1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
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 /* This number should be increased whenever the file format changes! */
67 static const int tpx_version = 73;
69 /* This number should only be increased when you edit the TOPOLOGY section
70 * of the tpx format. This way we can maintain forward compatibility too
71 * for all analysis tools and/or external programs that only need to
72 * know the atom/residue names, charges, and bond connectivity.
74 * It first appeared in tpx version 26, when I also moved the inputrecord
75 * to the end of the tpx file, so we can just skip it if we only
78 static const int tpx_generation = 23;
80 /* This number should be the most recent backwards incompatible version
81 * I.e., if this number is 9, we cannot read tpx version 9 with this code.
83 static const int tpx_incompatible_version = 9;
87 /* Struct used to maintain tpx compatibility when function types are added */
89 int fvnr; /* file version number in which the function type first appeared */
90 int ftype; /* function type */
94 *The entries should be ordered in:
95 * 1. ascending file version number
96 * 2. ascending function type number
98 /*static const t_ftupd ftupd[] = {
103 { 22, F_DISRESVIOL },
109 { 26, F_DIHRESVIOL },
110 { 30, F_CROSS_BOND_BONDS },
111 { 30, F_CROSS_BOND_ANGLES },
112 { 30, F_UREY_BRADLEY },
113 { 30, F_POLARIZATION }
117 *The entries should be ordered in:
118 * 1. ascending function type number
119 * 2. ascending file version number
121 static const t_ftupd ftupd[] = {
122 { 20, F_CUBICBONDS },
127 { 43, F_TABBONDSNC },
128 { 70, F_RESTRBONDS },
129 { 30, F_CROSS_BOND_BONDS },
130 { 30, F_CROSS_BOND_ANGLES },
131 { 30, F_UREY_BRADLEY },
132 { 34, F_QUARTIC_ANGLES },
142 { 72, F_NPSOLVATION },
144 { 41, F_LJC_PAIRS_NB },
147 { 32, F_COUL_RECIP },
149 { 30, F_POLARIZATION },
151 { 22, F_DISRESVIOL },
155 { 26, F_DIHRESVIOL },
160 { 46, F_ECONSERVED },
165 #define NFTUPD asize(ftupd)
167 /* Needed for backward compatibility */
170 static void _do_section(t_fileio *fio,int key,gmx_bool bRead,const char *src,
176 if (gmx_fio_getftp(fio) == efTPA) {
178 gmx_fio_write_string(fio,itemstr[key]);
179 bDbg = gmx_fio_getdebug(fio);
180 gmx_fio_setdebug(fio,FALSE);
181 gmx_fio_write_string(fio,comment_str[key]);
182 gmx_fio_setdebug(fio,bDbg);
185 if (gmx_fio_getdebug(fio))
186 fprintf(stderr,"Looking for section %s (%s, %d)",
187 itemstr[key],src,line);
190 gmx_fio_do_string(fio,buf);
191 } while ((gmx_strcasecmp(buf,itemstr[key]) != 0));
193 if (gmx_strcasecmp(buf,itemstr[key]) != 0)
194 gmx_fatal(FARGS,"\nCould not find section heading %s",itemstr[key]);
195 else if (gmx_fio_getdebug(fio))
196 fprintf(stderr," and found it\n");
201 #define do_section(fio,key,bRead) _do_section(fio,key,bRead,__FILE__,__LINE__)
203 /**************************************************************
205 * Now the higer level routines that do io of the structures and arrays
207 **************************************************************/
208 static void do_pullgrp(t_fileio *fio, t_pullgrp *pgrp, gmx_bool bRead,
214 gmx_fio_do_int(fio,pgrp->nat);
216 snew(pgrp->ind,pgrp->nat);
217 bDum=gmx_fio_ndo_int(fio,pgrp->ind,pgrp->nat);
218 gmx_fio_do_int(fio,pgrp->nweight);
220 snew(pgrp->weight,pgrp->nweight);
221 bDum=gmx_fio_ndo_real(fio,pgrp->weight,pgrp->nweight);
222 gmx_fio_do_int(fio,pgrp->pbcatom);
223 gmx_fio_do_rvec(fio,pgrp->vec);
224 gmx_fio_do_rvec(fio,pgrp->init);
225 gmx_fio_do_real(fio,pgrp->rate);
226 gmx_fio_do_real(fio,pgrp->k);
227 if (file_version >= 56) {
228 gmx_fio_do_real(fio,pgrp->kB);
234 static void do_pull(t_fileio *fio, t_pull *pull,gmx_bool bRead, int file_version)
238 gmx_fio_do_int(fio,pull->ngrp);
239 gmx_fio_do_int(fio,pull->eGeom);
240 gmx_fio_do_ivec(fio,pull->dim);
241 gmx_fio_do_real(fio,pull->cyl_r1);
242 gmx_fio_do_real(fio,pull->cyl_r0);
243 gmx_fio_do_real(fio,pull->constr_tol);
244 gmx_fio_do_int(fio,pull->nstxout);
245 gmx_fio_do_int(fio,pull->nstfout);
247 snew(pull->grp,pull->ngrp+1);
248 for(g=0; g<pull->ngrp+1; g++)
249 do_pullgrp(fio,&pull->grp[g],bRead,file_version);
252 static void do_inputrec(t_fileio *fio, t_inputrec *ir,gmx_bool bRead,
253 int file_version, real *fudgeQQ)
255 int i,j,k,*tmp,idum=0;
260 real zerotemptime,finish_t,init_temp,finish_temp;
262 if (file_version != tpx_version)
264 /* Give a warning about features that are not accessible */
265 fprintf(stderr,"Note: tpx file_version %d, software version %d\n",
266 file_version,tpx_version);
274 if (file_version == 0)
279 /* Basic inputrec stuff */
280 gmx_fio_do_int(fio,ir->eI);
281 if (file_version >= 62) {
282 gmx_fio_do_gmx_large_int(fio, ir->nsteps);
284 gmx_fio_do_int(fio,idum);
287 if(file_version > 25) {
288 if (file_version >= 62) {
289 gmx_fio_do_gmx_large_int(fio, ir->init_step);
291 gmx_fio_do_int(fio,idum);
292 ir->init_step = idum;
298 if(file_version >= 58)
299 gmx_fio_do_int(fio,ir->simulation_part);
301 ir->simulation_part=1;
303 if (file_version >= 67) {
304 gmx_fio_do_int(fio,ir->nstcalcenergy);
306 ir->nstcalcenergy = 1;
308 if (file_version < 53) {
309 /* The pbc info has been moved out of do_inputrec,
310 * since we always want it, also without reading the inputrec.
312 gmx_fio_do_int(fio,ir->ePBC);
313 if ((file_version <= 15) && (ir->ePBC == 2))
315 if (file_version >= 45) {
316 gmx_fio_do_int(fio,ir->bPeriodicMols);
320 ir->bPeriodicMols = TRUE;
322 ir->bPeriodicMols = FALSE;
326 gmx_fio_do_int(fio,ir->ns_type);
327 gmx_fio_do_int(fio,ir->nstlist);
328 gmx_fio_do_int(fio,ir->ndelta);
329 if (file_version < 41) {
330 gmx_fio_do_int(fio,idum);
331 gmx_fio_do_int(fio,idum);
333 if (file_version >= 45)
334 gmx_fio_do_real(fio,ir->rtpi);
337 gmx_fio_do_int(fio,ir->nstcomm);
338 if (file_version > 34)
339 gmx_fio_do_int(fio,ir->comm_mode);
340 else if (ir->nstcomm < 0)
341 ir->comm_mode = ecmANGULAR;
343 ir->comm_mode = ecmLINEAR;
344 ir->nstcomm = abs(ir->nstcomm);
346 if(file_version > 25)
347 gmx_fio_do_int(fio,ir->nstcheckpoint);
351 gmx_fio_do_int(fio,ir->nstcgsteep);
354 gmx_fio_do_int(fio,ir->nbfgscorr);
358 gmx_fio_do_int(fio,ir->nstlog);
359 gmx_fio_do_int(fio,ir->nstxout);
360 gmx_fio_do_int(fio,ir->nstvout);
361 gmx_fio_do_int(fio,ir->nstfout);
362 gmx_fio_do_int(fio,ir->nstenergy);
363 gmx_fio_do_int(fio,ir->nstxtcout);
364 if (file_version >= 59) {
365 gmx_fio_do_double(fio,ir->init_t);
366 gmx_fio_do_double(fio,ir->delta_t);
368 gmx_fio_do_real(fio,rdum);
