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39 /* This file is completely threadsafe - please keep it that way! */
41 #include "gromacs/legacyheaders/txtdump.h"
46 #include "gromacs/legacyheaders/macros.h"
47 #include "gromacs/legacyheaders/names.h"
48 #include "gromacs/legacyheaders/typedefs.h"
49 #include "gromacs/legacyheaders/types/commrec.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/utility/cstringutil.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/smalloc.h"
55 int pr_indent(FILE *fp, int n)
59 for (i = 0; i < n; i++)
61 (void) fprintf(fp, " ");
66 int available(FILE *fp, void *p, int indent, const char *title)
72 pr_indent(fp, indent);
74 (void) fprintf(fp, "%s: not available\n", title);
79 int pr_title(FILE *fp, int indent, const char *title)
81 (void) pr_indent(fp, indent);
82 (void) fprintf(fp, "%s:\n", title);
83 return (indent+INDENT);
86 int pr_title_n(FILE *fp, int indent, const char *title, int n)
88 (void) pr_indent(fp, indent);
89 (void) fprintf(fp, "%s (%d):\n", title, n);
90 return (indent+INDENT);
93 int pr_title_nxn(FILE *fp, int indent, const char *title, int n1, int n2)
95 (void) pr_indent(fp, indent);
96 (void) fprintf(fp, "%s (%dx%d):\n", title, n1, n2);
97 return (indent+INDENT);
100 void pr_ivec(FILE *fp, int indent, const char *title, int vec[], int n, gmx_bool bShowNumbers)
104 if (available(fp, vec, indent, title))
106 indent = pr_title_n(fp, indent, title, n);
107 for (i = 0; i < n; i++)
109 (void) pr_indent(fp, indent);
110 (void) fprintf(fp, "%s[%d]=%d\n", title, bShowNumbers ? i : -1, vec[i]);
115 void pr_ivec_block(FILE *fp, int indent, const char *title, int vec[], int n, gmx_bool bShowNumbers)
119 if (available(fp, vec, indent, title))
121 indent = pr_title_n(fp, indent, title, n);
126 while (j < n && vec[j] == vec[j-1]+1)
130 /* Print consecutive groups of 3 or more as blocks */
135 (void) pr_indent(fp, indent);
136 (void) fprintf(fp, "%s[%d]=%d\n",
137 title, bShowNumbers ? i : -1, vec[i]);
143 (void) pr_indent(fp, indent);
144 (void) fprintf(fp, "%s[%d,...,%d] = {%d,...,%d}\n",
146 bShowNumbers ? i : -1,
147 bShowNumbers ? j-1 : -1,
155 void pr_bvec(FILE *fp, int indent, const char *title, gmx_bool vec[], int n, gmx_bool bShowNumbers)
159 if (available(fp, vec, indent, title))
161 indent = pr_title_n(fp, indent, title, n);
162 for (i = 0; i < n; i++)
164 (void) pr_indent(fp, indent);
165 (void) fprintf(fp, "%s[%d]=%s\n", title, bShowNumbers ? i : -1,
171 void pr_ivecs(FILE *fp, int indent, const char *title, ivec vec[], int n, gmx_bool bShowNumbers)
175 if (available(fp, vec, indent, title))
177 indent = pr_title_nxn(fp, indent, title, n, DIM);
178 for (i = 0; i < n; i++)
180 (void) pr_indent(fp, indent);
181 (void) fprintf(fp, "%s[%d]={", title, bShowNumbers ? i : -1);
182 for (j = 0; j < DIM; j++)
186 (void) fprintf(fp, ", ");
188 fprintf(fp, "%d", vec[i][j]);
190 (void) fprintf(fp, "}\n");
