fepvals->n_lambda,bRead,file_version);
948 if (file_version >= 79)
950 gmx_fio_do_gmx_bool(fio,ir->bExpanded);
953 ir->bExpanded = TRUE;
957 ir->bExpanded = FALSE;
962 do_expandedvals(fio,ir->expandedvals,ir->fepvals->n_lambda,bRead,file_version);
964 if (file_version >= 57) {
965 gmx_fio_do_int(fio,ir->eDisre);
967 gmx_fio_do_int(fio,ir->eDisreWeighting);
968 if (file_version < 22) {
969 if (ir->eDisreWeighting == 0)
970 ir->eDisreWeighting = edrwEqual;
972 ir->eDisreWeighting = edrwConservative;
974 gmx_fio_do_gmx_bool(fio,ir->bDisreMixed);
975 gmx_fio_do_real(fio,ir->dr_fc);
976 gmx_fio_do_real(fio,ir->dr_tau);
977 gmx_fio_do_int(fio,ir->nstdisreout);
978 if (file_version >= 22) {
979 gmx_fio_do_real(fio,ir->orires_fc);
980 gmx_fio_do_real(fio,ir->orires_tau);
981 gmx_fio_do_int(fio,ir->nstorireout);
987 if(file_version >= 26 && file_version < 79) {
988 gmx_fio_do_real(fio,ir->dihre_fc);
989 if (file_version < 56)
991 gmx_fio_do_real(fio,rdum);
992 gmx_fio_do_int(fio,idum);
998 gmx_fio_do_real(fio,ir->em_stepsize);
999 gmx_fio_do_real(fio,ir->em_tol);
1000 if (file_version >= 22)
1001 gmx_fio_do_gmx_bool(fio,ir->bShakeSOR);
1003 ir->bShakeSOR = TRUE;
1004 if (file_version >= 11)
1005 gmx_fio_do_int(fio,ir->niter);
1008 fprintf(stderr,"Note: niter not in run input file, setting it to %d\n",
1011 if (file_version >= 21)
1012 gmx_fio_do_real(fio,ir->fc_stepsize);
1014 ir->fc_stepsize = 0;
1015 gmx_fio_do_int(fio,ir->eConstrAlg);
1016 gmx_fio_do_int(fio,ir->nProjOrder);
1017 gmx_fio_do_real(fio,ir->LincsWarnAngle);
1018 if (file_version <= 14)
1019 gmx_fio_do_int(fio,idum);
1020 if (file_version >=26)
1021 gmx_fio_do_int(fio,ir->nLincsIter);
1024 fprintf(stderr,"Note: nLincsIter not in run input file, setting it to %d\n",
1027 if (file_version < 33)
1028 gmx_fio_do_real(fio,bd_temp);
1029 gmx_fio_do_real(fio,ir->bd_fric);
1030 gmx_fio_do_int(fio,ir->ld_seed);
1031 if (file_version >= 33) {
1032 for(i=0; i<DIM; i++)
1033 gmx_fio_do_rvec(fio,ir->deform[i]);
1035 for(i=0; i<DIM; i++)
1036 clear_rvec(ir->deform[i]);
1038 if (file_version >= 14)
1039 gmx_fio_do_real(fio,ir->cos_accel);
1042 gmx_fio_do_int(fio,ir->userint1);
1043 gmx_fio_do_int(fio,ir->userint2);
1044 gmx_fio_do_int(fio,ir->userint3);
1045 gmx_fio_do_int(fio,ir->userint4);
1046 gmx_fio_do_real(fio,ir->userreal1);
1047 gmx_fio_do_real(fio,ir->userreal2);
1048 gmx_fio_do_real(fio,ir->userreal3);
1049 gmx_fio_do_real(fio,ir->userreal4);
1052 if (file_version >= 77) {
1053 gmx_fio_do_gmx_bool(fio,ir->bAdress);
1055 if (bRead) snew(ir->adress, 1);
1056 gmx_fio_do_int(fio,ir->adress->type);
1057 gmx_fio_do_real(fio,ir->adress->const_wf);
1058 gmx_fio_do_real(fio,ir->adress->ex_width);
1059 gmx_fio_do_real(fio,ir->adress->hy_width);
1060 gmx_fio_do_int(fio,ir->adress->icor);
1061 gmx_fio_do_int(fio,ir->adress->site);
1062 gmx_fio_do_rvec(fio,ir->adress->refs);
1063 gmx_fio_do_int(fio,ir->adress->n_tf_grps);
1064 gmx_fio_do_real(fio, ir->adress->ex_forcecap);
1065 gmx_fio_do_int(fio, ir->adress->n_energy_grps);
1066 gmx_fio_do_int(fio,ir->adress->do_hybridpairs);
1068 if (bRead)snew(ir->adress->tf_table_index,ir->adress->n_tf_grps);
1069 if (ir->adress->n_tf_grps > 0) {
1070 bDum=gmx_fio_ndo_int(fio,ir->adress->tf_table_index,ir->adress->n_tf_grps);
1072 if (bRead)snew(ir->adress->group_explicit,ir->adress->n_energy_grps);
1073 if (ir->adress->n_energy_grps > 0) {
1074 bDum=gmx_fio_ndo_int(fio, ir->adress->group_explicit,ir->adress->n_energy_grps);
1078 ir->bAdress = FALSE;
1082 if (file_version >= 48) {
1083 gmx_fio_do_int(fio,ir->ePull);
1084 if (ir->ePull != epullNO) {
1087 do_pull(fio, ir->pull,bRead,file_version);
1090 ir->ePull = epullNO;
1093 /* Enforced rotation */
1094 if (file_version >= 74) {
1095 gmx_fio_do_int(fio,ir->bRot);
1096 if (ir->bRot == TRUE) {
1099 do_rot(fio, ir->rot,bRead,file_version);
1106 gmx_fio_do_int(fio,ir->opts.ngtc);
1107 if (file_version >= 69) {
1108 gmx_fio_do_int(fio,ir->opts.nhchainlength);
1110 ir->opts.nhchainlength = 1;
1112 gmx_fio_do_int(fio,ir->opts.ngacc);
1113 gmx_fio_do_int(fio,ir->opts.ngfrz);
1114 gmx_fio_do_int(fio,ir->opts.ngener);
1117 snew(ir->opts.nrdf, ir->opts.ngtc);
1118 snew(ir->opts.ref_t, ir->opts.ngtc);
1119 snew(ir->opts.annealing, ir->opts.ngtc);
1120 snew(ir->opts.anneal_npoints, ir->opts.ngtc);
1121 snew(ir->opts.anneal_time, ir->opts.ngtc);
1122 snew(ir->opts.anneal_temp, ir->opts.ngtc);
1123 snew(ir->opts.tau_t, ir->opts.ngtc);
1124 snew(ir->opts.nFreeze,ir->opts.ngfrz);
1125 snew(ir->opts.acc, ir->opts.ngacc);
1126 snew(ir->opts.egp_flags,ir->opts.ngener*ir->opts.ngener);
1128 if (ir->opts.ngtc > 0) {
1129 if (bRead && file_version<13) {
1130 snew(tmp,ir->opts.ngtc);
1131 bDum=gmx_fio_ndo_int(fio,tmp, ir->opts.ngtc);
1132 for(i=0; i<ir->opts.ngtc; i++)
1133 ir->opts.nrdf[i] = tmp[i];
1136 bDum=gmx_fio_ndo_real(fio,ir->opts.nrdf, ir->opts.ngtc);
1138 bDum=gmx_fio_ndo_real(fio,ir->opts.ref_t,ir->opts.ngtc);
1139 bDum=gmx_fio_ndo_real(fio,ir->opts.tau_t,ir->opts.ngtc);
1140 if (file_version<33 && ir->eI==eiBD) {
1141 for(i=0; i<ir->opts.ngtc; i++)
1142 ir->opts.tau_t[i] = bd_temp;
1145 if (ir->opts.ngfrz > 0)
1146 bDum=gmx_fio_ndo_ivec(fio,ir->opts.nFreeze,ir->opts.ngfrz);
1147 if (ir->opts.ngacc > 0)
1148 gmx_fio_ndo_rvec(fio,ir->opts.acc,ir->opts.ngacc);
1149 if (file_version >= 12)
1150 bDum=gmx_fio_ndo_int(fio,ir->opts.egp_flags,
1151 ir->opts.ngener*ir->opts.ngener);
1153 if(bRead && file_version < 26) {
1154 for(i=0;i<ir->opts.ngtc;i++) {
1156 ir->opts.annealing[i] = eannSINGLE;
1157 ir->opts.anneal_npoints[i] = 2;
1158 snew(ir->opts.anneal_time[i],2);
1159 snew(ir->opts.anneal_temp[i],2);