370 gmx_fio_do_real(fio,rdum);
373 gmx_fio_do_real(fio,ir->xtcprec);
374 if (file_version < 19) {
375 gmx_fio_do_int(fio,idum);
376 gmx_fio_do_int(fio,idum);
378 if(file_version < 18)
379 gmx_fio_do_int(fio,idum);
380 gmx_fio_do_real(fio,ir->rlist);
381 if (file_version >= 67) {
382 gmx_fio_do_real(fio,ir->rlistlong);
384 gmx_fio_do_int(fio,ir->coulombtype);
385 if (file_version < 32 && ir->coulombtype == eelRF)
386 ir->coulombtype = eelRF_NEC;
387 gmx_fio_do_real(fio,ir->rcoulomb_switch);
388 gmx_fio_do_real(fio,ir->rcoulomb);
389 gmx_fio_do_int(fio,ir->vdwtype);
390 gmx_fio_do_real(fio,ir->rvdw_switch);
391 gmx_fio_do_real(fio,ir->rvdw);
392 if (file_version < 67) {
393 ir->rlistlong = max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb));
395 gmx_fio_do_int(fio,ir->eDispCorr);
396 gmx_fio_do_real(fio,ir->epsilon_r);
397 if (file_version >= 37) {
398 gmx_fio_do_real(fio,ir->epsilon_rf);
400 if (EEL_RF(ir->coulombtype)) {
401 ir->epsilon_rf = ir->epsilon_r;
404 ir->epsilon_rf = 1.0;
407 if (file_version >= 29)
408 gmx_fio_do_real(fio,ir->tabext);
412 if(file_version > 25) {
413 gmx_fio_do_int(fio,ir->gb_algorithm);
414 gmx_fio_do_int(fio,ir->nstgbradii);
415 gmx_fio_do_real(fio,ir->rgbradii);
416 gmx_fio_do_real(fio,ir->gb_saltconc);
417 gmx_fio_do_int(fio,ir->implicit_solvent);
419 ir->gb_algorithm=egbSTILL;
423 ir->implicit_solvent=eisNO;
427 gmx_fio_do_real(fio,ir->gb_epsilon_solvent);
428 gmx_fio_do_real(fio,ir->gb_obc_alpha);
429 gmx_fio_do_real(fio,ir->gb_obc_beta);
430 gmx_fio_do_real(fio,ir->gb_obc_gamma);
433 gmx_fio_do_real(fio,ir->gb_dielectric_offset);
434 gmx_fio_do_int(fio,ir->sa_algorithm);
438 ir->gb_dielectric_offset = 0.009;
439 ir->sa_algorithm = esaAPPROX;
441 gmx_fio_do_real(fio,ir->sa_surface_tension);
443 /* Override sa_surface_tension if it is not changed in the mpd-file */
444 if(ir->sa_surface_tension<0)
446 if(ir->gb_algorithm==egbSTILL)
448 ir->sa_surface_tension = 0.0049 * 100 * CAL2JOULE;
450 else if(ir->gb_algorithm==egbHCT || ir->gb_algorithm==egbOBC)
452 ir->sa_surface_tension = 0.0054 * 100 * CAL2JOULE;
459 /* Better use sensible values than insane (0.0) ones... */
460 ir->gb_epsilon_solvent = 80;
461 ir->gb_obc_alpha = 1.0;
462 ir->gb_obc_beta = 0.8;
463 ir->gb_obc_gamma = 4.85;
464 ir->sa_surface_tension = 2.092;
468 gmx_fio_do_int(fio,ir->nkx);
469 gmx_fio_do_int(fio,ir->nky);
470 gmx_fio_do_int(fio,ir->nkz);
471 gmx_fio_do_int(fio,ir->pme_order);
472 gmx_fio_do_real(fio,ir->ewald_rtol);
474 if (file_version >=24)
475 gmx_fio_do_int(fio,ir->ewald_geometry);
477 ir->ewald_geometry=eewg3D;
479 if (file_version <=17) {
480 ir->epsilon_surface=0;
481 if (file_version==17)
482 gmx_fio_do_int(fio,idum);
485 gmx_fio_do_real(fio,ir->epsilon_surface);
487 gmx_fio_do_gmx_bool(fio,ir->bOptFFT);
489 gmx_fio_do_gmx_bool(fio,ir->bContinuation);
490 gmx_fio_do_int(fio,ir->etc);
491 /* before version 18, ir->etc was a gmx_bool (ir->btc),
492 * but the values 0 and 1 still mean no and
493 * berendsen temperature coupling, respectively.
495 if (file_version >= 71)
497 gmx_fio_do_int(fio,ir->nsttcouple);
501 ir->nsttcouple = ir->nstcalcenergy;
503 if (file_version <= 15)
505 gmx_fio_do_int(fio,idum);
507 if (file_version <=17)
509 gmx_fio_do_int(fio,ir->epct);
510 if (file_version <= 15)
514 ir->epct = epctSURFACETENSION;
516 gmx_fio_do_int(fio,idum);
519 /* we have removed the NO alternative at the beginning */
523 ir->epct=epctISOTROPIC;
527 ir->epc=epcBERENDSEN;
532 gmx_fio_do_int(fio,ir->epc);
533 gmx_fio_do_int(fio,ir->epct);
535 if (file_version >= 71)
537 gmx_fio_do_int(fio,ir->nstpcouple);
541 ir->nstpcouple = ir->nstcalcenergy;
543 gmx_fio_do_real(fio,ir->tau_p);
544 if (file_version <= 15) {
545 gmx_fio_do_rvec(fio,vdum);
546 clear_mat(ir->ref_p);
548 ir->ref_p[i][i] = vdum[i];
550 gmx_fio_do_rvec(fio,ir->ref_p[XX]);
551 gmx_fio_do_rvec(fio,ir->ref_p[YY]);
552 gmx_fio_do_rvec(fio,ir->ref_p[ZZ]);
554 if (file_version <= 15) {
555 gmx_fio_do_rvec(fio,vdum);
556 clear_mat(ir->compress);
558 ir->compress[i][i] = vdum[i];
561 gmx_fio_do_rvec(fio,ir->compress[XX]);
562 gmx_fio_do_rvec(fio,ir->compress[YY]);
563 gmx_fio_do_rvec(fio,ir->compress[ZZ]);
565 if (file_version >= 47) {
566 gmx_fio_do_int(fio,ir->refcoord_scaling);
567 gmx_fio_do_rvec(fio,ir->posres_com);
568 gmx_fio_do_rvec(fio,ir->posres_comB);
570 ir->refcoord_scaling = erscNO;
571 clear_rvec(ir->posres_com);
572 clear_rvec(ir->posres_comB);
574 if(file_version > 25)
575 gmx_fio_do_int(fio,ir->andersen_seed);
579 if(file_version < 26) {
580 gmx_fio_do_gmx_bool(fio,bSimAnn);
581 gmx_fio_do_real(fio,zerotemptime);
584 if (file_version < 37)
585 gmx_fio_do_real(fio,rdum);
587 gmx_fio_do_real(fio,ir->shake_tol);
588 if (file_version < 54)
589 gmx_fio_do_real(fio,*fudgeQQ);
590 gmx_fio_do_int(fio,ir->efep);
591 if (file_version <= 14 && ir->efep > efepNO)
593 if (file_version >= 59) {
594 gmx_fio_do_double(fio, ir->init_lambda);
595 gmx_fio_do_double(fio, ir->delta_lambda);
597 gmx_fio_do_real(fio,rdum);
598 ir->init_lambda = rdum;
599 gmx_fio_do_real(fio,rdum);
600 ir->delta_lambda = rdum;
602 if (file_version >= 64) {
603 gmx_fio_do_int(fio,ir->n_flambda);
605 snew(ir->flambda,ir->n_flambda);
607 bDum=gmx_fio_ndo_double(fio,ir->flambda,ir->n_flambda);
612 if (file_version >= 13)
613 gmx_fio_do_real(fio,ir->sc_alpha);
616 if (file_version >= 38)
617 gmx_fio_do_int(fio,ir->sc_power);
620 if (file_version >= 15)
621 gmx_fio_do_real(fio,ir->sc_sigma);
626 if (file_version >= 71)
628 ir->sc_sigma_min = ir->sc_sigma;
632 ir->sc_sigma_min = 0;
635 if (file_version >= 64) {
636 gmx_fio_do_int(fio,ir->nstdhdl);
641 if (file_version >= 73)
643 gmx_fio_do_int(fio, ir->separate_dhdl_file);
644 gmx_fio_do_int(fio, ir->dhdl_derivatives);
648 ir->separate_dhdl_file = sepdhdlfileYES;
649 ir->dhdl_derivatives = dhdlderivativesYES;
652 if (file_version >= 71)
654 gmx_fio_do_int(fio,ir->dh_hist_size);
655 gmx_fio_do_double(fio,ir->dh_hist_spacing);
659 ir->dh_hist_size = 0;
660 ir->dh_hist_spacing = 0.1;
662 if (file_version >= 57) {
663 gmx_fio_do_int(fio,ir->eDisre);
665 gmx_fio_do_int(fio,ir->eDisreWeighting);
666 if (file_version < 22) {
667 if (ir->eDisreWeighting == 0)
668 ir->eDisreWeighting = edrwEqual;
670 ir->eDisreWeighting = edrwConservative;
672 gmx_fio_do_gmx_bool(fio,ir->bDisreMixed);
673 gmx_fio_do_real(fio,ir->dr_fc);
674 gmx_fio_do_real(fio,ir->dr_tau);
675 gmx_fio_do_int(fio,ir->nstdisreout);
676 if (file_version >= 22) {
677 gmx_fio_do_real(fio,ir->orires_fc);