195 void pr_rvec(FILE *fp, int indent, const char *title, real vec[], int n, gmx_bool bShowNumbers)
199 if (available(fp, vec, indent, title))
201 indent = pr_title_n(fp, indent, title, n);
202 for (i = 0; i < n; i++)
204 pr_indent(fp, indent);
205 fprintf(fp, "%s[%d]=%12.5e\n", title, bShowNumbers ? i : -1, vec[i]);
210 void pr_dvec(FILE *fp, int indent, const char *title, double vec[], int n, gmx_bool bShowNumbers)
214 if (available(fp, vec, indent, title))
216 indent = pr_title_n(fp, indent, title, n);
217 for (i = 0; i < n; i++)
219 pr_indent(fp, indent);
220 fprintf(fp, "%s[%d]=%12.5e\n", title, bShowNumbers ? i : -1, vec[i]);
227 void pr_mat(FILE *fp,int indent,char *title,matrix m)
231 if (available(fp,m,indent,title)) {
232 indent=pr_title_n(fp,indent,title,n);
234 pr_indent(fp,indent);
235 fprintf(fp,"%s[%d]=%12.5e %12.5e %12.5e\n",
236 title,bShowNumbers?i:-1,m[i][XX],m[i][YY],m[i][ZZ]);
242 void pr_rvecs_len(FILE *fp, int indent, const char *title, rvec vec[], int n)
246 if (available(fp, vec, indent, title))
248 indent = pr_title_nxn(fp, indent, title, n, DIM);
249 for (i = 0; i < n; i++)
251 (void) pr_indent(fp, indent);
252 (void) fprintf(fp, "%s[%5d]={", title, i);
253 for (j = 0; j < DIM; j++)
257 (void) fprintf(fp, ", ");
259 (void) fprintf(fp, "%12.5e", vec[i][j]);
261 (void) fprintf(fp, "} len=%12.5e\n", norm(vec[i]));
266 void pr_rvecs(FILE *fp, int indent, const char *title, rvec vec[], int n)
268 const char *fshort = "%12.5e";
269 const char *flong = "%15.8e";
273 if (getenv("GMX_PRINT_LONGFORMAT") != NULL)
282 if (available(fp, vec, indent, title))
284 indent = pr_title_nxn(fp, indent, title, n, DIM);
285 for (i = 0; i < n; i++)
287 (void) pr_indent(fp, indent);
288 (void) fprintf(fp, "%s[%5d]={", title, i);
289 for (j = 0; j < DIM; j++)
293 (void) fprintf(fp, ", ");
295 (void) fprintf(fp, format, vec[i][j]);
297 (void) fprintf(fp, "}\n");
303 void pr_rvecs_of_dim(FILE *fp, int indent, const char *title, rvec vec[], int n, int dim)
305 const char *fshort = "%12.5e";
306 const char *flong = "%15.8e";
310 if (getenv("GMX_PRINT_LONGFORMAT") != NULL)
319 if (available(fp, vec, indent, title))
321 indent = pr_title_nxn(fp, indent, title, n, dim);
322 for (i = 0; i < n; i++)
324 (void) pr_indent(fp, indent);
325 (void) fprintf(fp, "%s[%5d]={", title, i);
326 for (j = 0; j < dim; j++)
330 (void) fprintf(fp, ", ");
332 (void) fprintf(fp, format, vec[i][j]);
334 (void) fprintf(fp, "}\n");
339 void pr_reals(FILE *fp, int indent, const char *title, real *vec, int n)
343 if (available(fp, vec, indent, title))
345 (void) pr_indent(fp, indent);
346 (void) fprintf(fp, "%s:\t", title);
347 for (i = 0; i < n; i++)
349 fprintf(fp, " %10g", vec[i]);
351 (void) fprintf(fp, "\n");
355 void pr_doubles(FILE *fp, int indent, const char *title, double *vec, int n)
359 if (available(fp, vec, indent, title))
361 (void) pr_indent(fp, indent);