1160 /* calculate the starting/ending temperatures from reft, zerotemptime, and nsteps */
1161 finish_t = ir->init_t + ir->nsteps * ir->delta_t;
1162 init_temp = ir->opts.ref_t[i]*(1-ir->init_t/zerotemptime);
1163 finish_temp = ir->opts.ref_t[i]*(1-finish_t/zerotemptime);
1164 ir->opts.anneal_time[i][0] = ir->init_t;
1165 ir->opts.anneal_time[i][1] = finish_t;
1166 ir->opts.anneal_temp[i][0] = init_temp;
1167 ir->opts.anneal_temp[i][1] = finish_temp;
1169 ir->opts.annealing[i] = eannNO;
1170 ir->opts.anneal_npoints[i] = 0;
1174 /* file version 26 or later */
1175 /* First read the lists with annealing and npoints for each group */
1176 bDum=gmx_fio_ndo_int(fio,ir->opts.annealing,ir->opts.ngtc);
1177 bDum=gmx_fio_ndo_int(fio,ir->opts.anneal_npoints,ir->opts.ngtc);
1178 for(j=0;j<(ir->opts.ngtc);j++) {
1179 k=ir->opts.anneal_npoints[j];
1181 snew(ir->opts.anneal_time[j],k);
1182 snew(ir->opts.anneal_temp[j],k);
1184 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_time[j],k);
1185 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_temp[j],k);
1189 if (file_version >= 45) {
1190 gmx_fio_do_int(fio,ir->nwall);
1191 gmx_fio_do_int(fio,ir->wall_type);
1192 if (file_version >= 50)
1193 gmx_fio_do_real(fio,ir->wall_r_linpot);
1195 ir->wall_r_linpot = -1;
1196 gmx_fio_do_int(fio,ir->wall_atomtype[0]);
1197 gmx_fio_do_int(fio,ir->wall_atomtype[1]);
1198 gmx_fio_do_real(fio,ir->wall_density[0]);
1199 gmx_fio_do_real(fio,ir->wall_density[1]);
1200 gmx_fio_do_real(fio,ir->wall_ewald_zfac);
1204 ir->wall_atomtype[0] = -1;
1205 ir->wall_atomtype[1] = -1;
1206 ir->wall_density[0] = 0;
1207 ir->wall_density[1] = 0;
1208 ir->wall_ewald_zfac = 3;
1210 /* Cosine stuff for electric fields */
1211 for(j=0; (j<DIM); j++) {
1212 gmx_fio_do_int(fio,ir->ex[j].n);
1213 gmx_fio_do_int(fio,ir->et[j].n);
1215 snew(ir->ex[j].a, ir->ex[j].n);
1216 snew(ir->ex[j].phi,ir->ex[j].n);
1217 snew(ir->et[j].a, ir->et[j].n);
1218 snew(ir->et[j].phi,ir->et[j].n);
1220 bDum=gmx_fio_ndo_real(fio,ir->ex[j].a, ir->ex[j].n);
1221 bDum=gmx_fio_ndo_real(fio,ir->ex[j].phi,ir->ex[j].n);
1222 bDum=gmx_fio_ndo_real(fio,ir->et[j].a, ir->et[j].n);
1223 bDum=gmx_fio_ndo_real(fio,ir->et[j].phi,ir->et[j].n);
1227 if(file_version>=39){
1228 gmx_fio_do_gmx_bool(fio,ir->bQMMM);
1229 gmx_fio_do_int(fio,ir->QMMMscheme);
1230 gmx_fio_do_real(fio,ir->scalefactor);
1231 gmx_fio_do_int(fio,ir->opts.ngQM);
1233 snew(ir->opts.QMmethod, ir->opts.ngQM);
1234 snew(ir->opts.QMbasis, ir->opts.ngQM);
1235 snew(ir->opts.QMcharge, ir->opts.ngQM);
1236 snew(ir->opts.QMmult, ir->opts.ngQM);
1237 snew(ir->opts.bSH, ir->opts.ngQM);
1238 snew(ir->opts.CASorbitals, ir->opts.ngQM);
1239 snew(ir->opts.CASelectrons,ir->opts.ngQM);
1240 snew(ir->opts.SAon, ir->opts.ngQM);
1241 snew(ir->opts.SAoff, ir->opts.ngQM);
1242 snew(ir->opts.SAsteps, ir->opts.ngQM);
1243 snew(ir->opts.bOPT, ir->opts.ngQM);
1244 snew(ir->opts.bTS, ir->opts.ngQM);
1246 if (ir->opts.ngQM > 0) {
1247 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmethod,ir->opts.ngQM);
1248 bDum=gmx_fio_ndo_int(fio,ir->opts.QMbasis,ir->opts.ngQM);
1249 bDum=gmx_fio_ndo_int(fio,ir->opts.QMcharge,ir->opts.ngQM);
1250 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmult,ir->opts.ngQM);
1251 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bSH,ir->opts.ngQM);
1252 bDum=gmx_fio_ndo_int(fio,ir->opts.CASorbitals,ir->opts.ngQM);
1253 bDum=gmx_fio_ndo_int(fio,ir->opts.CASelectrons,ir->opts.ngQM);
1254 bDum=gmx_fio_ndo_real(fio,ir->opts.SAon,ir->opts.ngQM);
1255 bDum=gmx_fio_ndo_real(fio,ir->opts.SAoff,ir->opts.ngQM);
1256 bDum=gmx_fio_ndo_int(fio,ir->opts.SAsteps,ir->opts.ngQM);
1257 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bOPT,ir->opts.ngQM);
1258 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bTS,ir->opts.ngQM);
1260 /* end of QMMM stuff */
1265 static void do_harm(t_fileio *fio, t_iparams *iparams,gmx_bool bRead)
1267 gmx_fio_do_real(fio,iparams->harmonic.rA);
1268 gmx_fio_do_real(fio,iparams->harmonic.krA);
1269 gmx_fio_do_real(fio,iparams->harmonic.rB);
1270 gmx_fio_do_real(fio,iparams->harmonic.krB);
1273 void do_iparams(t_fileio *fio, t_functype ftype,t_iparams *iparams,
1274 gmx_bool bRead, int file_version)
1281 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1289 do_harm(fio, iparams,bRead);
1290 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && bRead) {
1291 /* Correct incorrect storage of parameters */
1292 iparams->pdihs.phiB = iparams->pdihs.phiA;
1293 iparams->pdihs.cpB = iparams->pdihs.cpA;
1296 case F_LINEAR_ANGLES:
1297 gmx_fio_do_real(fio,iparams->linangle.klinA);
1298 gmx_fio_do_real(fio,iparams->linangle.aA);
1299 gmx_fio_do_real(fio,iparams->linangle.klinB);
1300 gmx_fio_do_real(fio,iparams->linangle.aB);
1303 gmx_fio_do_real(fio,iparams->fene.bm);
1304 gmx_fio_do_real(fio,iparams->fene.kb);
1307 gmx_fio_do_real(fio,iparams->restraint.lowA);
1308 gmx_fio_do_real(fio,iparams->restraint.up1A);
1309 gmx_fio_do_real(fio,iparams->restraint.up2A);
1310 gmx_fio_do_real(fio,iparams->restraint.kA);
1311 gmx_fio_do_real(fio,iparams->restraint.lowB);
1312 gmx_fio_do_real(fio,iparams->restraint.up1B);
1313 gmx_fio_do_real(fio,iparams->restraint.up2B);
1314 gmx_fio_do_real(fio,iparams->restraint.kB);
1320 gmx_fio_do_real(fio,iparams->tab.kA);
1321 gmx_fio_do_int(fio,iparams->tab.table);
1322 gmx_fio_do_real(fio,iparams->tab.kB);
1324 case F_CROSS_BOND_BONDS:
1325 gmx_fio_do_real(fio,iparams->cross_bb.r1e);
1326 gmx_fio_do_real(fio,iparams->cross_bb.r2e);
1327 gmx_fio_do_real(fio,iparams->cross_bb.krr);
1329 case F_CROSS_BOND_ANGLES:
1330 gmx_fio_do_real(fio,iparams->cross_ba.r1e);