678 gmx_fio_do_real(fio,ir->orires_tau);
679 gmx_fio_do_int(fio,ir->nstorireout);
685 if(file_version >= 26) {
686 gmx_fio_do_real(fio,ir->dihre_fc);
687 if (file_version < 56) {
688 gmx_fio_do_real(fio,rdum);
689 gmx_fio_do_int(fio,idum);
695 gmx_fio_do_real(fio,ir->em_stepsize);
696 gmx_fio_do_real(fio,ir->em_tol);
697 if (file_version >= 22)
698 gmx_fio_do_gmx_bool(fio,ir->bShakeSOR);
700 ir->bShakeSOR = TRUE;
701 if (file_version >= 11)
702 gmx_fio_do_int(fio,ir->niter);
705 fprintf(stderr,"Note: niter not in run input file, setting it to %d\n",
708 if (file_version >= 21)
709 gmx_fio_do_real(fio,ir->fc_stepsize);
712 gmx_fio_do_int(fio,ir->eConstrAlg);
713 gmx_fio_do_int(fio,ir->nProjOrder);
714 gmx_fio_do_real(fio,ir->LincsWarnAngle);
715 if (file_version <= 14)
716 gmx_fio_do_int(fio,idum);
717 if (file_version >=26)
718 gmx_fio_do_int(fio,ir->nLincsIter);
721 fprintf(stderr,"Note: nLincsIter not in run input file, setting it to %d\n",
724 if (file_version < 33)
725 gmx_fio_do_real(fio,bd_temp);
726 gmx_fio_do_real(fio,ir->bd_fric);
727 gmx_fio_do_int(fio,ir->ld_seed);
728 if (file_version >= 33) {
730 gmx_fio_do_rvec(fio,ir->deform[i]);
733 clear_rvec(ir->deform[i]);
735 if (file_version >= 14)
736 gmx_fio_do_real(fio,ir->cos_accel);
739 gmx_fio_do_int(fio,ir->userint1);
740 gmx_fio_do_int(fio,ir->userint2);
741 gmx_fio_do_int(fio,ir->userint3);
742 gmx_fio_do_int(fio,ir->userint4);
743 gmx_fio_do_real(fio,ir->userreal1);
744 gmx_fio_do_real(fio,ir->userreal2);
745 gmx_fio_do_real(fio,ir->userreal3);
746 gmx_fio_do_real(fio,ir->userreal4);
749 if (file_version >= 48) {
750 gmx_fio_do_int(fio,ir->ePull);
751 if (ir->ePull != epullNO) {
754 do_pull(fio, ir->pull,bRead,file_version);
761 gmx_fio_do_int(fio,ir->opts.ngtc);
762 if (file_version >= 69) {
763 gmx_fio_do_int(fio,ir->opts.nhchainlength);
765 ir->opts.nhchainlength = 1;
767 gmx_fio_do_int(fio,ir->opts.ngacc);
768 gmx_fio_do_int(fio,ir->opts.ngfrz);
769 gmx_fio_do_int(fio,ir->opts.ngener);
772 snew(ir->opts.nrdf, ir->opts.ngtc);
773 snew(ir->opts.ref_t, ir->opts.ngtc);
774 snew(ir->opts.annealing, ir->opts.ngtc);
775 snew(ir->opts.anneal_npoints, ir->opts.ngtc);
776 snew(ir->opts.anneal_time, ir->opts.ngtc);
777 snew(ir->opts.anneal_temp, ir->opts.ngtc);
778 snew(ir->opts.tau_t, ir->opts.ngtc);
779 snew(ir->opts.nFreeze,ir->opts.ngfrz);
780 snew(ir->opts.acc, ir->opts.ngacc);
781 snew(ir->opts.egp_flags,ir->opts.ngener*ir->opts.ngener);
783 if (ir->opts.ngtc > 0) {
784 if (bRead && file_version<13) {
785 snew(tmp,ir->opts.ngtc);
786 bDum=gmx_fio_ndo_int(fio,tmp, ir->opts.ngtc);
787 for(i=0; i<ir->opts.ngtc; i++)
788 ir->opts.nrdf[i] = tmp[i];
791 bDum=gmx_fio_ndo_real(fio,ir->opts.nrdf, ir->opts.ngtc);
793 bDum=gmx_fio_ndo_real(fio,ir->opts.ref_t,ir->opts.ngtc);
794 bDum=gmx_fio_ndo_real(fio,ir->opts.tau_t,ir->opts.ngtc);
795 if (file_version<33 && ir->eI==eiBD) {
796 for(i=0; i<ir->opts.ngtc; i++)
797 ir->opts.tau_t[i] = bd_temp;
800 if (ir->opts.ngfrz > 0)
801 bDum=gmx_fio_ndo_ivec(fio,ir->opts.nFreeze,ir->opts.ngfrz);
802 if (ir->opts.ngacc > 0)
803 gmx_fio_ndo_rvec(fio,ir->opts.acc,ir->opts.ngacc);
804 if (file_version >= 12)
805 bDum=gmx_fio_ndo_int(fio,ir->opts.egp_flags,
806 ir->opts.ngener*ir->opts.ngener);
808 if(bRead && file_version < 26) {
809 for(i=0;i<ir->opts.ngtc;i++) {
811 ir->opts.annealing[i] = eannSINGLE;
812 ir->opts.anneal_npoints[i] = 2;
813 snew(ir->opts.anneal_time[i],2);
814 snew(ir->opts.anneal_temp[i],2);
815 /* calculate the starting/ending temperatures from reft, zerotemptime, and nsteps */
816 finish_t = ir->init_t + ir->nsteps * ir->delta_t;
817 init_temp = ir->opts.ref_t[i]*(1-ir->init_t/zerotemptime);
818 finish_temp = ir->opts.ref_t[i]*(1-finish_t/zerotemptime);
819 ir->opts.anneal_time[i][0] = ir->init_t;
820 ir->opts.anneal_time[i][1] = finish_t;
821 ir->opts.anneal_temp[i][0] = init_temp;
822 ir->opts.anneal_temp[i][1] = finish_temp;
824 ir->opts.annealing[i] = eannNO;
825 ir->opts.anneal_npoints[i] = 0;
829 /* file version 26 or later */
830 /* First read the lists with annealing and npoints for each group */
831 bDum=gmx_fio_ndo_int(fio,ir->opts.annealing,ir->opts.ngtc);
832 bDum=gmx_fio_ndo_int(fio,ir->opts.anneal_npoints,ir->opts.ngtc);
833 for(j=0;j<(ir->opts.ngtc);j++) {
834 k=ir->opts.anneal_npoints[j];
836 snew(ir->opts.anneal_time[j],k);
837 snew(ir->opts.anneal_temp[j],k);
839 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_time[j],k);
840 bDum=gmx_fio_ndo_real(fio,ir->opts.anneal_temp[j],k);
844 if (file_version >= 45) {
845 gmx_fio_do_int(fio,ir->nwall);
846 gmx_fio_do_int(fio,ir->wall_type);
847 if (file_version >= 50)
848 gmx_fio_do_real(fio,ir->wall_r_linpot);
850 ir->wall_r_linpot = -1;
851 gmx_fio_do_int(fio,ir->wall_atomtype[0]);
852 gmx_fio_do_int(fio,ir->wall_atomtype[1]);
853 gmx_fio_do_real(fio,ir->wall_density[0]);
854 gmx_fio_do_real(fio,ir->wall_density[1]);
855 gmx_fio_do_real(fio,ir->wall_ewald_zfac);
859 ir->wall_atomtype[0] = -1;
860 ir->wall_atomtype[1] = -1;
861 ir->wall_density[0] = 0;
862 ir->wall_density[1] = 0;
863 ir->wall_ewald_zfac = 3;
865 /* Cosine stuff for electric fields */
866 for(j=0; (j<DIM); j++) {
867 gmx_fio_do_int(fio,ir->ex[j].n);
868 gmx_fio_do_int(fio,ir->et[j].n);
870 snew(ir->ex[j].a, ir->ex[j].n);
871 snew(ir->ex[j].phi,ir->ex[j].n);
872 snew(ir->et[j].a, ir->et[j].n);
873 snew(ir->et[j].phi,ir->et[j].n);
875 bDum=gmx_fio_ndo_real(fio,ir->ex[j].a, ir->ex[j].n);
876 bDum=gmx_fio_ndo_real(fio,ir->ex[j].phi,ir->ex[j].n);
877 bDum=gmx_fio_ndo_real(fio,ir->et[j].a, ir->et[j].n);
878 bDum=gmx_fio_ndo_real(fio,ir->et[j].phi,ir->et[j].n);
882 if(file_version>=39){
883 gmx_fio_do_gmx_bool(fio,ir->bQMMM);
884 gmx_fio_do_int(fio,ir->QMMMscheme);
885 gmx_fio_do_real(fio,ir->scalefactor);
886 gmx_fio_do_int(fio,ir->opts.ngQM);
888 snew(ir->opts.QMmethod, ir->opts.ngQM);
889 snew(ir->opts.QMbasis, ir->opts.ngQM);
890 snew(ir->opts.QMcharge, ir->opts.ngQM);
891 snew(ir->opts.QMmult, ir->opts.ngQM);
892 snew(ir->opts.bSH, ir->opts.ngQM);
893 snew(ir->opts.CASorbitals, ir->opts.ngQM);
894 snew(ir->opts.CASelectrons,ir->opts.ngQM);
895 snew(ir->opts.SAon, ir->opts.ngQM);
896 snew(ir->opts.SAoff, ir->opts.ngQM);
897 snew(ir->opts.SAsteps, ir->opts.ngQM);
898 snew(ir->opts.bOPT, ir->opts.ngQM);
899 snew(ir->opts.bTS, ir->opts.ngQM);
901 if (ir->opts.ngQM > 0) {
902 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmethod,ir->opts.ngQM);
903 bDum=gmx_fio_ndo_int(fio,ir->opts.QMbasis,ir->opts.ngQM);