362 (void) fprintf(fp, "%s:\t", title);
363 for (i = 0; i < n; i++)
365 fprintf(fp, " %10g", vec[i]);
367 (void) fprintf(fp, "\n");
371 void pr_reals_of_dim(FILE *fp, int indent, const char *title, real *vec, int n, int dim)
374 const char *fshort = "%12.5e";
375 const char *flong = "%15.8e";
378 if (getenv("GMX_PRINT_LONGFORMAT") != NULL)
387 if (available(fp, vec, indent, title))
389 indent = pr_title_nxn(fp, indent, title, n, dim);
390 for (i = 0; i < n; i++)
392 (void) pr_indent(fp, indent);
393 (void) fprintf(fp, "%s[%5d]={", title, i);
394 for (j = 0; j < dim; j++)
398 (void) fprintf(fp, ", ");
400 (void) fprintf(fp, format, vec[i * dim + j]);
402 (void) fprintf(fp, "}\n");
407 static void pr_int(FILE *fp, int indent, const char *title, int i)
409 pr_indent(fp, indent);
410 fprintf(fp, "%-30s = %d\n", title, i);
413 static void pr_int64(FILE *fp, int indent, const char *title, gmx_int64_t i)
415 char buf[STEPSTRSIZE];
417 pr_indent(fp, indent);
418 fprintf(fp, "%-30s = %s\n", title, gmx_step_str(i, buf));
421 static void pr_real(FILE *fp, int indent, const char *title, real r)
423 pr_indent(fp, indent);
424 fprintf(fp, "%-30s = %g\n", title, r);
427 static void pr_double(FILE *fp, int indent, const char *title, double d)
429 pr_indent(fp, indent);
430 fprintf(fp, "%-30s = %g\n", title, d);
433 static void pr_str(FILE *fp, int indent, const char *title, const char *s)
435 pr_indent(fp, indent);
436 fprintf(fp, "%-30s = %s\n", title, s);
439 void pr_qm_opts(FILE *fp, int indent, const char *title, t_grpopts *opts)
443 fprintf(fp, "%s:\n", title);
445 pr_int(fp, indent, "ngQM", opts->ngQM);
448 pr_ivec(fp, indent, "QMmethod", opts->QMmethod, opts->ngQM, FALSE);
449 pr_ivec(fp, indent, "QMbasis", opts->QMbasis, opts->ngQM, FALSE);
450 pr_ivec(fp, indent, "QMcharge", opts->QMcharge, opts->ngQM, FALSE);
451 pr_ivec(fp, indent, "QMmult", opts->QMmult, opts->ngQM, FALSE);
452 pr_bvec(fp, indent, "SH", opts->bSH, opts->ngQM, FALSE);
453 pr_ivec(fp, indent, "CASorbitals", opts->CASorbitals, opts->ngQM, FALSE);
454 pr_ivec(fp, indent, "CASelectrons", opts->CASelectrons, opts->ngQM, FALSE);
455 pr_rvec(fp, indent, "SAon", opts->SAon, opts->ngQM, FALSE);
456 pr_rvec(fp, indent, "SAoff", opts->SAoff, opts->ngQM, FALSE);
457 pr_ivec(fp, indent, "SAsteps", opts->SAsteps, opts->ngQM, FALSE);
458 pr_bvec(fp, indent, "bOPT", opts->bOPT, opts->ngQM, FALSE);
459 pr_bvec(fp, indent, "bTS", opts->bTS, opts->ngQM, FALSE);
463 static void pr_grp_opts(FILE *out, int indent, const char *title, t_grpopts *opts,
470 fprintf(out, "%s:\n", title);
473 pr_indent(out, indent);
474 fprintf(out, "nrdf%s", bMDPformat ? " = " : ":");
475 for (i = 0; (i < opts->ngtc); i++)
477 fprintf(out, " %10g", opts->nrdf[i]);
481 pr_indent(out, indent);
482 fprintf(out, "ref-t%s", bMDPformat ? " = " : ":");
483 for (i = 0; (i < opts->ngtc); i++)
485 fprintf(out, " %10g", opts->ref_t[i]);
489 pr_indent(out, indent);