1331 gmx_fio_do_real(fio,iparams->cross_ba.r2e);
1332 gmx_fio_do_real(fio,iparams->cross_ba.r3e);
1333 gmx_fio_do_real(fio,iparams->cross_ba.krt);
1335 case F_UREY_BRADLEY:
1336 gmx_fio_do_real(fio,iparams->u_b.thetaA);
1337 gmx_fio_do_real(fio,iparams->u_b.kthetaA);
1338 gmx_fio_do_real(fio,iparams->u_b.r13A);
1339 gmx_fio_do_real(fio,iparams->u_b.kUBA);
1340 if (file_version >= 79) {
1341 gmx_fio_do_real(fio,iparams->u_b.thetaB);
1342 gmx_fio_do_real(fio,iparams->u_b.kthetaB);
1343 gmx_fio_do_real(fio,iparams->u_b.r13B);
1344 gmx_fio_do_real(fio,iparams->u_b.kUBB);
1346 iparams->u_b.thetaB=iparams->u_b.thetaA;
1347 iparams->u_b.kthetaB=iparams->u_b.kthetaA;
1348 iparams->u_b.r13B=iparams->u_b.r13A;
1349 iparams->u_b.kUBB=iparams->u_b.kUBA;
1352 case F_QUARTIC_ANGLES:
1353 gmx_fio_do_real(fio,iparams->qangle.theta);
1354 bDum=gmx_fio_ndo_real(fio,iparams->qangle.c,5);
1357 gmx_fio_do_real(fio,iparams->bham.a);
1358 gmx_fio_do_real(fio,iparams->bham.b);
1359 gmx_fio_do_real(fio,iparams->bham.c);
1362 gmx_fio_do_real(fio,iparams->morse.b0A);
1363 gmx_fio_do_real(fio,iparams->morse.cbA);
1364 gmx_fio_do_real(fio,iparams->morse.betaA);
1365 if (file_version >= 79) {
1366 gmx_fio_do_real(fio,iparams->morse.b0B);
1367 gmx_fio_do_real(fio,iparams->morse.cbB);
1368 gmx_fio_do_real(fio,iparams->morse.betaB);
1370 iparams->morse.b0B = iparams->morse.b0A;
1371 iparams->morse.cbB = iparams->morse.cbA;
1372 iparams->morse.betaB = iparams->morse.betaA;
1376 gmx_fio_do_real(fio,iparams->cubic.b0);
1377 gmx_fio_do_real(fio,iparams->cubic.kb);
1378 gmx_fio_do_real(fio,iparams->cubic.kcub);
1382 case F_POLARIZATION:
1383 gmx_fio_do_real(fio,iparams->polarize.alpha);
1386 gmx_fio_do_real(fio,iparams->anharm_polarize.alpha);
1387 gmx_fio_do_real(fio,iparams->anharm_polarize.drcut);
1388 gmx_fio_do_real(fio,iparams->anharm_polarize.khyp);
1391 if (file_version < 31)
1392 gmx_fatal(FARGS,"Old tpr files with water_polarization not supported. Make a new.");
1393 gmx_fio_do_real(fio,iparams->wpol.al_x);
1394 gmx_fio_do_real(fio,iparams->wpol.al_y);
1395 gmx_fio_do_real(fio,iparams->wpol.al_z);
1396 gmx_fio_do_real(fio,iparams->wpol.rOH);
1397 gmx_fio_do_real(fio,iparams->wpol.rHH);
1398 gmx_fio_do_real(fio,iparams->wpol.rOD);
1401 gmx_fio_do_real(fio,iparams->thole.a);
1402 gmx_fio_do_real(fio,iparams->thole.alpha1);
1403 gmx_fio_do_real(fio,iparams->thole.alpha2);
1404 gmx_fio_do_real(fio,iparams->thole.rfac);
1407 gmx_fio_do_real(fio,iparams->lj.c6);
1408 gmx_fio_do_real(fio,iparams->lj.c12);
1411 gmx_fio_do_real(fio,iparams->lj14.c6A);
1412 gmx_fio_do_real(fio,iparams->lj14.c12A);
1413 gmx_fio_do_real(fio,iparams->lj14.c6B);
1414 gmx_fio_do_real(fio,iparams->lj14.c12B);
1417 gmx_fio_do_real(fio,iparams->ljc14.fqq);
1418 gmx_fio_do_real(fio,iparams->ljc14.qi);
1419 gmx_fio_do_real(fio,iparams->ljc14.qj);
1420 gmx_fio_do_real(fio,iparams->ljc14.c6);
1421 gmx_fio_do_real(fio,iparams->ljc14.c12);
1423 case F_LJC_PAIRS_NB:
1424 gmx_fio_do_real(fio,iparams->ljcnb.qi);
1425 gmx_fio_do_real(fio,iparams->ljcnb.qj);
1426 gmx_fio_do_real(fio,iparams->ljcnb.c6);
1427 gmx_fio_do_real(fio,iparams->ljcnb.c12);
1433 gmx_fio_do_real(fio,iparams->pdihs.phiA);
1434 gmx_fio_do_real(fio,iparams->pdihs.cpA);
1435 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && file_version < 42) {
1436 /* Read the incorrectly stored multiplicity */
1437 gmx_fio_do_real(fio,iparams->harmonic.rB);
1438 gmx_fio_do_real(fio,iparams->harmonic.krB);
1439 iparams->pdihs.phiB = iparams->pdihs.phiA;
1440 iparams->pdihs.cpB = iparams->pdihs.cpA;
1442 gmx_fio_do_real(fio,iparams->pdihs.phiB);
1443 gmx_fio_do_real(fio,iparams->pdihs.cpB);
1444 gmx_fio_do_int(fio,iparams->pdihs.mult);
1448 gmx_fio_do_int(fio,iparams->disres.label);
1449 gmx_fio_do_int(fio,iparams->disres.type);
1450 gmx_fio_do_real(fio,iparams->disres.low);
1451 gmx_fio_do_real(fio,iparams->disres.up1);
1452 gmx_fio_do_real(fio,iparams->disres.up2);
1453 gmx_fio_do_real(fio,iparams->disres.kfac);
1456 gmx_fio_do_int(fio,iparams->orires.ex);
1457 gmx_fio_do_int(fio,iparams->orires.label);
1458 gmx_fio_do_int(fio,iparams->orires.power);
1459 gmx_fio_do_real(fio,iparams->orires.c);
1460 gmx_fio_do_real(fio,iparams->orires.obs);
1461 gmx_fio_do_real(fio,iparams->orires.kfac);
1464 if ( file_version < 72) {
1465 gmx_fio_do_int(fio,idum);
1466 gmx_fio_do_int(fio,idum);
1468 gmx_fio_do_real(fio,iparams->dihres.phiA);
1469 gmx_fio_do_real(fio,iparams->dihres.dphiA);
1470 gmx_fio_do_real(fio,iparams->dihres.kfacA);
1471 if (file_version >= 72) {
1472 gmx_fio_do_real(fio,iparams->dihres.phiB);
1473 gmx_fio_do_real(fio,iparams->dihres.dphiB);
1474 gmx_fio_do_real(fio,iparams->dihres.kfacB);
1476 iparams->dihres.phiB=iparams->dihres.phiA;
1477 iparams->dihres.dphiB=iparams->dihres.dphiA;
1478 iparams->dihres.kfacB=iparams->dihres.kfacA;
1482 gmx_fio_do_rvec(fio,iparams->posres.pos0A);
1483 gmx_fio_do_rvec(fio,iparams->posres.fcA);
1484 if (bRead && file_version < 27) {
1485 copy_rvec(iparams->posres.pos0A,iparams->posres.pos0B);
1486 copy_rvec(iparams->posres.fcA,iparams->posres.fcB);
1488 gmx_fio_do_rvec(fio,iparams->posres.pos0B);
1489 gmx_fio_do_rvec(fio,iparams->posres.fcB);
1493 gmx_fio_do_int(fio,iparams->fbposres.geom);
1494 gmx_fio_do_rvec(fio,iparams->fbposres.pos0);
1495 gmx_fio_do_real(fio,iparams->fbposres.r);
1496 gmx_fio_do_real(fio,iparams->fbposres.k);
1499 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA,NR_RBDIHS);
1500 if(file_version>=25)
1501 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB,NR_RBDIHS);
1504 /* Fourier dihedrals are internally represented
1505 * as Ryckaert-Bellemans since those are faster to compute.