904 bDum=gmx_fio_ndo_int(fio,ir->opts.QMcharge,ir->opts.ngQM);
905 bDum=gmx_fio_ndo_int(fio,ir->opts.QMmult,ir->opts.ngQM);
906 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bSH,ir->opts.ngQM);
907 bDum=gmx_fio_ndo_int(fio,ir->opts.CASorbitals,ir->opts.ngQM);
908 bDum=gmx_fio_ndo_int(fio,ir->opts.CASelectrons,ir->opts.ngQM);
909 bDum=gmx_fio_ndo_real(fio,ir->opts.SAon,ir->opts.ngQM);
910 bDum=gmx_fio_ndo_real(fio,ir->opts.SAoff,ir->opts.ngQM);
911 bDum=gmx_fio_ndo_int(fio,ir->opts.SAsteps,ir->opts.ngQM);
912 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bOPT,ir->opts.ngQM);
913 bDum=gmx_fio_ndo_gmx_bool(fio,ir->opts.bTS,ir->opts.ngQM);
915 /* end of QMMM stuff */
920 static void do_harm(t_fileio *fio, t_iparams *iparams,gmx_bool bRead)
922 gmx_fio_do_real(fio,iparams->harmonic.rA);
923 gmx_fio_do_real(fio,iparams->harmonic.krA);
924 gmx_fio_do_real(fio,iparams->harmonic.rB);
925 gmx_fio_do_real(fio,iparams->harmonic.krB);
928 void do_iparams(t_fileio *fio, t_functype ftype,t_iparams *iparams,
929 gmx_bool bRead, int file_version)
936 gmx_fio_set_comment(fio, interaction_function[ftype].name);
944 do_harm(fio, iparams,bRead);
945 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && bRead) {
946 /* Correct incorrect storage of parameters */
947 iparams->pdihs.phiB = iparams->pdihs.phiA;
948 iparams->pdihs.cpB = iparams->pdihs.cpA;
952 gmx_fio_do_real(fio,iparams->fene.bm);
953 gmx_fio_do_real(fio,iparams->fene.kb);
956 gmx_fio_do_real(fio,iparams->restraint.lowA);
957 gmx_fio_do_real(fio,iparams->restraint.up1A);
958 gmx_fio_do_real(fio,iparams->restraint.up2A);
959 gmx_fio_do_real(fio,iparams->restraint.kA);
960 gmx_fio_do_real(fio,iparams->restraint.lowB);
961 gmx_fio_do_real(fio,iparams->restraint.up1B);
962 gmx_fio_do_real(fio,iparams->restraint.up2B);
963 gmx_fio_do_real(fio,iparams->restraint.kB);
969 gmx_fio_do_real(fio,iparams->tab.kA);
970 gmx_fio_do_int(fio,iparams->tab.table);
971 gmx_fio_do_real(fio,iparams->tab.kB);
973 case F_CROSS_BOND_BONDS:
974 gmx_fio_do_real(fio,iparams->cross_bb.r1e);
975 gmx_fio_do_real(fio,iparams->cross_bb.r2e);
976 gmx_fio_do_real(fio,iparams->cross_bb.krr);
978 case F_CROSS_BOND_ANGLES:
979 gmx_fio_do_real(fio,iparams->cross_ba.r1e);
980 gmx_fio_do_real(fio,iparams->cross_ba.r2e);
981 gmx_fio_do_real(fio,iparams->cross_ba.r3e);
982 gmx_fio_do_real(fio,iparams->cross_ba.krt);
985 gmx_fio_do_real(fio,iparams->u_b.theta);
986 gmx_fio_do_real(fio,iparams->u_b.ktheta);
987 gmx_fio_do_real(fio,iparams->u_b.r13);
988 gmx_fio_do_real(fio,iparams->u_b.kUB);
990 case F_QUARTIC_ANGLES:
991 gmx_fio_do_real(fio,iparams->qangle.theta);
992 bDum=gmx_fio_ndo_real(fio,iparams->qangle.c,5);
995 gmx_fio_do_real(fio,iparams->bham.a);
996 gmx_fio_do_real(fio,iparams->bham.b);
997 gmx_fio_do_real(fio,iparams->bham.c);
1000 gmx_fio_do_real(fio,iparams->morse.b0);
1001 gmx_fio_do_real(fio,iparams->morse.cb);
1002 gmx_fio_do_real(fio,iparams->morse.beta);
1005 gmx_fio_do_real(fio,iparams->cubic.b0);
1006 gmx_fio_do_real(fio,iparams->cubic.kb);
1007 gmx_fio_do_real(fio,iparams->cubic.kcub);
1011 case F_POLARIZATION:
1012 gmx_fio_do_real(fio,iparams->polarize.alpha);
1015 if (file_version < 31)
1016 gmx_fatal(FARGS,"Old tpr files with water_polarization not supported. Make a new.");
1017 gmx_fio_do_real(fio,iparams->wpol.al_x);
1018 gmx_fio_do_real(fio,iparams->wpol.al_y);
1019 gmx_fio_do_real(fio,iparams->wpol.al_z);
1020 gmx_fio_do_real(fio,iparams->wpol.rOH);
1021 gmx_fio_do_real(fio,iparams->wpol.rHH);
1022 gmx_fio_do_real(fio,iparams->wpol.rOD);
1025 gmx_fio_do_real(fio,iparams->thole.a);
1026 gmx_fio_do_real(fio,iparams->thole.alpha1);
1027 gmx_fio_do_real(fio,iparams->thole.alpha2);
1028 gmx_fio_do_real(fio,iparams->thole.rfac);
1031 gmx_fio_do_real(fio,iparams->lj.c6);
1032 gmx_fio_do_real(fio,iparams->lj.c12);
1035 gmx_fio_do_real(fio,iparams->lj14.c6A);
1036 gmx_fio_do_real(fio,iparams->lj14.c12A);
1037 gmx_fio_do_real(fio,iparams->lj14.c6B);
1038 gmx_fio_do_real(fio,iparams->lj14.c12B);
1041 gmx_fio_do_real(fio,iparams->ljc14.fqq);
1042 gmx_fio_do_real(fio,iparams->ljc14.qi);
1043 gmx_fio_do_real(fio,iparams->ljc14.qj);
1044 gmx_fio_do_real(fio,iparams->ljc14.c6);
1045 gmx_fio_do_real(fio,iparams->ljc14.c12);
1047 case F_LJC_PAIRS_NB:
1048 gmx_fio_do_real(fio,iparams->ljcnb.qi);
1049 gmx_fio_do_real(fio,iparams->ljcnb.qj);
1050 gmx_fio_do_real(fio,iparams->ljcnb.c6);
1051 gmx_fio_do_real(fio,iparams->ljcnb.c12);
1057 gmx_fio_do_real(fio,iparams->pdihs.phiA);
1058 gmx_fio_do_real(fio,iparams->pdihs.cpA);
1059 if ((ftype == F_ANGRES || ftype == F_ANGRESZ) && file_version < 42) {
1060 /* Read the incorrectly stored multiplicity */
1061 gmx_fio_do_real(fio,iparams->harmonic.rB);
1062 gmx_fio_do_real(fio,iparams->harmonic.krB);
1063 iparams->pdihs.phiB = iparams->pdihs.phiA;
1064 iparams->pdihs.cpB = iparams->pdihs.cpA;
1066 gmx_fio_do_real(fio,iparams->pdihs.phiB);
1067 gmx_fio_do_real(fio,iparams->pdihs.cpB);
1068 gmx_fio_do_int(fio,iparams->pdihs.mult);
1072 gmx_fio_do_int(fio,iparams->disres.label);
1073 gmx_fio_do_int(fio,iparams->disres.type);
1074 gmx_fio_do_real(fio,iparams->disres.low);
1075 gmx_fio_do_real(fio,iparams->disres.up1);
1076 gmx_fio_do_real(fio,iparams->disres.up2);
1077 gmx_fio_do_real(fio,iparams->disres.kfac);
1080 gmx_fio_do_int(fio,iparams->orires.ex);
1081 gmx_fio_do_int(fio,iparams->orires.label);
1082 gmx_fio_do_int(fio,iparams->orires.power);
1083 gmx_fio_do_real(fio,iparams->orires.c);
1084 gmx_fio_do_real(fio,iparams->orires.obs);
1085 gmx_fio_do_real(fio,iparams->orires.kfac);
1088 gmx_fio_do_int(fio,iparams->dihres.power);
1089 gmx_fio_do_int(fio,iparams->dihres.label);
1090 gmx_fio_do_real(fio,iparams->dihres.phi);
1091 gmx_fio_do_real(fio,iparams->dihres.dphi);
1092 gmx_fio_do_real(fio,iparams->dihres.kfac);
1095 gmx_fio_do_rvec(fio,iparams->posres.pos0A);
1096 gmx_fio_do_rvec(fio,iparams->posres.fcA);
1097 if (bRead && file_version < 27) {
1098 copy_rvec(iparams->posres.pos0A,iparams->posres.pos0B);
1099 copy_rvec(iparams->posres.fcA,iparams->posres.fcB);
1101 gmx_fio_do_rvec(fio,iparams->posres.pos0B);
1102 gmx_fio_do_rvec(fio,iparams->posres.fcB);
1106 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA,NR_RBDIHS);
1107 if(file_version>=25)
1108 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB,NR_RBDIHS);
1111 /* Fourier dihedrals are internally represented
1112 * as Ryckaert-Bellemans since those are faster to compute.