490 fprintf(out, "tau-t%s", bMDPformat ? " = " : ":");
491 for (i = 0; (i < opts->ngtc); i++)
493 fprintf(out, " %10g", opts->tau_t[i]);
497 /* Pretty-print the simulated annealing info */
498 fprintf(out, "annealing%s", bMDPformat ? " = " : ":");
499 for (i = 0; (i < opts->ngtc); i++)
501 fprintf(out, " %10s", EANNEAL(opts->annealing[i]));
505 fprintf(out, "annealing-npoints%s", bMDPformat ? " = " : ":");
506 for (i = 0; (i < opts->ngtc); i++)
508 fprintf(out, " %10d", opts->anneal_npoints[i]);
512 for (i = 0; (i < opts->ngtc); i++)
514 if (opts->anneal_npoints[i] > 0)
516 fprintf(out, "annealing-time [%d]:\t", i);
517 for (j = 0; (j < opts->anneal_npoints[i]); j++)
519 fprintf(out, " %10.1f", opts->anneal_time[i][j]);
522 fprintf(out, "annealing-temp [%d]:\t", i);
523 for (j = 0; (j < opts->anneal_npoints[i]); j++)
525 fprintf(out, " %10.1f", opts->anneal_temp[i][j]);
531 pr_indent(out, indent);
532 fprintf(out, "acc:\t");
533 for (i = 0; (i < opts->ngacc); i++)
535 for (m = 0; (m < DIM); m++)
537 fprintf(out, " %10g", opts->acc[i][m]);
542 pr_indent(out, indent);
543 fprintf(out, "nfreeze:");
544 for (i = 0; (i < opts->ngfrz); i++)
546 for (m = 0; (m < DIM); m++)
548 fprintf(out, " %10s", opts->nFreeze[i][m] ? "Y" : "N");
554 for (i = 0; (i < opts->ngener); i++)
556 pr_indent(out, indent);
557 fprintf(out, "energygrp-flags[%3d]:", i);
558 for (m = 0; (m < opts->ngener); m++)
560 fprintf(out, " %d", opts->egp_flags[opts->ngener*i+m]);
568 static void pr_matrix(FILE *fp, int indent, const char *title, rvec *m,
573 fprintf(fp, "%-10s = %g %g %g %g %g %g\n", title,
574 m[XX][XX], m[YY][YY], m[ZZ][ZZ], m[XX][YY], m[XX][ZZ], m[YY][ZZ]);
578 pr_rvecs(fp, indent, title, m, DIM);
582 static void pr_cosine(FILE *fp, int indent, const char *title, t_cosines *cos,
589 fprintf(fp, "%s = %d\n", title, cos->n);
593 indent = pr_title(fp, indent, title);
594 (void) pr_indent(fp, indent);
595 fprintf(fp, "n = %d\n", cos->n);
598 (void) pr_indent(fp, indent+2);
600 for (j = 0; (j < cos->n); j++)
602 fprintf(fp, " %e", cos->a[j]);
605 (void) pr_indent(fp, indent+2);
606 fprintf(fp, "phi =");
607 for (j = 0; (j < cos->n); j++)
609 fprintf(fp, " %e", cos->phi[j]);
616 #define PS(t, s) pr_str(fp, indent, t, s)
617 #define PI(t, s) pr_int(fp, indent, t, s)
618 #define PSTEP(t, s) pr_int64(fp, indent, t, s)
619 #define PR(t, s) pr_real(fp, indent, t, s)
620 #define PD(t, s) pr_double(fp, indent, t, s)
622 static void pr_pull_group(FILE *fp, int indent, int g, t_pull_group *pgrp)
624 pr_indent(fp, indent);
625 fprintf(fp, "pull-group %d:\n", g);
627 pr_ivec_block(fp, indent, "atom", pgrp->ind, pgrp->nat, TRUE);
628 pr_rvec(fp, indent, "weight", pgrp->weight, pgrp->nweight, TRUE);
629 PI("pbcatom", pgrp->pbcatom);
632 static void pr_pull_coord(FILE *fp, int indent, int c, t_pull_coord *pcrd)
634 pr_indent(fp, indent);
635 fprintf(fp, "pull-coord %d:\n", c);
636 PI("group[0]", pcrd->group[0]);