1507 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA, NR_RBDIHS);
1508 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB, NR_RBDIHS);
1512 gmx_fio_do_real(fio,iparams->constr.dA);
1513 gmx_fio_do_real(fio,iparams->constr.dB);
1516 gmx_fio_do_real(fio,iparams->settle.doh);
1517 gmx_fio_do_real(fio,iparams->settle.dhh);
1520 gmx_fio_do_real(fio,iparams->vsite.a);
1525 gmx_fio_do_real(fio,iparams->vsite.a);
1526 gmx_fio_do_real(fio,iparams->vsite.b);
1531 gmx_fio_do_real(fio,iparams->vsite.a);
1532 gmx_fio_do_real(fio,iparams->vsite.b);
1533 gmx_fio_do_real(fio,iparams->vsite.c);
1536 gmx_fio_do_int(fio,iparams->vsiten.n);
1537 gmx_fio_do_real(fio,iparams->vsiten.a);
1542 /* We got rid of some parameters in version 68 */
1543 if(bRead && file_version<68)
1545 gmx_fio_do_real(fio,rdum);
1546 gmx_fio_do_real(fio,rdum);
1547 gmx_fio_do_real(fio,rdum);
1548 gmx_fio_do_real(fio,rdum);
1550 gmx_fio_do_real(fio,iparams->gb.sar);
1551 gmx_fio_do_real(fio,iparams->gb.st);
1552 gmx_fio_do_real(fio,iparams->gb.pi);
1553 gmx_fio_do_real(fio,iparams->gb.gbr);
1554 gmx_fio_do_real(fio,iparams->gb.bmlt);
1557 gmx_fio_do_int(fio,iparams->cmap.cmapA);
1558 gmx_fio_do_int(fio,iparams->cmap.cmapB);
1561 gmx_fatal(FARGS,"unknown function type %d (%s) in %s line %d",
1562 ftype,interaction_function[ftype].name,__FILE__,__LINE__);
1565 gmx_fio_unset_comment(fio);
1568 static void do_ilist(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,int file_version,
1575 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1577 if (file_version < 44) {
1578 for(i=0; i<MAXNODES; i++)
1579 gmx_fio_do_int(fio,idum);
1581 gmx_fio_do_int(fio,ilist->nr);
1583 snew(ilist->iatoms,ilist->nr);
1584 bDum=gmx_fio_ndo_int(fio,ilist->iatoms,ilist->nr);
1586 gmx_fio_unset_comment(fio);
1589 static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
1590 gmx_bool bRead, int file_version)
1596 gmx_fio_do_int(fio,ffparams->atnr);
1597 if (file_version < 57) {
1598 gmx_fio_do_int(fio,idum);
1600 gmx_fio_do_int(fio,ffparams->ntypes);
1602 fprintf(debug,"ffparams->atnr = %d, ntypes = %d\n",
1603 ffparams->atnr,ffparams->ntypes);
1605 snew(ffparams->functype,ffparams->ntypes);
1606 snew(ffparams->iparams,ffparams->ntypes);
1608 /* Read/write all the function types */
1609 bDum=gmx_fio_ndo_int(fio,ffparams->functype,ffparams->ntypes);
1611 pr_ivec(debug,0,"functype",ffparams->functype,ffparams->ntypes,TRUE);
1613 if (file_version >= 66) {
1614 gmx_fio_do_double(fio,ffparams->reppow);
1616 ffparams->reppow = 12.0;
1619 if (file_version >= 57) {
1620 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1623 /* Check whether all these function types are supported by the code.
1624 * In practice the code is backwards compatible, which means that the
1625 * numbering may have to be altered from old numbering to new numbering
1627 for (i=0; (i<ffparams->ntypes); i++) {
1629 /* Loop over file versions */
1630 for (k=0; (k<NFTUPD); k++)
1631 /* Compare the read file_version to the update table */
1632 if ((file_version < ftupd[k].fvnr) &&
1633 (ffparams->functype[i] >= ftupd[k].ftype)) {
1634 ffparams->functype[i] += 1;
1636 fprintf(debug,"Incrementing function type %d to %d (due to %s)\n",
1637 i,ffparams->functype[i],
1638 interaction_function[ftupd[k].ftype].longname);
1643 do_iparams(fio, ffparams->functype[i],&ffparams->iparams[i],bRead,
1646 pr_iparams(debug,ffparams->functype[i],&ffparams->iparams[i]);
1650 static void add_settle_atoms(t_ilist *ilist)
1654 /* Settle used to only store the first atom: add the other two */
1655 srenew(ilist->iatoms,2*ilist->nr);
1656 for(i=ilist->nr/2-1; i>=0; i--)
1658 ilist->iatoms[4*i+0] = ilist->iatoms[2*i+0];
1659 ilist->iatoms[4*i+1] = ilist->iatoms[2*i+1];
1660 ilist->iatoms[4*i+2] = ilist->iatoms[2*i+1] + 1;
1661 ilist->iatoms[4*i+3] = ilist->iatoms[2*i+1] + 2;
1663 ilist->nr = 2*ilist->nr;
1666 static void do_ilists(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,
1669 int i,j,renum[F_NRE];
1670 gmx_bool bDum=TRUE,bClear;
1673 for(j=0; (j<F_NRE); j++) {
1676 for (k=0; k<NFTUPD; k++)
1677 if ((file_version < ftupd[k].fvnr) && (j == ftupd[k].ftype))
1681 ilist[j].iatoms = NULL;
1683 do_ilist(fio, &ilist[j],bRead,file_version,j);
1684 if (file_version < 78 && j == F_SETTLE && ilist[j].nr > 0)
1686 add_settle_atoms(&ilist[j]);
1690 if (bRead && gmx_debug_at)
1691 pr_ilist(debug,0,interaction_function[j].longname,
1692 functype,&ilist[j],TRUE);
1697 static void do_idef(t_fileio *fio, gmx_ffparams_t *ffparams,gmx_moltype_t *molt,
1698 gmx_bool bRead, int file_version)
1700 do_ffparams(fio, ffparams,bRead,file_version);
1702 if (file_version >= 54) {
1703 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1706 do_ilists(fio, molt->ilist,bRead,file_version);
1709 static void do_block(t_fileio *fio, t_block *block,gmx_bool bRead,int file_version)
1711 int i,idum,dum_nra,*dum_a;
1714 if (file_version < 44)
1715 for(i=0; i<MAXNODES; i++)
1716 gmx_fio_do_int(fio,idum);
1717 gmx_fio_do_int(fio,block->nr);
1718 if (file_version < 51)
1719 gmx_fio_do_int(fio,dum_nra);
1721 block->nalloc_index = block->nr+1;
1722 snew(block->index,block->nalloc_index);
1724 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1726 if (file_version < 51 && dum_nra > 0) {
1727 snew(dum_a,dum_nra);
1728 bDum=gmx_fio_ndo_int(fio,dum_a,dum_nra);
1733 static void do_blocka(t_fileio *fio, t_blocka *block,gmx_bool bRead,
1739 if (file_version < 44)
1740 for(i=0; i<MAXNODES; i++)
1741 gmx_fio_do_int(fio,idum);
1742 gmx_fio_do_int(fio,block->nr);
1743 gmx_fio_do_int(fio,block->nra);
1745 block->nalloc_index = block->nr+1;
1746 snew(block->index,block->nalloc_index);
1747 block->nalloc_a = block->nra;
1748 snew(block->a,block->nalloc_a);
1750 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1751 bDum=gmx_fio_ndo_int(fio,block->a,block->nra);
1754 static void do_atom(t_fileio *fio, t_atom *atom,int ngrp,gmx_bool bRead,
1755 int file_version, gmx_groups_t *groups,int atnr)
1759 gmx_fio_do_real(fio,atom->m);
1760 gmx_fio_do_real(fio,atom->q);
1761 gmx_fio_do_real(fio,atom->mB);