1114 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcA, NR_RBDIHS);
1115 bDum=gmx_fio_ndo_real(fio,iparams->rbdihs.rbcB, NR_RBDIHS);
1119 gmx_fio_do_real(fio,iparams->constr.dA);
1120 gmx_fio_do_real(fio,iparams->constr.dB);
1123 gmx_fio_do_real(fio,iparams->settle.doh);
1124 gmx_fio_do_real(fio,iparams->settle.dhh);
1127 gmx_fio_do_real(fio,iparams->vsite.a);
1132 gmx_fio_do_real(fio,iparams->vsite.a);
1133 gmx_fio_do_real(fio,iparams->vsite.b);
1138 gmx_fio_do_real(fio,iparams->vsite.a);
1139 gmx_fio_do_real(fio,iparams->vsite.b);
1140 gmx_fio_do_real(fio,iparams->vsite.c);
1143 gmx_fio_do_int(fio,iparams->vsiten.n);
1144 gmx_fio_do_real(fio,iparams->vsiten.a);
1149 /* We got rid of some parameters in version 68 */
1150 if(bRead && file_version<68)
1152 gmx_fio_do_real(fio,rdum);
1153 gmx_fio_do_real(fio,rdum);
1154 gmx_fio_do_real(fio,rdum);
1155 gmx_fio_do_real(fio,rdum);
1157 gmx_fio_do_real(fio,iparams->gb.sar);
1158 gmx_fio_do_real(fio,iparams->gb.st);
1159 gmx_fio_do_real(fio,iparams->gb.pi);
1160 gmx_fio_do_real(fio,iparams->gb.gbr);
1161 gmx_fio_do_real(fio,iparams->gb.bmlt);
1164 gmx_fio_do_int(fio,iparams->cmap.cmapA);
1165 gmx_fio_do_int(fio,iparams->cmap.cmapB);
1168 gmx_fatal(FARGS,"unknown function type %d (%s) in %s line %d",
1170 ftype,interaction_function[ftype].name,__FILE__,__LINE__);
1173 gmx_fio_unset_comment(fio);
1176 static void do_ilist(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,int file_version,
1183 gmx_fio_set_comment(fio, interaction_function[ftype].name);
1185 if (file_version < 44) {
1186 for(i=0; i<MAXNODES; i++)
1187 gmx_fio_do_int(fio,idum);
1189 gmx_fio_do_int(fio,ilist->nr);
1191 snew(ilist->iatoms,ilist->nr);
1192 bDum=gmx_fio_ndo_int(fio,ilist->iatoms,ilist->nr);
1194 gmx_fio_unset_comment(fio);
1197 static void do_ffparams(t_fileio *fio, gmx_ffparams_t *ffparams,
1198 gmx_bool bRead, int file_version)
1204 gmx_fio_do_int(fio,ffparams->atnr);
1205 if (file_version < 57) {
1206 gmx_fio_do_int(fio,idum);
1208 gmx_fio_do_int(fio,ffparams->ntypes);
1210 fprintf(debug,"ffparams->atnr = %d, ntypes = %d\n",
1211 ffparams->atnr,ffparams->ntypes);
1213 snew(ffparams->functype,ffparams->ntypes);
1214 snew(ffparams->iparams,ffparams->ntypes);
1216 /* Read/write all the function types */
1217 bDum=gmx_fio_ndo_int(fio,ffparams->functype,ffparams->ntypes);
1219 pr_ivec(debug,0,"functype",ffparams->functype,ffparams->ntypes,TRUE);
1221 if (file_version >= 66) {
1222 gmx_fio_do_double(fio,ffparams->reppow);
1224 ffparams->reppow = 12.0;
1227 if (file_version >= 57) {
1228 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1231 /* Check whether all these function types are supported by the code.
1232 * In practice the code is backwards compatible, which means that the
1233 * numbering may have to be altered from old numbering to new numbering
1235 for (i=0; (i<ffparams->ntypes); i++) {
1237 /* Loop over file versions */
1238 for (k=0; (k<NFTUPD); k++)
1239 /* Compare the read file_version to the update table */
1240 if ((file_version < ftupd[k].fvnr) &&
1241 (ffparams->functype[i] >= ftupd[k].ftype)) {
1242 ffparams->functype[i] += 1;
1244 fprintf(debug,"Incrementing function type %d to %d (due to %s)\n",
1245 i,ffparams->functype[i],
1246 interaction_function[ftupd[k].ftype].longname);
1251 do_iparams(fio, ffparams->functype[i],&ffparams->iparams[i],bRead,
1254 pr_iparams(debug,ffparams->functype[i],&ffparams->iparams[i]);
1258 static void do_ilists(t_fileio *fio, t_ilist *ilist,gmx_bool bRead,
1261 int i,j,renum[F_NRE];
1262 gmx_bool bDum=TRUE,bClear;
1265 for(j=0; (j<F_NRE); j++) {
1268 for (k=0; k<NFTUPD; k++)
1269 if ((file_version < ftupd[k].fvnr) && (j == ftupd[k].ftype))
1273 ilist[j].iatoms = NULL;
1275 do_ilist(fio, &ilist[j],bRead,file_version,j);
1278 if (bRead && gmx_debug_at)
1279 pr_ilist(debug,0,interaction_function[j].longname,
1280 functype,&ilist[j],TRUE);
1285 static void do_idef(t_fileio *fio, gmx_ffparams_t *ffparams,gmx_moltype_t *molt,
1286 gmx_bool bRead, int file_version)
1288 do_ffparams(fio, ffparams,bRead,file_version);
1290 if (file_version >= 54) {
1291 gmx_fio_do_real(fio,ffparams->fudgeQQ);
1294 do_ilists(fio, molt->ilist,bRead,file_version);
1297 static void do_block(t_fileio *fio, t_block *block,gmx_bool bRead,int file_version)
1299 int i,idum,dum_nra,*dum_a;
1302 if (file_version < 44)
1303 for(i=0; i<MAXNODES; i++)
1304 gmx_fio_do_int(fio,idum);
1305 gmx_fio_do_int(fio,block->nr);
1306 if (file_version < 51)
1307 gmx_fio_do_int(fio,dum_nra);
1309 block->nalloc_index = block->nr+1;
1310 snew(block->index,block->nalloc_index);
1312 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1314 if (file_version < 51 && dum_nra > 0) {
1315 snew(dum_a,dum_nra);
1316 bDum=gmx_fio_ndo_int(fio,dum_a,dum_nra);
1321 static void do_blocka(t_fileio *fio, t_blocka *block,gmx_bool bRead,
1327 if (file_version < 44)
1328 for(i=0; i<MAXNODES; i++)
1329 gmx_fio_do_int(fio,idum);
1330 gmx_fio_do_int(fio,block->nr);
1331 gmx_fio_do_int(fio,block->nra);
1333 block->nalloc_index = block->nr+1;
1334 snew(block->index,block->nalloc_index);
1335 block->nalloc_a = block->nra;
1336 snew(block->a,block->nalloc_a);
1338 bDum=gmx_fio_ndo_int(fio,block->index,block->nr+1);
1339 bDum=gmx_fio_ndo_int(fio,block->a,block->nra);
1342 static void do_atom(t_fileio *fio, t_atom *atom,int ngrp,gmx_bool bRead,
1343 int file_version, gmx_groups_t *groups,int atnr)
1347 gmx_fio_do_real(fio,atom->m);
1348 gmx_fio_do_real(fio,atom->q);
1349 gmx_fio_do_real(fio,atom->mB);
1350 gmx_fio_do_real(fio,atom->qB);
1351 gmx_fio_do_ushort(fio, atom->type);
1352 gmx_fio_do_ushort(fio, atom->typeB);
1353 gmx_fio_do_int(fio,atom->ptype);
1354 gmx_fio_do_int(fio,atom->resind);
1355 if (file_version >= 52)
1356 gmx_fio_do_int(fio,atom->atomnumber);
1358 atom->atomnumber = NOTSET;
1359 if (file_version < 23)
1361 else if (file_version < 39)
1366 if (file_version < 57) {
1367 unsigned char uchar[egcNR];
1368 gmx_fio_ndo_uchar(fio,uchar,myngrp);
1369 for(i=myngrp; (i<ngrp); i++) {
1372 /* Copy the old data format to the groups struct */
1373 for(i=0; i<ngrp; i++) {
1374 groups->grpnr[i][atnr] = uchar[i];
1379 static void do_grps(t_fileio *fio, int ngrp,t_grps grps[],gmx_bool bRead,
1385 if (file_version < 23)
1387 else if (file_version < 39)
1392 for(j=0; (j<ngrp); j++) {
1394 gmx_fio_do_int(fio,grps[j].nr);
1396 snew(grps[j].nm_ind,grps[j].nr);
1397 bDum=gmx_fio_ndo_int(fio,grps[j].nm_ind,grps[j].nr);
1401 snew(grps[j].nm_ind,grps[j].nr);
1406 static void do_symstr(t_fileio *fio, char ***nm,gmx_bool bRead,t_symtab *symtab)
1411 gmx_fio_do_int(fio,ls);
1412 *nm = get_symtab_handle(symtab,ls);
1415 ls = lookup_symtab(symtab,*nm);
1416 gmx_fio_do_int(fio,ls);
1420 static void do_strstr(t_fileio *fio, int nstr,char ***nm,gmx_bool bRead,
1425 for (j=0; (j<nstr); j++)
1426 do_symstr(fio, &(nm[j]),bRead,symtab);
1429 static void do_resinfo(t_fileio *fio, int n,t_resinfo *ri,gmx_bool bRead,
1430 t_symtab *symtab, int file_version)
1434 for (j=0; (j<n); j++) {
1435 do_symstr(fio, &(ri[j].name),bRead,symtab);
1436 if (file_version >= 63) {
1437 gmx_fio_do_int(fio,ri[j].nr);
1438 gmx_fio_do_uchar(fio, ri[j].ic);
1446 static void do_atoms(t_fileio *fio, t_atoms *atoms,gmx_bool bRead,t_symtab *symtab,
1448 gmx_groups_t *groups)
1452 gmx_fio_do_int(fio,atoms->nr);
1453 gmx_fio_do_int(fio,atoms->nres);
1454 if (file_version < 57) {