637 PI("group[1]", pcrd->group[1]);
638 if (pcrd->eGeom == epullgDIRRELATIVE)
640 PI("group[2]", pcrd->group[2]);
641 PI("group[3]", pcrd->group[3]);
643 PS("type", EPULLTYPE(pcrd->eType));
644 PS("geometry", EPULLGEOM(pcrd->eGeom));
645 pr_ivec(fp, indent, "dim", pcrd->dim, DIM, TRUE);
646 pr_rvec(fp, indent, "origin", pcrd->origin, DIM, TRUE);
647 pr_rvec(fp, indent, "vec", pcrd->vec, DIM, TRUE);
648 PS("start", EBOOL(pcrd->bStart));
649 PR("init", pcrd->init);
650 PR("rate", pcrd->rate);
655 static void pr_simtempvals(FILE *fp, int indent, t_simtemp *simtemp, int n_lambda)
657 PS("simulated-tempering-scaling", ESIMTEMP(simtemp->eSimTempScale));
658 PR("sim-temp-low", simtemp->simtemp_low);
659 PR("sim-temp-high", simtemp->simtemp_high);
660 pr_rvec(fp, indent, "simulated tempering temperatures", simtemp->temperatures, n_lambda, TRUE);
663 static void pr_expandedvals(FILE *fp, int indent, t_expanded *expand, int n_lambda)
666 PI("nstexpanded", expand->nstexpanded);
667 PS("lmc-stats", elamstats_names[expand->elamstats]);
668 PS("lmc-move", elmcmove_names[expand->elmcmove]);
669 PS("lmc-weights-equil", elmceq_names[expand->elmceq]);
670 if (expand->elmceq == elmceqNUMATLAM)
672 PI("weight-equil-number-all-lambda", expand->equil_n_at_lam);
674 if (expand->elmceq == elmceqSAMPLES)
676 PI("weight-equil-number-samples", expand->equil_samples);
678 if (expand->elmceq == elmceqSTEPS)
680 PI("weight-equil-number-steps", expand->equil_steps);
682 if (expand->elmceq == elmceqWLDELTA)
684 PR("weight-equil-wl-delta", expand->equil_wl_delta);
686 if (expand->elmceq == elmceqRATIO)
688 PR("weight-equil-count-ratio", expand->equil_ratio);
690 PI("lmc-seed", expand->lmc_seed);
691 PR("mc-temperature", expand->mc_temp);
692 PI("lmc-repeats", expand->lmc_repeats);
693 PI("lmc-gibbsdelta", expand->gibbsdeltalam);
694 PI("lmc-forced-nstart", expand->lmc_forced_nstart);
695 PS("symmetrized-transition-matrix", EBOOL(expand->bSymmetrizedTMatrix));
696 PI("nst-transition-matrix", expand->nstTij);
697 PI("mininum-var-min", expand->minvarmin); /*default is reasonable */
698 PI("weight-c-range", expand->c_range); /* default is just C=0 */
699 PR("wl-scale", expand->wl_scale);
700 PR("wl-ratio", expand->wl_ratio);
701 PR("init-wl-delta", expand->init_wl_delta);
702 PS("wl-oneovert", EBOOL(expand->bWLoneovert));
704 pr_indent(fp, indent);
705 pr_rvec(fp, indent, "init-lambda-weights", expand->init_lambda_weights, n_lambda, TRUE);
706 PS("init-weights", EBOOL(expand->bInit_weights));
709 static void pr_fepvals(FILE *fp, int indent, t_lambda *fep, gmx_bool bMDPformat)
713 PR("init-lambda", fep->init_lambda);
714 PI("init-lambda-state", fep->init_fep_state);
715 PR("delta-lambda", fep->delta_lambda);
716 PI("nstdhdl", fep->nstdhdl);
720 PI("n-lambdas", fep->n_lambda);
722 if (fep->n_lambda > 0)
724 pr_indent(fp, indent);
725 fprintf(fp, "separate-dvdl%s\n", bMDPformat ? " = " : ":");