1762 gmx_fio_do_real(fio,atom->qB);
1763 gmx_fio_do_ushort(fio, atom->type);
1764 gmx_fio_do_ushort(fio, atom->typeB);
1765 gmx_fio_do_int(fio,atom->ptype);
1766 gmx_fio_do_int(fio,atom->resind);
1767 if (file_version >= 52)
1768 gmx_fio_do_int(fio,atom->atomnumber);
1770 atom->atomnumber = NOTSET;
1771 if (file_version < 23)
1773 else if (file_version < 39)
1778 if (file_version < 57) {
1779 unsigned char uchar[egcNR];
1780 gmx_fio_ndo_uchar(fio,uchar,myngrp);
1781 for(i=myngrp; (i<ngrp); i++) {
1784 /* Copy the old data format to the groups struct */
1785 for(i=0; i<ngrp; i++) {
1786 groups->grpnr[i][atnr] = uchar[i];
1791 static void do_grps(t_fileio *fio, int ngrp,t_grps grps[],gmx_bool bRead,
1797 if (file_version < 23)
1799 else if (file_version < 39)
1804 for(j=0; (j<ngrp); j++) {
1806 gmx_fio_do_int(fio,grps[j].nr);
1808 snew(grps[j].nm_ind,grps[j].nr);
1809 bDum=gmx_fio_ndo_int(fio,grps[j].nm_ind,grps[j].nr);
1813 snew(grps[j].nm_ind,grps[j].nr);
1818 static void do_symstr(t_fileio *fio, char ***nm,gmx_bool bRead,t_symtab *symtab)
1823 gmx_fio_do_int(fio,ls);
1824 *nm = get_symtab_handle(symtab,ls);
1827 ls = lookup_symtab(symtab,*nm);
1828 gmx_fio_do_int(fio,ls);
1832 static void do_strstr(t_fileio *fio, int nstr,char ***nm,gmx_bool bRead,
1837 for (j=0; (j<nstr); j++)
1838 do_symstr(fio, &(nm[j]),bRead,symtab);
1841 static void do_resinfo(t_fileio *fio, int n,t_resinfo *ri,gmx_bool bRead,
1842 t_symtab *symtab, int file_version)
1846 for (j=0; (j<n); j++) {
1847 do_symstr(fio, &(ri[j].name),bRead,symtab);
1848 if (file_version >= 63) {
1849 gmx_fio_do_int(fio,ri[j].nr);
1850 gmx_fio_do_uchar(fio, ri[j].ic);
1858 static void do_atoms(t_fileio *fio, t_atoms *atoms,gmx_bool bRead,t_symtab *symtab,
1860 gmx_groups_t *groups)
1864 gmx_fio_do_int(fio,atoms->nr);
1865 gmx_fio_do_int(fio,atoms->nres);
1866 if (file_version < 57) {
1867 gmx_fio_do_int(fio,groups->ngrpname);
1868 for(i=0; i<egcNR; i++) {
1869 groups->ngrpnr[i] = atoms->nr;
1870 snew(groups->grpnr[i],groups->ngrpnr[i]);
1874 snew(atoms->atom,atoms->nr);
1875 snew(atoms->atomname,atoms->nr);
1876 snew(atoms->atomtype,atoms->nr);
1877 snew(atoms->atomtypeB,atoms->nr);
1878 snew(atoms->resinfo,atoms->nres);
1879 if (file_version < 57) {
1880 snew(groups->grpname,groups->ngrpname);
1882 atoms->pdbinfo = NULL;
1884 for(i=0; (i<atoms->nr); i++) {
1885 do_atom(fio, &atoms->atom[i],egcNR,bRead, file_version,groups,i);
1887 do_strstr(fio, atoms->nr,atoms->atomname,bRead,symtab);
1888 if (bRead && (file_version <= 20)) {
1889 for(i=0; i<atoms->nr; i++) {
1890 atoms->atomtype[i] = put_symtab(symtab,"?");
1891 atoms->atomtypeB[i] = put_symtab(symtab,"?");
1894 do_strstr(fio, atoms->nr,atoms->atomtype,bRead,symtab);
1895 do_strstr(fio, atoms->nr,atoms->atomtypeB,bRead,symtab);
1897 do_resinfo(fio, atoms->nres,atoms->resinfo,bRead,symtab,file_version);
1899 if (file_version < 57) {
1900 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1902 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1906 static void do_groups(t_fileio *fio, gmx_groups_t *groups,
1907 gmx_bool bRead,t_symtab *symtab,
1913 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1914 gmx_fio_do_int(fio,groups->ngrpname);
1916 snew(groups->grpname,groups->ngrpname);
1918 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1919 for(g=0; g<egcNR; g++) {
1920 gmx_fio_do_int(fio,groups->ngrpnr[g]);
1921 if (groups->ngrpnr[g] == 0) {
1923 groups->grpnr[g] = NULL;
1927 snew(groups->grpnr[g],groups->ngrpnr[g]);
1929 bDum=gmx_fio_ndo_uchar(fio, groups->grpnr[g],groups->ngrpnr[g]);
1934 static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes,gmx_bool bRead,
1935 t_symtab *symtab,int file_version)
1938 gmx_bool bDum = TRUE;
1940 if (file_version > 25) {
1941 gmx_fio_do_int(fio,atomtypes->nr);
1944 snew(atomtypes->radius,j);
1945 snew(atomtypes->vol,j);
1946 snew(atomtypes->surftens,j);
1947 snew(atomtypes->atomnumber,j);
1948 snew(atomtypes->gb_radius,j);
1949 snew(atomtypes->S_hct,j);
1951 bDum=gmx_fio_ndo_real(fio,atomtypes->radius,j);
1952 bDum=gmx_fio_ndo_real(fio,atomtypes->vol,j);
1953 bDum=gmx_fio_ndo_real(fio,atomtypes->surftens,j);
1954 if(file_version >= 40)
1956 bDum=gmx_fio_ndo_int(fio,atomtypes->atomnumber,j);
1958 if(file_version >= 60)
1960 bDum=gmx_fio_ndo_real(fio,atomtypes->gb_radius,j);
1961 bDum=gmx_fio_ndo_real(fio,atomtypes->S_hct,j);
1964 /* File versions prior to 26 cannot do GBSA,
1965 * so they dont use this structure
1968 atomtypes->radius = NULL;
1969 atomtypes->vol = NULL;
1970 atomtypes->surftens = NULL;
1971 atomtypes->atomnumber = NULL;
1972 atomtypes->gb_radius = NULL;
1973 atomtypes->S_hct = NULL;
1977 static void do_symtab(t_fileio *fio, t_symtab *symtab,gmx_bool bRead)
1983 gmx_fio_do_int(fio,symtab->nr);
1986 snew(symtab->symbuf,1);
1987 symbuf = symtab->symbuf;
1988 symbuf->bufsize = nr;
1989 snew(symbuf->buf,nr);
1990 for (i=0; (i<nr); i++) {
1991 gmx_fio_do_string(fio,buf);
1992 symbuf->buf[i]=strdup(buf);
1996 symbuf = symtab->symbuf;
1997 while (symbuf!=NULL) {
1998 for (i=0; (i<symbuf->bufsize) && (i<nr); i++)
1999 gmx_fio_do_string(fio,symbuf->buf[i]);
2001 symbuf=symbuf->next;
2004 gmx_fatal(FARGS,"nr of symtab strings left: %d",nr);
2008 static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
2010 int i,j,ngrid,gs,nelem;
2012 gmx_fio_do_int(fio,cmap_grid->ngrid);
2013 gmx_fio_do_int(fio,cmap_grid->grid_spacing);
2015 ngrid = cmap_grid->ngrid;
2016 gs = cmap_grid->grid_spacing;
2021 snew(cmap_grid->cmapdata,ngrid);
2023 for(i=0;i<cmap_grid->ngrid;i++)
2025 snew(cmap_grid->cmapdata[i].cmap,4*nelem);
2029 for(i=0;i<cmap_grid->ngrid;i++)
2031 for(j=0;j<nelem;j++)
2033 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4]);
2034 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+1]);
2035 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+2]);
2036 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+3]);
2042 void tpx_make_chain_identifiers(t_atoms *atoms,t_block *mols)
2048 /* We always assign a new chain number, but save the chain id characters
2049 * for larger molecules.