1455 gmx_fio_do_int(fio,groups->ngrpname);
1456 for(i=0; i<egcNR; i++) {
1457 groups->ngrpnr[i] = atoms->nr;
1458 snew(groups->grpnr[i],groups->ngrpnr[i]);
1462 snew(atoms->atom,atoms->nr);
1463 snew(atoms->atomname,atoms->nr);
1464 snew(atoms->atomtype,atoms->nr);
1465 snew(atoms->atomtypeB,atoms->nr);
1466 snew(atoms->resinfo,atoms->nres);
1467 if (file_version < 57) {
1468 snew(groups->grpname,groups->ngrpname);
1470 atoms->pdbinfo = NULL;
1472 for(i=0; (i<atoms->nr); i++) {
1473 do_atom(fio, &atoms->atom[i],egcNR,bRead, file_version,groups,i);
1475 do_strstr(fio, atoms->nr,atoms->atomname,bRead,symtab);
1476 if (bRead && (file_version <= 20)) {
1477 for(i=0; i<atoms->nr; i++) {
1478 atoms->atomtype[i] = put_symtab(symtab,"?");
1479 atoms->atomtypeB[i] = put_symtab(symtab,"?");
1482 do_strstr(fio, atoms->nr,atoms->atomtype,bRead,symtab);
1483 do_strstr(fio, atoms->nr,atoms->atomtypeB,bRead,symtab);
1485 do_resinfo(fio, atoms->nres,atoms->resinfo,bRead,symtab,file_version);
1487 if (file_version < 57) {
1488 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1490 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1494 static void do_groups(t_fileio *fio, gmx_groups_t *groups,
1495 gmx_bool bRead,t_symtab *symtab,
1501 do_grps(fio, egcNR,groups->grps,bRead,file_version);
1502 gmx_fio_do_int(fio,groups->ngrpname);
1504 snew(groups->grpname,groups->ngrpname);
1506 do_strstr(fio, groups->ngrpname,groups->grpname,bRead,symtab);
1507 for(g=0; g<egcNR; g++) {
1508 gmx_fio_do_int(fio,groups->ngrpnr[g]);
1509 if (groups->ngrpnr[g] == 0) {
1511 groups->grpnr[g] = NULL;
1515 snew(groups->grpnr[g],groups->ngrpnr[g]);
1517 bDum=gmx_fio_ndo_uchar(fio, groups->grpnr[g],groups->ngrpnr[g]);
1522 static void do_atomtypes(t_fileio *fio, t_atomtypes *atomtypes,gmx_bool bRead,
1523 t_symtab *symtab,int file_version)
1526 gmx_bool bDum = TRUE;
1528 if (file_version > 25) {
1529 gmx_fio_do_int(fio,atomtypes->nr);
1532 snew(atomtypes->radius,j);
1533 snew(atomtypes->vol,j);
1534 snew(atomtypes->surftens,j);
1535 snew(atomtypes->atomnumber,j);
1536 snew(atomtypes->gb_radius,j);
1537 snew(atomtypes->S_hct,j);
1539 bDum=gmx_fio_ndo_real(fio,atomtypes->radius,j);
1540 bDum=gmx_fio_ndo_real(fio,atomtypes->vol,j);
1541 bDum=gmx_fio_ndo_real(fio,atomtypes->surftens,j);
1542 if(file_version >= 40)
1544 bDum=gmx_fio_ndo_int(fio,atomtypes->atomnumber,j);
1546 if(file_version >= 60)
1548 bDum=gmx_fio_ndo_real(fio,atomtypes->gb_radius,j);
1549 bDum=gmx_fio_ndo_real(fio,atomtypes->S_hct,j);
1552 /* File versions prior to 26 cannot do GBSA,
1553 * so they dont use this structure
1556 atomtypes->radius = NULL;
1557 atomtypes->vol = NULL;
1558 atomtypes->surftens = NULL;
1559 atomtypes->atomnumber = NULL;
1560 atomtypes->gb_radius = NULL;
1561 atomtypes->S_hct = NULL;
1565 static void do_symtab(t_fileio *fio, t_symtab *symtab,gmx_bool bRead)
1571 gmx_fio_do_int(fio,symtab->nr);
1574 snew(symtab->symbuf,1);
1575 symbuf = symtab->symbuf;
1576 symbuf->bufsize = nr;
1577 snew(symbuf->buf,nr);
1578 for (i=0; (i<nr); i++) {
1579 gmx_fio_do_string(fio,buf);
1580 symbuf->buf[i]=strdup(buf);
1584 symbuf = symtab->symbuf;
1585 while (symbuf!=NULL) {
1586 for (i=0; (i<symbuf->bufsize) && (i<nr); i++)
1587 gmx_fio_do_string(fio,symbuf->buf[i]);
1589 symbuf=symbuf->next;
1592 gmx_fatal(FARGS,"nr of symtab strings left: %d",nr);
1596 static void do_cmap(t_fileio *fio, gmx_cmap_t *cmap_grid, gmx_bool bRead)
1598 int i,j,ngrid,gs,nelem;
1600 gmx_fio_do_int(fio,cmap_grid->ngrid);
1601 gmx_fio_do_int(fio,cmap_grid->grid_spacing);
1603 ngrid = cmap_grid->ngrid;
1604 gs = cmap_grid->grid_spacing;
1609 snew(cmap_grid->cmapdata,ngrid);
1611 for(i=0;i<cmap_grid->ngrid;i++)
1613 snew(cmap_grid->cmapdata[i].cmap,4*nelem);
1617 for(i=0;i<cmap_grid->ngrid;i++)
1619 for(j=0;j<nelem;j++)
1621 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4]);
1622 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+1]);
1623 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+2]);
1624 gmx_fio_do_real(fio,cmap_grid->cmapdata[i].cmap[j*4+3]);
1630 void tpx_make_chain_identifiers(t_atoms *atoms,t_block *mols)
1636 /* We always assign a new chain number, but save the chain id characters
1637 * for larger molecules.
1639 #define CHAIN_MIN_ATOMS 15
1643 for(m=0; m<mols->nr; m++)
1646 a1=mols->index[m+1];
1647 if ((a1-a0 >= CHAIN_MIN_ATOMS) && (chainid <= 'Z'))
1656 for(a=a0; a<a1; a++)
1658 atoms->resinfo[atoms->atom[a].resind].chainnum = chainnum;
1659 atoms->resinfo[atoms->atom[a].resind].chainid = c;
1664 /* Blank out the chain id if there was only one chain */
1667 for(r=0; r<atoms->nres; r++)
1669 atoms->resinfo[r].chainid = ' ';
1674 static void do_moltype(t_fileio *fio, gmx_moltype_t *molt,gmx_bool bRead,
1675 t_symtab *symtab, int file_version,
1676 gmx_groups_t *groups)
1680 if (file_version >= 57) {
1681 do_symstr(fio, &(molt->name),bRead,symtab);
1684 do_atoms(fio, &molt->atoms, bRead, symtab, file_version, groups);
1686 if (bRead && gmx_debug_at) {
1687 pr_atoms(debug,0,"atoms",&molt->atoms,TRUE);
1690 if (file_version >= 57) {
1691 do_ilists(fio, molt->ilist,bRead,file_version);
1693 do_block(fio, &molt->cgs,bRead,file_version);
1694 if (bRead && gmx_debug_at) {
1695 pr_block(debug,0,"cgs",&molt->cgs,TRUE);
1699 /* This used to be in the atoms struct */
1700 do_blocka(fio, &molt->excls, bRead, file_version);
1703 static void do_molblock(t_fileio *fio, gmx_molblock_t *molb,gmx_bool bRead,
1708 gmx_fio_do_int(fio,molb->type);
1709 gmx_fio_do_int(fio,molb->nmol);
1710 gmx_fio_do_int(fio,molb->natoms_mol);
1711 /* Position restraint coordinates */
1712 gmx_fio_do_int(fio,molb->nposres_xA);
1713 if (molb->nposres_xA > 0) {
1715 snew(molb->posres_xA,molb->nposres_xA);
1717 gmx_fio_ndo_rvec(fio,molb->posres_xA,molb->nposres_xA);
1719 gmx_fio_do_int(fio,molb->nposres_xB);
1720 if (molb->nposres_xB > 0) {
1722 snew(molb->posres_xB,molb->nposres_xB);
1724 gmx_fio_ndo_rvec(fio,molb->posres_xB,molb->nposres_xB);
1729 static t_block mtop_mols(gmx_mtop_t *mtop)
1735 for(mb=0; mb<mtop->nmolblock; mb++) {
1736 mols.nr += mtop->molblock[mb].nmol;
1738 mols.nalloc_index = mols.nr + 1;
1739 snew(mols.index,mols.nalloc_index);
1744 for(mb=0; mb<mtop->nmolblock; mb++) {
1745 for(mol=0; mol<mtop->molblock[mb].nmol; mol++) {
1746 a += mtop->molblock[mb].natoms_mol;
1755 static void add_posres_molblock(gmx_mtop_t *mtop)
1760 gmx_molblock_t *molb;
1763 il = &mtop->moltype[0].ilist[F_POSRES];
1769 for(i=0; i<il->nr; i+=2) {
1770 ip = &mtop->ffparams.iparams[il->iatoms[i]];
1771 am = max(am,il->iatoms[i+1]);
1772 if (ip->posres.pos0B[XX] != ip->posres.pos0A[XX] ||
1773 ip->posres.pos0B[YY] != ip->posres.pos0A[YY] ||
1774 ip->posres.pos0B[ZZ] != ip->posres.pos0A[ZZ]) {
1778 /* Make the posres coordinate block end at a molecule end */
1780 while(am >= mtop->mols.index[mol+1]) {
1783 molb = &mtop->molblock[0];
1784 molb->nposres_xA = mtop->mols.index[mol+1];
1785 snew(molb->posres_xA,molb->nposres_xA);
1787 molb->nposres_xB = molb->nposres_xA;
1788 snew(molb->posres_xB,molb->nposres_xB);
1790 molb->nposres_xB = 0;
1792 for(i=0; i<il->nr; i+=2) {
1793 ip = &mtop->ffparams.iparams[il->iatoms[i]];
1794 a = il->iatoms[i+1];
1795 molb->posres_xA[a][XX] = ip->posres.pos0A[XX];
1796 molb->posres_xA[a][YY] = ip->posres.pos0A[YY];
1797 molb->posres_xA[a][ZZ] = ip->posres.pos0A[ZZ];
1799 molb->posres_xB[a][XX] = ip->posres.pos0B[XX];
1800 molb->posres_xB[a][YY] = ip->posres.pos0B[YY];