726 for (i = 0; i < efptNR; i++)
728 fprintf(fp, "%18s = ", efpt_names[i]);
729 if (fep->separate_dvdl[i])
731 fprintf(fp, " TRUE");
735 fprintf(fp, " FALSE");
739 fprintf(fp, "all-lambdas%s\n", bMDPformat ? " = " : ":");
740 for (i = 0; i < efptNR; i++)
742 fprintf(fp, "%18s = ", efpt_names[i]);
743 for (j = 0; j < fep->n_lambda; j++)
745 fprintf(fp, " %10g", fep->all_lambda[i][j]);
750 PI("calc-lambda-neighbors", fep->lambda_neighbors);
751 PS("dhdl-print-energy", edHdLPrintEnergy_names[fep->edHdLPrintEnergy]);
752 PR("sc-alpha", fep->sc_alpha);
753 PI("sc-power", fep->sc_power);
754 PR("sc-r-power", fep->sc_r_power);
755 PR("sc-sigma", fep->sc_sigma);
756 PR("sc-sigma-min", fep->sc_sigma_min);
757 PS("sc-coul", EBOOL(fep->bScCoul));
758 PI("dh-hist-size", fep->dh_hist_size);
759 PD("dh-hist-spacing", fep->dh_hist_spacing);
760 PS("separate-dhdl-file", SEPDHDLFILETYPE(fep->separate_dhdl_file));
761 PS("dhdl-derivatives", DHDLDERIVATIVESTYPE(fep->dhdl_derivatives));
764 static void pr_pull(FILE *fp, int indent, pull_params_t *pull)
768 PR("pull-cylinder-r", pull->cylinder_r);
769 PR("pull-constr-tol", pull->constr_tol);
770 PS("pull-print-COM1", EBOOL(pull->bPrintCOM1));
771 PS("pull-print-COM2", EBOOL(pull->bPrintCOM2));
772 PS("pull-print-ref-value", EBOOL(pull->bPrintRefValue));
773 PS("pull-print-components", EBOOL(pull->bPrintComp));
774 PI("pull-nstxout", pull->nstxout);
775 PI("pull-nstfout", pull->nstfout);
776 PI("pull-ngroups", pull->ngroup);
777 for (g = 0; g < pull->ngroup; g++)
779 pr_pull_group(fp, indent, g, &pull->group[g]);
781 PI("pull-ncoords", pull->ncoord);
782 for (g = 0; g < pull->ncoord; g++)
784 pr_pull_coord(fp, indent, g, &pull->coord[g]);
788 static void pr_rotgrp(FILE *fp, int indent, int g, t_rotgrp *rotg)
790 pr_indent(fp, indent);
791 fprintf(fp, "rot-group %d:\n", g);
793 PS("rot-type", EROTGEOM(rotg->eType));
794 PS("rot-massw", EBOOL(rotg->bMassW));
795 pr_ivec_block(fp, indent, "atom", rotg->ind, rotg->nat, TRUE);
796 pr_rvecs(fp, indent, "x-ref", rotg->x_ref, rotg->nat);
797 pr_rvec(fp, indent, "rot-vec", rotg->vec, DIM, TRUE);
798 pr_rvec(fp, indent, "rot-pivot", rotg->pivot, DIM, TRUE);
799 PR("rot-rate", rotg->rate);
800 PR("rot-k", rotg->k);
801 PR("rot-slab-dist", rotg->slab_dist);
802 PR("rot-min-gauss", rotg->min_gaussian);
803 PR("rot-eps", rotg->eps);
804 PS("rot-fit-method", EROTFIT(rotg->eFittype));
805 PI("rot-potfit-nstep", rotg->PotAngle_nstep);
806 PR("rot-potfit-step", rotg->PotAngle_step);
809 static void pr_rot(FILE *fp, int indent, t_rot *rot)
813 PI("rot-nstrout", rot->nstrout);
814 PI("rot-nstsout", rot->nstsout);
815 PI("rot-ngroups", rot->ngrp);
816 for (g = 0; g < rot->ngrp; g++)
818 pr_rotgrp(fp, indent, g, &rot->grp[g]);
823 static void pr_swap(FILE *fp, int indent, t_swapcoords *swap)
829 PI("swap-frequency", swap->nstswap);
830 for (j = 0; j < 2; j++)
832 sprintf(str, "massw_split%d", j);