2051 #define CHAIN_MIN_ATOMS 15
2055 for(m=0; m<mols->nr; m++)
2058 a1=mols->index[m+1];
2059 if ((a1-a0 >= CHAIN_MIN_ATOMS) && (chainid <= 'Z'))
2068 for(a=a0; a<a1; a++)
2070 atoms->resinfo[atoms->atom[a].resind].chainnum = chainnum;
2071 atoms->resinfo[atoms->atom[a].resind].chainid = c;
2076 /* Blank out the chain id if there was only one chain */
2079 for(r=0; r<atoms->nres; r++)
2081 atoms->resinfo[r].chainid = ' ';
2086 static void do_moltype(t_fileio *fio, gmx_moltype_t *molt,gmx_bool bRead,
2087 t_symtab *symtab, int file_version,
2088 gmx_groups_t *groups)
2092 if (file_version >= 57) {
2093 do_symstr(fio, &(molt->name),bRead,symtab);
2096 do_atoms(fio, &molt->atoms, bRead, symtab, file_version, groups);
2098 if (bRead && gmx_debug_at) {
2099 pr_atoms(debug,0,"atoms",&molt->atoms,TRUE);
2102 if (file_version >= 57) {
2103 do_ilists(fio, molt->ilist,bRead,file_version);
2105 do_block(fio, &molt->cgs,bRead,file_version);
2106 if (bRead && gmx_debug_at) {
2107 pr_block(debug,0,"cgs",&molt->cgs,TRUE);
2111 /* This used to be in the atoms struct */
2112 do_blocka(fio, &molt->excls, bRead, file_version);
2115 static void do_molblock(t_fileio *fio, gmx_molblock_t *molb,gmx_bool bRead,
2120 gmx_fio_do_int(fio,molb->type);
2121 gmx_fio_do_int(fio,molb->nmol);
2122 gmx_fio_do_int(fio,molb->natoms_mol);
2123 /* Position restraint coordinates */
2124 gmx_fio_do_int(fio,molb->nposres_xA);
2125 if (molb->nposres_xA > 0) {
2127 snew(molb->posres_xA,molb->nposres_xA);
2129 gmx_fio_ndo_rvec(fio,molb->posres_xA,molb->nposres_xA);
2131 gmx_fio_do_int(fio,molb->nposres_xB);
2132 if (molb->nposres_xB > 0) {
2134 snew(molb->posres_xB,molb->nposres_xB);
2136 gmx_fio_ndo_rvec(fio,molb->posres_xB,molb->nposres_xB);
2141 static t_block mtop_mols(gmx_mtop_t *mtop)
2147 for(mb=0; mb<mtop->nmolblock; mb++) {
2148 mols.nr += mtop->molblock[mb].nmol;
2150 mols.nalloc_index = mols.nr + 1;
2151 snew(mols.index,mols.nalloc_index);
2156 for(mb=0; mb<mtop->nmolblock; mb++) {
2157 for(mol=0; mol<mtop->molblock[mb].nmol; mol++) {
2158 a += mtop->molblock[mb].natoms_mol;
2167 static void add_posres_molblock(gmx_mtop_t *mtop)
2172 gmx_molblock_t *molb;
2175 /* posres reference positions are stored in ip->posres (if present) and
2176 in ip->fbposres (if present). If normal and flat-bottomed posres are present,
2177 posres.pos0A are identical to fbposres.pos0. */
2178 il = &mtop->moltype[0].ilist[F_POSRES];
2179 ilfb = &mtop->moltype[0].ilist[F_FBPOSRES];
2180 if (il->nr == 0 && ilfb->nr == 0) {
2185 for(i=0; i<il->nr; i+=2) {
2186 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2187 am = max(am,il->iatoms[i+1]);
2188 if (ip->posres.pos0B[XX] != ip->posres.pos0A[XX] ||
2189 ip->posres.pos0B[YY] != ip->posres.pos0A[YY] ||
2190 ip->posres.pos0B[ZZ] != ip->posres.pos0A[ZZ]) {
2194 /* This loop is required if we have only flat-bottomed posres:
2196 - bFE == FALSE (no B-state for flat-bottomed posres) */
2199 for(i=0; i<ilfb->nr; i+=2) {
2200 ip = &mtop->ffparams.iparams[ilfb->iatoms[i]];
2201 am = max(am,ilfb->iatoms[i+1]);
2204 /* Make the posres coordinate block end at a molecule end */
2206 while(am >= mtop->mols.index[mol+1]) {
2209 molb = &mtop->molblock[0];
2210 molb->nposres_xA = mtop->mols.index[mol+1];
2211 snew(molb->posres_xA,molb->nposres_xA);
2213 molb->nposres_xB = molb->nposres_xA;
2214 snew(molb->posres_xB,molb->nposres_xB);
2216 molb->nposres_xB = 0;
2218 for(i=0; i<il->nr; i+=2) {
2219 ip = &mtop->ffparams.iparams[il->iatoms[i]];
2220 a = il->iatoms[i+1];
2221 molb->posres_xA[a][XX] = ip->posres.pos0A[XX];
2222 molb->posres_xA[a][YY] = ip->posres.pos0A[YY];
2223 molb->posres_xA[a][ZZ] = ip->posres.pos0A[ZZ];
2225 molb->posres_xB[a][XX] = ip->posres.pos0B[XX];
2226 molb->posres_xB[a][YY] = ip->posres.pos0B[YY];
2227 molb->posres_xB[a][ZZ] = ip->posres.pos0B[ZZ];
2232 /* If only flat-bottomed posres are present, take reference pos from them.
2233 Here: bFE == FALSE */
2234 for(i=0; i<ilfb->nr; i+=2)
2236 ip = &mtop->ffparams.iparams[ilfb->iatoms[i]];
2237 a = ilfb->iatoms[i+1];
2238 molb->posres_xA[a][XX] = ip->fbposres.pos0[XX];
2239 molb->posres_xA[a][YY] = ip->fbposres.pos0[YY];
2240 molb->posres_xA[a][ZZ] = ip->fbposres.pos0[ZZ];
2245 static void set_disres_npair(gmx_mtop_t *mtop)
2252 ip = mtop->ffparams.iparams;
2254 for(mt=0; mt<mtop->nmoltype; mt++) {
2255 il = &mtop->moltype[mt].ilist[F_DISRES];
2259 for(i=0; i<il->nr; i+=3) {
2261 if (i+3 == il->nr || ip[a[i]].disres.label != ip[a[i+3]].disres.label) {
2262 ip[a[i]].disres.npair = npair;
2270 static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop,gmx_bool bRead,
2278 do_symtab(fio, &(mtop->symtab),bRead);
2280 pr_symtab(debug,0,"symtab",&mtop->symtab);
2282 do_symstr(fio, &(mtop->name),bRead,&(mtop->symtab));
2284 if (file_version >= 57) {
2285 do_ffparams(fio, &mtop->ffparams,bRead,file_version);
2287 gmx_fio_do_int(fio,mtop->nmoltype);
2292 snew(mtop->moltype,mtop->nmoltype);
2293 if (file_version < 57) {
2294 mtop->moltype[0].name = mtop->name;
2297 for(mt=0; mt<mtop->nmoltype; mt++) {
2298 do_moltype(fio, &mtop->moltype[mt],bRead,&mtop->symtab,file_version,
2302 if (file_version >= 57) {
2303 gmx_fio_do_int(fio,mtop->nmolblock);
2305 mtop->nmolblock = 1;
2308 snew(mtop->molblock,mtop->nmolblock);
2310 if (file_version >= 57) {
2311 for(mb=0; mb<mtop->nmolblock; mb++) {
2312 do_molblock(fio, &mtop->molblock[mb],bRead,file_version);
2314 gmx_fio_do_int(fio,mtop->natoms);
2316 mtop->molblock[0].type = 0;
2317 mtop->molblock[0].nmol = 1;
2318 mtop->molblock[0].natoms_mol = mtop->moltype[0].atoms.nr;
2319 mtop->molblock[0].nposres_xA = 0;
2320 mtop->molblock[0].nposres_xB = 0;
2323 do_atomtypes (fio, &(mtop->atomtypes),bRead,&(mtop->symtab), file_version);
2325 pr_atomtypes(debug,0,"atomtypes",&mtop->atomtypes,TRUE);
2327 if (file_version < 57) {
2328 /* Debug statements are inside do_idef */
2329 do_idef (fio, &mtop->ffparams,&mtop->moltype[0],bRead,file_version);
2330 mtop->natoms = mtop->moltype[0].atoms.nr;
2333 if(file_version >= 65)
2335 do_cmap(fio, &mtop->ffparams.cmap_grid,bRead);
2339 mtop->ffparams.cmap_grid.ngrid = 0;
2340 mtop->ffparams.cmap_grid.grid_spacing = 0;
2341 mtop->ffparams.cmap_grid.cmapdata = NULL;
2344 if (file_version >= 57) {
2345 do_groups(fio, &mtop->groups,bRead,&(mtop->symtab),file_version);
2348 if (file_version < 57) {
2349 do_block(fio, &mtop->moltype[0].cgs,bRead,file_version);
2350 if (bRead && gmx_debug_at) {
2351 pr_block(debug,0,"cgs",&mtop->moltype[0].cgs,TRUE);
2353 do_block(fio, &mtop->mols,bRead,file_version);
2354 /* Add the posres coordinates to the molblock */
2355 add_posres_molblock(mtop);
2358 if (file_version >= 57) {
2359 mtop->mols = mtop_mols(mtop);
2362 pr_block(debug,0,"mols",&mtop->mols,TRUE);
2366 if (file_version < 51) {
2367 /* Here used to be the shake blocks */
2368 do_blocka(fio, &dumb,bRead,file_version);
2376 close_symtab(&(mtop->symtab));
2380 /* If TopOnlyOK is TRUE then we can read even future versions
2381 * of tpx files, provided the file_generation hasn't changed.