1801 molb->posres_xB[a][ZZ] = ip->posres.pos0B[ZZ];
1806 static void set_disres_npair(gmx_mtop_t *mtop)
1813 ip = mtop->ffparams.iparams;
1815 for(mt=0; mt<mtop->nmoltype; mt++) {
1816 il = &mtop->moltype[mt].ilist[F_DISRES];
1820 for(i=0; i<il->nr; i+=3) {
1822 if (i+3 == il->nr || ip[a[i]].disres.label != ip[a[i+3]].disres.label) {
1823 ip[a[i]].disres.npair = npair;
1831 static void do_mtop(t_fileio *fio, gmx_mtop_t *mtop,gmx_bool bRead,
1839 do_symtab(fio, &(mtop->symtab),bRead);
1841 pr_symtab(debug,0,"symtab",&mtop->symtab);
1843 do_symstr(fio, &(mtop->name),bRead,&(mtop->symtab));
1845 if (file_version >= 57) {
1846 do_ffparams(fio, &mtop->ffparams,bRead,file_version);
1848 gmx_fio_do_int(fio,mtop->nmoltype);
1853 snew(mtop->moltype,mtop->nmoltype);
1854 if (file_version < 57) {
1855 mtop->moltype[0].name = mtop->name;
1858 for(mt=0; mt<mtop->nmoltype; mt++) {
1859 do_moltype(fio, &mtop->moltype[mt],bRead,&mtop->symtab,file_version,
1863 if (file_version >= 57) {
1864 gmx_fio_do_int(fio,mtop->nmolblock);
1866 mtop->nmolblock = 1;
1869 snew(mtop->molblock,mtop->nmolblock);
1871 if (file_version >= 57) {
1872 for(mb=0; mb<mtop->nmolblock; mb++) {
1873 do_molblock(fio, &mtop->molblock[mb],bRead,file_version);
1875 gmx_fio_do_int(fio,mtop->natoms);
1877 mtop->molblock[0].type = 0;
1878 mtop->molblock[0].nmol = 1;
1879 mtop->molblock[0].natoms_mol = mtop->moltype[0].atoms.nr;
1880 mtop->molblock[0].nposres_xA = 0;
1881 mtop->molblock[0].nposres_xB = 0;
1884 do_atomtypes (fio, &(mtop->atomtypes),bRead,&(mtop->symtab), file_version);
1886 pr_atomtypes(debug,0,"atomtypes",&mtop->atomtypes,TRUE);
1888 if (file_version < 57) {
1889 /* Debug statements are inside do_idef */
1890 do_idef (fio, &mtop->ffparams,&mtop->moltype[0],bRead,file_version);
1891 mtop->natoms = mtop->moltype[0].atoms.nr;
1894 if(file_version >= 65)
1896 do_cmap(fio, &mtop->ffparams.cmap_grid,bRead);
1900 mtop->ffparams.cmap_grid.ngrid = 0;
1901 mtop->ffparams.cmap_grid.grid_spacing = 0.1;
1902 mtop->ffparams.cmap_grid.cmapdata = NULL;
1905 if (file_version >= 57) {
1906 do_groups(fio, &mtop->groups,bRead,&(mtop->symtab),file_version);
1909 if (file_version < 57) {
1910 do_block(fio, &mtop->moltype[0].cgs,bRead,file_version);
1911 if (bRead && gmx_debug_at) {
1912 pr_block(debug,0,"cgs",&mtop->moltype[0].cgs,TRUE);
1914 do_block(fio, &mtop->mols,bRead,file_version);
1915 /* Add the posres coordinates to the molblock */
1916 add_posres_molblock(mtop);
1919 if (file_version >= 57) {
1920 mtop->mols = mtop_mols(mtop);
1923 pr_block(debug,0,"mols",&mtop->mols,TRUE);
1927 if (file_version < 51) {
1928 /* Here used to be the shake blocks */
1929 do_blocka(fio, &dumb,bRead,file_version);
1937 close_symtab(&(mtop->symtab));
1941 /* If TopOnlyOK is TRUE then we can read even future versions
1942 * of tpx files, provided the file_generation hasn't changed.
1943 * If it is FALSE, we need the inputrecord too, and bail out
1944 * if the file is newer than the program.
1946 * The version and generation if the topology (see top of this file)
1947 * are returned in the two last arguments.
1949 * If possible, we will read the inputrec even when TopOnlyOK is TRUE.
1951 static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
1952 gmx_bool TopOnlyOK, int *file_version,
1953 int *file_generation)
1962 gmx_fio_checktype(fio);
1963 gmx_fio_setdebug(fio,bDebugMode());
1965 /* NEW! XDR tpb file */
1966 precision = sizeof(real);
1968 gmx_fio_do_string(fio,buf);
1969 if (strncmp(buf,"VERSION",7))
1970 gmx_fatal(FARGS,"Can not read file %s,\n"
1971 " this file is from a Gromacs version which is older than 2.0\n"
1972 " Make a new one with grompp or use a gro or pdb file, if possible",
1973 gmx_fio_getname(fio));
1974 gmx_fio_do_int(fio,precision);
1975 bDouble = (precision == sizeof(double));
1976 if ((precision != sizeof(float)) && !bDouble)
1977 gmx_fatal(FARGS,"Unknown precision in file %s: real is %d bytes "
1978 "instead of %d or %d",
1979 gmx_fio_getname(fio),precision,sizeof(float),sizeof(double));
1980 gmx_fio_setprecision(fio,bDouble);
1981 fprintf(stderr,"Reading file %s, %s (%s precision)\n",
1982 gmx_fio_getname(fio),buf,bDouble ? "double" : "single");
1985 gmx_fio_write_string(fio,GromacsVersion());
1986 bDouble = (precision == sizeof(double));
1987 gmx_fio_setprecision(fio,bDouble);
1988 gmx_fio_do_int(fio,precision);
1990 fgen = tpx_generation;
1993 /* Check versions! */
1994 gmx_fio_do_int(fio,fver);
1997 gmx_fio_do_int(fio,fgen);
2001 if(file_version!=NULL)
2002 *file_version = fver;
2003 if(file_generation!=NULL)
2004 *file_generation = fgen;
2007 if ((fver <= tpx_incompatible_version) ||
2008 ((fver > tpx_version) && !TopOnlyOK) ||
2009 (fgen > tpx_generation))
2010 gmx_fatal(FARGS,"reading tpx file (%s) version %d with version %d program",
2011 gmx_fio_getname(fio),fver,tpx_version);
2013 do_section(fio,eitemHEADER,bRead);
2014 gmx_fio_do_int(fio,tpx->natoms);
2016 gmx_fio_do_int(fio,tpx->ngtc);
2020 gmx_fio_do_int(fio,idum);
2021 gmx_fio_do_real(fio,rdum);
2023 gmx_fio_do_real(fio,tpx->lambda);
2024 gmx_fio_do_int(fio,tpx->bIr);
2025 gmx_fio_do_int(fio,tpx->bTop);
2026 gmx_fio_do_int(fio,tpx->bX);
2027 gmx_fio_do_int(fio,tpx->bV);
2028 gmx_fio_do_int(fio,tpx->bF);
2029 gmx_fio_do_int(fio,tpx->bBox);
2031 if((fgen > tpx_generation)) {
2032 /* This can only happen if TopOnlyOK=TRUE */
2037 static int do_tpx(t_fileio *fio, gmx_bool bRead,
2038 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop,
2039 gmx_bool bXVallocated)
2044 gmx_bool TopOnlyOK,bDum=TRUE;
2045 int file_version,file_generation;
2049 gmx_bool bPeriodicMols;
2052 tpx.natoms = state->natoms;
2053 tpx.ngtc = state->ngtc;
2054 tpx.lambda = state->lambda;
2055 tpx.bIr = (ir != NULL);
2056 tpx.bTop = (mtop != NULL);
2057 tpx.bX = (state->x != NULL);
2058 tpx.bV = (state->v != NULL);
2059 tpx.bF = (f != NULL);
2063 TopOnlyOK = (ir==NULL);
2065 do_tpxheader(fio,bRead,&tpx,TopOnlyOK,&file_version,&file_generation);
2069 state->lambda = tpx.lambda;
2070 /* The init_state calls initialize the Nose-Hoover xi integrals to zero */
2074 init_state(state,0,tpx.ngtc,0,0); /* nose-hoover chains */ /* eventually, need to add nnhpres here? */
2075 state->natoms = tpx.natoms;
2076 state->nalloc = tpx.natoms;
2080 init_state(state,tpx.natoms,tpx.ngtc,0,0); /* nose-hoover chains */
2084 #define do_test(fio,b,p) if (bRead && (p!=NULL) && !b) gmx_fatal(FARGS,"No %s in %s",#p,gmx_fio_getname(fio))
2086 do_test(fio,tpx.bBox,state->box);
2087 do_section(fio,eitemBOX,bRead);
2089 gmx_fio_ndo_rvec(fio,state->box,DIM);
2090 if (file_version >= 51) {
2091 gmx_fio_ndo_rvec(fio,state->box_rel,DIM);
2093 /* We initialize box_rel after reading the inputrec */
2094 clear_mat(state->box_rel);
2096 if (file_version >= 28) {
2097 gmx_fio_ndo_rvec(fio,state->boxv,DIM);
2098 if (file_version < 56) {
2100 gmx_fio_ndo_rvec(fio,mdum,DIM);
2105 if (state->ngtc > 0 && file_version >= 28) {
2107 /*ndo_double(state->nosehoover_xi,state->ngtc,bDum);*/
2108 /*ndo_double(state->nosehoover_vxi,state->ngtc,bDum);*/
2109 /*ndo_double(state->therm_integral,state->ngtc,bDum);*/
2110 snew(dumv,state->ngtc);
2111 if (file_version < 69) {
2112 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2114 /* These used to be the Berendsen tcoupl_lambda's */
2115 bDum=gmx_fio_ndo_real(fio,dumv,state->ngtc);
2119 /* Prior to tpx version 26, the inputrec was here.