833 PS(str, EBOOL(swap->massw_split[j]));
834 sprintf(str, "split atoms group %d", j);
835 pr_ivec_block(fp, indent, str, swap->ind_split[j], swap->nat_split[j], TRUE);
837 pr_ivec_block(fp, indent, "swap atoms", swap->ind, swap->nat, TRUE);
838 pr_ivec_block(fp, indent, "solvent atoms", swap->ind_sol, swap->nat_sol, TRUE);
839 PR("cyl0-r", swap->cyl0r);
840 PR("cyl0-up", swap->cyl0u);
841 PR("cyl0-down", swap->cyl0l);
842 PR("cyl1-r", swap->cyl1r);
843 PR("cyl1-up", swap->cyl1u);
844 PR("cyl1-down", swap->cyl1l);
845 PI("coupl-steps", swap->nAverage);
846 for (j = 0; j < 2; j++)
848 sprintf(str, "anions%c", j+'A');
849 PI(str, swap->nanions[j]);
850 sprintf(str, "cations%c", j+'A');
851 PI(str, swap->ncations[j]);
853 PR("threshold", swap->threshold);
857 static void pr_imd(FILE *fp, int indent, t_IMD *imd)
859 PI("IMD-atoms", imd->nat);
860 pr_ivec_block(fp, indent, "atom", imd->ind, imd->nat, TRUE);
864 void pr_inputrec(FILE *fp, int indent, const char *title, t_inputrec *ir,
867 const char *infbuf = "inf";
870 if (available(fp, ir, indent, title))
874 indent = pr_title(fp, indent, title);
876 /* Try to make this list appear in the same order as the
877 * options are written in the default mdout.mdp, and with
878 * the same user-exposed names to facilitate debugging.
880 PS("integrator", EI(ir->eI));
881 PR("tinit", ir->init_t);
882 PR("dt", ir->delta_t);
883 PSTEP("nsteps", ir->nsteps);
884 PSTEP("init-step", ir->init_step);
885 PI("simulation-part", ir->simulation_part);
886 PS("comm-mode", ECOM(ir->comm_mode));
887 PI("nstcomm", ir->nstcomm);
889 /* Langevin dynamics */
890 PR("bd-fric", ir->bd_fric);
891 PSTEP("ld-seed", ir->ld_seed);
893 /* Energy minimization */
894 PR("emtol", ir->em_tol);
895 PR("emstep", ir->em_stepsize);
896 PI("niter", ir->niter);
897 PR("fcstep", ir->fc_stepsize);
898 PI("nstcgsteep", ir->nstcgsteep);
899 PI("nbfgscorr", ir->nbfgscorr);
901 /* Test particle insertion */
902 PR("rtpi", ir->rtpi);
905 PI("nstxout", ir->nstxout);
906 PI("nstvout", ir->nstvout);
907 PI("nstfout", ir->nstfout);
908 PI("nstlog", ir->nstlog);
909 PI("nstcalcenergy", ir->nstcalcenergy);
910 PI("nstenergy", ir->nstenergy);
911 PI("nstxout-compressed", ir->nstxout_compressed);
912 PR("compressed-x-precision", ir->x_compression_precision);
914 /* Neighborsearching parameters */
915 PS("cutoff-scheme", ECUTSCHEME(ir->cutoff_scheme));
916 PI("nstlist", ir->nstlist);
917 PS("ns-type", ENS(ir->ns_type));
918 PS("pbc", EPBC(ir->ePBC));
919 PS("periodic-molecules", EBOOL(ir->bPeriodicMols));
920 PR("verlet-buffer-tolerance", ir->verletbuf_tol);
921 PR("rlist", ir->rlist);
922 PR("rlistlong", ir->rlistlong);
923 PR("nstcalclr", ir->nstcalclr);
925 /* Options for electrostatics and VdW */
926 PS("coulombtype", EELTYPE(ir->coulombtype));
927 PS("coulomb-modifier", INTMODIFIER(ir->coulomb_modifier));
928 PR("rcoulomb-switch", ir->rcoulomb_switch);