2382 * If it is FALSE, we need the inputrecord too, and bail out
2383 * if the file is newer than the program.
2385 * The version and generation if the topology (see top of this file)
2386 * are returned in the two last arguments.
2388 * If possible, we will read the inputrec even when TopOnlyOK is TRUE.
2390 static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
2391 gmx_bool TopOnlyOK, int *file_version,
2392 int *file_generation)
2395 char file_tag[STRLEN];
2402 gmx_fio_checktype(fio);
2403 gmx_fio_setdebug(fio,bDebugMode());
2405 /* NEW! XDR tpb file */
2406 precision = sizeof(real);
2408 gmx_fio_do_string(fio,buf);
2409 if (strncmp(buf,"VERSION",7))
2410 gmx_fatal(FARGS,"Can not read file %s,\n"
2411 " this file is from a Gromacs version which is older than 2.0\n"
2412 " Make a new one with grompp or use a gro or pdb file, if possible",
2413 gmx_fio_getname(fio));
2414 gmx_fio_do_int(fio,precision);
2415 bDouble = (precision == sizeof(double));
2416 if ((precision != sizeof(float)) && !bDouble)
2417 gmx_fatal(FARGS,"Unknown precision in file %s: real is %d bytes "
2418 "instead of %d or %d",
2419 gmx_fio_getname(fio),precision,sizeof(float),sizeof(double));
2420 gmx_fio_setprecision(fio,bDouble);
2421 fprintf(stderr,"Reading file %s, %s (%s precision)\n",
2422 gmx_fio_getname(fio),buf,bDouble ? "double" : "single");
2425 gmx_fio_write_string(fio,GromacsVersion());
2426 bDouble = (precision == sizeof(double));
2427 gmx_fio_setprecision(fio,bDouble);
2428 gmx_fio_do_int(fio,precision);
2430 sprintf(file_tag,"%s",tpx_tag);
2431 fgen = tpx_generation;
2434 /* Check versions! */
2435 gmx_fio_do_int(fio,fver);
2437 /* This is for backward compatibility with development versions 77-79
2438 * where the tag was, mistakenly, placed before the generation,
2439 * which would cause a segv instead of a proper error message
2440 * when reading the topology only from tpx with <77 code.
2442 if (fver >= 77 && fver <= 79)
2444 gmx_fio_do_string(fio,file_tag);
2449 gmx_fio_do_int(fio,fgen);
2458 gmx_fio_do_string(fio,file_tag);
2464 /* Versions before 77 don't have the tag, set it to release */
2465 sprintf(file_tag,"%s",TPX_TAG_RELEASE);
2468 if (strcmp(file_tag,tpx_tag) != 0)
2470 fprintf(stderr,"Note: file tpx tag '%s', software tpx tag '%s'\n",
2473 /* We only support reading tpx files with the same tag as the code
2474 * or tpx files with the release tag and with lower version number.
2476 if (!strcmp(file_tag,TPX_TAG_RELEASE) == 0 && fver < tpx_version)
2478 gmx_fatal(FARGS,"tpx tag/version mismatch: reading tpx file (%s) version %d, tag '%s' with program for tpx version %d, tag '%s'",
2479 gmx_fio_getname(fio),fver,file_tag,
2480 tpx_version,tpx_tag);
2485 if (file_version != NULL)
2487 *file_version = fver;
2489 if (file_generation != NULL)
2491 *file_generation = fgen;
2495 if ((fver <= tpx_incompatible_version) ||
2496 ((fver > tpx_version) && !TopOnlyOK) ||
2497 (fgen > tpx_generation))
2498 gmx_fatal(FARGS,"reading tpx file (%s) version %d with version %d program",
2499 gmx_fio_getname(fio),fver,tpx_version);
2501 do_section(fio,eitemHEADER,bRead);
2502 gmx_fio_do_int(fio,tpx->natoms);
2504 gmx_fio_do_int(fio,tpx->ngtc);
2508 gmx_fio_do_int(fio,idum);
2509 gmx_fio_do_real(fio,rdum);
2511 /*a better decision will eventually (5.0 or later) need to be made
2512 on how to treat the alchemical state of the system, which can now
2513 vary through a simulation, and cannot be completely described
2514 though a single lambda variable, or even a single state
2515 index. Eventually, should probably be a vector. MRS*/
2518 gmx_fio_do_int(fio,tpx->fep_state);
2520 gmx_fio_do_real(fio,tpx->lambda);
2521 gmx_fio_do_int(fio,tpx->bIr);
2522 gmx_fio_do_int(fio,tpx->bTop);
2523 gmx_fio_do_int(fio,tpx->bX);
2524 gmx_fio_do_int(fio,tpx->bV);
2525 gmx_fio_do_int(fio,tpx->bF);
2526 gmx_fio_do_int(fio,tpx->bBox);
2528 if((fgen > tpx_generation)) {
2529 /* This can only happen if TopOnlyOK=TRUE */
2534 static int do_tpx(t_fileio *fio, gmx_bool bRead,
2535 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop,
2536 gmx_bool bXVallocated)
2541 gmx_bool TopOnlyOK,bDum=TRUE;
2542 int file_version,file_generation;
2546 gmx_bool bPeriodicMols;
2549 tpx.natoms = state->natoms;
2550 tpx.ngtc = state->ngtc; /* need to add nnhpres here? */
2551 tpx.fep_state = state->fep_state;
2552 tpx.lambda = state->lambda[efptFEP];
2553 tpx.bIr = (ir != NULL);
2554 tpx.bTop = (mtop != NULL);
2555 tpx.bX = (state->x != NULL);
2556 tpx.bV = (state->v != NULL);
2557 tpx.bF = (f != NULL);
2561 TopOnlyOK = (ir==NULL);
2563 do_tpxheader(fio,bRead,&tpx,TopOnlyOK,&file_version,&file_generation);
2567 /* state->lambda = tpx.lambda;*/ /*remove this eventually? */
2568 /* The init_state calls initialize the Nose-Hoover xi integrals to zero */
2572 init_state(state,0,tpx.ngtc,0,0,0); /* nose-hoover chains */ /* eventually, need to add nnhpres here? */
2573 state->natoms = tpx.natoms;
2574 state->nalloc = tpx.natoms;
2578 init_state(state,tpx.natoms,tpx.ngtc,0,0,0); /* nose-hoover chains */
2582 #define do_test(fio,b,p) if (bRead && (p!=NULL) && !b) gmx_fatal(FARGS,"No %s in %s",#p,gmx_fio_getname(fio))
2584 do_test(fio,tpx.bBox,state->box);
2585 do_section(fio,eitemBOX,bRead);
2587 gmx_fio_ndo_rvec(fio,state->box,DIM);
2588 if (file_version >= 51) {
2589 gmx_fio_ndo_rvec(fio,state->box_rel,DIM);
2591 /* We initialize box_rel after reading the inputrec */
2592 clear_mat(state->box_rel);
2594 if (file_version >= 28) {
2595 gmx_fio_ndo_rvec(fio,state->boxv,DIM);
2596 if (file_version < 56) {
2598 gmx_fio_ndo_rvec(fio,mdum,DIM);
2603 if (state->ngtc > 0 && file_version >= 28) {
2605 /*ndo_double(state->nosehoover_xi,state->ngtc,bDum);*/
2606 /*ndo_double(state->nosehoover_vxi,state->ngtc,bDum);*/
2607 /*ndo_double(state->therm_integral,state->ngtc,bDum);*/
2608 snew(dumv,state->ngtc);
2609 if (file_version < 69) {
2610 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2612 /* These used to be the Berendsen tcoupl_lambda's */
2613 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2617 /* Prior to tpx version 26, the inputrec was here.