2120 * I moved it to enable partial forward-compatibility
2121 * for analysis/viewer programs.
2123 if(file_version<26) {
2124 do_test(fio,tpx.bIr,ir);
2125 do_section(fio,eitemIR,bRead);
2128 do_inputrec(fio, ir,bRead,file_version,
2129 mtop ? &mtop->ffparams.fudgeQQ : NULL);
2131 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2134 do_inputrec(fio, &dum_ir,bRead,file_version,
2135 mtop ? &mtop->ffparams.fudgeQQ :NULL);
2137 pr_inputrec(debug,0,"inputrec",&dum_ir,FALSE);
2138 done_inputrec(&dum_ir);
2144 do_test(fio,tpx.bTop,mtop);
2145 do_section(fio,eitemTOP,bRead);
2148 do_mtop(fio,mtop,bRead, file_version);
2150 do_mtop(fio,&dum_top,bRead,file_version);
2151 done_mtop(&dum_top,TRUE);
2154 do_test(fio,tpx.bX,state->x);
2155 do_section(fio,eitemX,bRead);
2158 state->flags |= (1<<estX);
2160 gmx_fio_ndo_rvec(fio,state->x,state->natoms);
2163 do_test(fio,tpx.bV,state->v);
2164 do_section(fio,eitemV,bRead);
2167 state->flags |= (1<<estV);
2169 gmx_fio_ndo_rvec(fio,state->v,state->natoms);
2172 do_test(fio,tpx.bF,f);
2173 do_section(fio,eitemF,bRead);
2174 if (tpx.bF) gmx_fio_ndo_rvec(fio,f,state->natoms);
2176 /* Starting with tpx version 26, we have the inputrec
2177 * at the end of the file, so we can ignore it
2178 * if the file is never than the software (but still the
2179 * same generation - see comments at the top of this file.
2184 bPeriodicMols = FALSE;
2185 if (file_version >= 26) {
2186 do_test(fio,tpx.bIr,ir);
2187 do_section(fio,eitemIR,bRead);
2189 if (file_version >= 53) {
2190 /* Removed the pbc info from do_inputrec, since we always want it */
2193 bPeriodicMols = ir->bPeriodicMols;
2195 gmx_fio_do_int(fio,ePBC);
2196 gmx_fio_do_gmx_bool(fio,bPeriodicMols);
2198 if (file_generation <= tpx_generation && ir) {
2199 do_inputrec(fio, ir,bRead,file_version,mtop ? &mtop->ffparams.fudgeQQ : NULL);
2201 pr_inputrec(debug,0,"inputrec",ir,FALSE);
2202 if (file_version < 51)
2203 set_box_rel(ir,state);
2204 if (file_version < 53) {
2206 bPeriodicMols = ir->bPeriodicMols;
2209 if (bRead && ir && file_version >= 53) {
2210 /* We need to do this after do_inputrec, since that initializes ir */
2212 ir->bPeriodicMols = bPeriodicMols;
2221 if (state->ngtc == 0)
2223 /* Reading old version without tcoupl state data: set it */
2224 init_gtc_state(state,ir->opts.ngtc,0,ir->opts.nhchainlength);
2226 if (tpx.bTop && mtop)
2228 if (file_version < 57)
2230 if (mtop->moltype[0].ilist[F_DISRES].nr > 0)
2232 ir->eDisre = edrSimple;
2236 ir->eDisre = edrNone;
2239 set_disres_npair(mtop);
2243 if (tpx.bTop && mtop)
2245 gmx_mtop_finalize(mtop);
2248 if (file_version >= 57)
2252 env = getenv("GMX_NOCHARGEGROUPS");
2255 sscanf(env,"%d",&ienv);
2256 fprintf(stderr,"\nFound env.var. GMX_NOCHARGEGROUPS = %d\n",
2261 "Will make single atomic charge groups in non-solvent%s\n",
2262 ienv > 1 ? " and solvent" : "");
2263 gmx_mtop_make_atomic_charge_groups(mtop,ienv==1);
2265 fprintf(stderr,"\n");
2273 /************************************************************
2275 * The following routines are the exported ones
2277 ************************************************************/
2279 t_fileio *open_tpx(const char *fn,const char *mode)
2281 return gmx_fio_open(fn,mode);
2284 void close_tpx(t_fileio *fio)
2289 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
2290 int *file_version, int *file_generation)
2294 fio = open_tpx(fn,"r");
2295 do_tpxheader(fio,TRUE,tpx,TopOnlyOK,file_version,file_generation);
2299 void write_tpx_state(const char *fn,
2300 t_inputrec *ir,t_state *state,gmx_mtop_t *mtop)
2304 fio = open_tpx(fn,"w");
2305 do_tpx(fio,FALSE,ir,state,NULL,mtop,FALSE);
2309 void read_tpx_state(const char *fn,
2310 t_inputrec *ir,t_state *state,rvec *f,gmx_mtop_t *mtop)
2314 fio = open_tpx(fn,"r");
2315 do_tpx(fio,TRUE,ir,state,f,mtop,FALSE);
2319 int read_tpx(const char *fn,
2320 t_inputrec *ir, matrix box,int *natoms,
2321 rvec *x,rvec *v,rvec *f,gmx_mtop_t *mtop)
2329 fio = open_tpx(fn,"r");
2330 ePBC = do_tpx(fio,TRUE,ir,&state,f,mtop,TRUE);
2332 *natoms = state.natoms;
2334 copy_mat(state.box,box);
2342 int read_tpx_top(const char *fn,
2343 t_inputrec *ir, matrix box,int *natoms,
2344 rvec *x,rvec *v,rvec *f,t_topology *top)
2350 ePBC = read_tpx(fn,ir,box,natoms,x,v,f,&mtop);
2352 *top = gmx_mtop_t_to_t_topology(&mtop);
2357 gmx_bool fn2bTPX(const char *file)
2359 switch (fn2ftp(file)) {
2369 gmx_bool read_tps_conf(const char *infile,char *title,t_topology *top,int *ePBC,
2370 rvec **x,rvec **v,matrix box,gmx_bool bMass)
2373 int natoms,i,version,generation;
2374 gmx_bool bTop,bXNULL;
2376 t_topology *topconv;
2379 bTop = fn2bTPX(infile);
2382 read_tpxheader(infile,&header,TRUE,&version,&generation);
2384 snew(*x,header.natoms);
2386 snew(*v,header.natoms);
2388 *ePBC = read_tpx(infile,NULL,box,&natoms,
2389 (x==NULL) ? NULL : *x,(v==NULL) ? NULL : *v,NULL,mtop);
2390 *top = gmx_mtop_t_to_t_topology(mtop);
2392 strcpy(title,*top->name);
2393 tpx_make_chain_identifiers(&top->atoms,&top->mols);
2396 get_stx_coordnum(infile,&natoms);
2397 init_t_atoms(&top->atoms,natoms,FALSE);
2398 bXNULL = (x == NULL);
2402 read_stx_conf(infile,title,&top->atoms,*x,(v==NULL) ? NULL : *v,ePBC,box);
2408 aps = gmx_atomprop_init();
2409 for(i=0; (i<natoms); i++)
2410 if (!gmx_atomprop_query(aps,epropMass,
2411 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2412 *top->atoms.atomname[i],
2413 &(top->atoms.atom[i].m))) {
2415 fprintf(debug,"Can not find mass for atom %s %d %s, setting to 1\n",
2416 *top->atoms.resinfo[top->atoms.atom[i].resind].name,
2417 top->atoms.resinfo[top->atoms.atom[i].resind].nr,
2418 *top->atoms.atomname[i]);
2420 gmx_atomprop_destroy(aps);
2422 top->idef.ntypes=-1;