2618 * I moved it to enable partial forward-compatibility
2619 * for analysis/viewer programs.
2621 if(file_version<26) {
2622 do_test(fio,tpx.bIr,ir);
2623 do_section(fio,eitemIR,bRead);
2626 do_inputrec(fio, ir,bRead,file_version,
2627 mtop ? &mtop->ffparams.fudgeQQ : NULL);
2629 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2632 do_inputrec(fio, &dum_ir,bRead,file_version,
2633 mtop ? &mtop->ffparams.fudgeQQ :NULL);
2635 pr_inputrec(debug,0,"inputrec",&dum_ir,FALSE);
2636 done_inputrec(&dum_ir);
2642 do_test(fio,tpx.bTop,mtop);
2643 do_section(fio,eitemTOP,bRead);
2645 int mtop_file_version = file_version;
2646 /*allow reading of Gromacs 4.6 files*/
2647 if (mtop_file_version>80 && mtop_file_version<90)
2649 mtop_file_version = 79;
2652 do_mtop(fio,mtop,bRead, mtop_file_version);
2654 do_mtop(fio,&dum_top,bRead,mtop_file_version);
2655 done_mtop(&dum_top,TRUE);
2658 do_test(fio,tpx.bX,state->x);
2659 do_section(fio,eitemX,bRead);
2662 state->flags |= (1<<estX);
2664 gmx_fio_ndo_rvec(fio,state->x,state->natoms);
2667 do_test(fio,tpx.bV,state->v);
2668 do_section(fio,eitemV,bRead);
2671 state->flags |= (1<<estV);
2673 gmx_fio_ndo_rvec(fio,state->v,state->natoms);
2676 do_test(fio,tpx.bF,f);
2677 do_section(fio,eitemF,bRead);
2678 if (tpx.bF) gmx_fio_ndo_rvec(fio,f,state->natoms);
2680 /* Starting with tpx version 26, we have the inputrec
2681 * at the end of the file, so we can ignore it
2682 * if the file is never than the software (but still the
2683 * same generation - see comments at the top of this file.
2688 bPeriodicMols = FALSE;
2689 if (file_version >= 26) {
2690 do_test(fio,tpx.bIr,ir);
2691 do_section(fio,eitemIR,bRead);
2693 if (file_version >= 53) {
2694 /* Removed the pbc info from do_inputrec, since we always want it */
2697 bPeriodicMols = ir->bPeriodicMols;
2699 gmx_fio_do_int(fio,ePBC);
2700 gmx_fio_do_gmx_bool(fio,bPeriodicMols);
2702 if (file_generation <= tpx_generation && ir) {
2703 do_inputrec(fio, ir,bRead,file_version,mtop ? &mtop->ffparams.fudgeQQ : NULL);
2705 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2706 if (file_version < 51)
2707 set_box_rel(ir,state);
2708 if (file_version < 53) {
2710 bPeriodicMols = ir->bPeriodicMols;
2713 if (bRead && ir && file_version >= 53) {
2714 /* We need to do this after do_inputrec, since that initializes ir */
2716 ir->bPeriodicMols = bPeriodicMols;
2725 if (state->ngtc == 0)
2727 /* Reading old version without tcoupl state data: set it */
2728 init_gtc_state(state,ir->opts.ngtc,0,ir->opts.nhchainlength);
2730 if (tpx.bTop && mtop)
2732 if (file_version < 57)
2734 if (mtop->moltype[0].ilist[F_DISRES].nr > 0)
2736 ir->eDisre = edrSimple;
2740 ir->eDisre = edrNone;
2743 set_disres_npair(mtop);
2747 if (tpx.bTop && mtop)
2749 gmx_mtop_finalize(mtop);
2752 if (file_version >= 57)
2756 env = getenv("GMX_NOCHARGEGROUPS");
2759 sscanf(env,"%d",&ienv);
2760 fprintf(stderr,"\nFound env.var. GMX_NOCHARGEGROUPS = %d\n",
2765 "Will make single atomic charge groups in non-solvent%s\n",
2766 ienv > 1 ? " and solvent" : "");
2767 gmx_mtop_make_atomic_charge_groups(mtop,ienv==1);
2769 fprintf(stderr,"\n");
2777 /************************************************************
2779 * The following routines are the exported ones
2781 ************************************************************/
2783 t_fileio *open_tpx(const char *fn,const char *mode)
2785 return gmx_fio_open(fn,mode);
2788 void close_tpx(t_fileio *fio)
2793 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
2794 int *file_version, int *file_generation)
2798 fio = open_tpx(fn,"r");
2799 do_tpxheader(fio,TRUE,tpx,TopOnlyOK,file_version,file_generation);
2803 void write_tpx_state(const char *fn,
2804 t_inputrec *ir,t_state *state,gmx_mtop_t *mtop)
2808 fio = open_tpx(fn,"w");
2809 do_tpx(fio,FALSE,ir,state,NULL,mtop,FALSE);
2813 void read_tpx_state(const char *fn,
2814 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop)
2818 fio = open_tpx(fn,"r");
2819 do_tpx(fio,TRUE,ir,state,f,mtop,FALSE);
2823 int read_tpx(const char *fn,
2824 t_inputrec *ir, matrix box,int *natoms,
2825 rvec *x,rvec *v,rvec *f,gmx_mtop_t *mtop)
2833 fio = open_tpx(fn,"r");
2834 ePBC = do_tpx(fio,TRUE,ir,&state,f,mtop,TRUE);
2836 *natoms = state.natoms;
2838 copy_mat(state.box,box);
2846 int read_tpx_top(const char *fn,
2847 t_inputrec *ir, matrix box,int *natoms,
2848 rvec *x,rvec *v,rvec *f,t_topology *top)
2854 ePBC = read_tpx(fn,ir,box,natoms,x,v,f,&mtop);
2856 *top = gmx_mtop_t_to_t_topology(&mtop);
2861 gmx_bool fn2bTPX(const char *file)
2863 switch (fn2ftp(file)) {
2873 gmx_bool read_tps_conf(const char *infile,char *title,t_topology *top,int *ePBC,
2874 rvec **x,rvec **v,matrix box,gmx_bool bMass)
2877 int natoms,i,version,generation;
2878 gmx_bool bTop,bXNULL=FALSE;
2880 t_topology *topconv;
2883 bTop = fn2bTPX(infile);
2886 read_tpxheader(infile,&header,TRUE,&version,&generation);
2888 snew(*x,header.natoms);
2890 snew(*v,header.natoms);
2892 *ePBC = read_tpx(infile,NULL,box,&natoms,
2893 (x==NULL) ? NULL : *x,(v==NULL) ? NULL : *v,NULL,mtop);
2894 *top = gmx_mtop_t_to_t_topology(mtop);
2896 strcpy(title,*top->name);
2897 tpx_make_chain_identifiers(&top->atoms,&top->mols);
2900 get_stx_coordnum(infile,&natoms);
2901 init_t_atoms(&top->atoms,natoms,(fn2ftp(infile) == efPDB));
2910 read_stx_conf(infile,title,&top->atoms,*x,(v==NULL) ? NULL : *v,ePBC,box);
2917 aps = gmx_atomprop_init();
2918 for(i=0; (i<natoms); i++)
2919 if (!gmx_atomprop_query(aps,epropMass,
2920 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2921 *top->atoms.atomname[i],
2922 &(top->atoms.atom[i].m))) {
2924 fprintf(debug,"Can not find mass for atom %s %d %s, setting to 1\n",
2925 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2926 top->atoms.resinfo[top->atoms.atom[i].resind].nr,
2927 *top->atoms.atomname[i]);
2929 gmx_atomprop_destroy(aps);
2931 top->idef.ntypes=-1;