929 PR("rcoulomb", ir->rcoulomb);
930 if (ir->epsilon_r != 0)
932 PR("epsilon-r", ir->epsilon_r);
936 PS("epsilon-r", infbuf);
938 if (ir->epsilon_rf != 0)
940 PR("epsilon-rf", ir->epsilon_rf);
944 PS("epsilon-rf", infbuf);
946 PS("vdw-type", EVDWTYPE(ir->vdwtype));
947 PS("vdw-modifier", INTMODIFIER(ir->vdw_modifier));
948 PR("rvdw-switch", ir->rvdw_switch);
949 PR("rvdw", ir->rvdw);
950 PS("DispCorr", EDISPCORR(ir->eDispCorr));
951 PR("table-extension", ir->tabext);
953 PR("fourierspacing", ir->fourier_spacing);
954 PI("fourier-nx", ir->nkx);
955 PI("fourier-ny", ir->nky);
956 PI("fourier-nz", ir->nkz);
957 PI("pme-order", ir->pme_order);
958 PR("ewald-rtol", ir->ewald_rtol);
959 PR("ewald-rtol-lj", ir->ewald_rtol_lj);
960 PS("lj-pme-comb-rule", ELJPMECOMBNAMES(ir->ljpme_combination_rule));
961 PR("ewald-geometry", ir->ewald_geometry);
962 PR("epsilon-surface", ir->epsilon_surface);
964 /* Implicit solvent */
965 PS("implicit-solvent", EIMPLICITSOL(ir->implicit_solvent));
967 /* Generalized born electrostatics */
968 PS("gb-algorithm", EGBALGORITHM(ir->gb_algorithm));
969 PI("nstgbradii", ir->nstgbradii);
970 PR("rgbradii", ir->rgbradii);
971 PR("gb-epsilon-solvent", ir->gb_epsilon_solvent);
972 PR("gb-saltconc", ir->gb_saltconc);
973 PR("gb-obc-alpha", ir->gb_obc_alpha);
974 PR("gb-obc-beta", ir->gb_obc_beta);
975 PR("gb-obc-gamma", ir->gb_obc_gamma);
976 PR("gb-dielectric-offset", ir->gb_dielectric_offset);
977 PS("sa-algorithm", ESAALGORITHM(ir->sa_algorithm));
978 PR("sa-surface-tension", ir->sa_surface_tension);
980 /* Options for weak coupling algorithms */
981 PS("tcoupl", ETCOUPLTYPE(ir->etc));
982 PI("nsttcouple", ir->nsttcouple);
983 PI("nh-chain-length", ir->opts.nhchainlength);
984 PS("print-nose-hoover-chain-variables", EBOOL(ir->bPrintNHChains));
986 PS("pcoupl", EPCOUPLTYPE(ir->epc));
987 PS("pcoupltype", EPCOUPLTYPETYPE(ir->epct));
988 PI("nstpcouple", ir->nstpcouple);
989 PR("tau-p", ir->tau_p);
990 pr_matrix(fp, indent, "compressibility", ir->compress, bMDPformat);
991 pr_matrix(fp, indent, "ref-p", ir->ref_p, bMDPformat);
992 PS("refcoord-scaling", EREFSCALINGTYPE(ir->refcoord_scaling));
996 fprintf(fp, "posres-com = %g %g %g\n", ir->posres_com[XX],
997 ir->posres_com[YY], ir->posres_com[ZZ]);
998 fprintf(fp, "posres-comB = %g %g %g\n", ir->posres_comB[XX],
999 ir->posres_comB[YY], ir->posres_comB[ZZ]);
1003 pr_rvec(fp, indent, "posres-com", ir->posres_com, DIM, TRUE);
1004 pr_rvec(fp, indent, "posres-comB", ir->posres_comB, DIM, TRUE);
1008 PS("QMMM", EBOOL(ir->bQMMM));
1009 PI("QMconstraints", ir->QMconstraints);
1010 PI("QMMMscheme", ir->QMMMscheme);
1011 PR("MMChargeScaleFactor", ir->scalefactor);
1012 pr_qm_opts(fp, indent, "qm-opts", &(ir->opts));
1014 /* CONSTRAINT OPTIONS */
1015 PS("constraint-algorithm", ECONSTRTYPE(ir->eConstrAlg));
1016 PS("continuation", EBOOL(ir->bContinuation));
1018 PS("Shake-SOR", EBOOL(ir->bShakeSOR));
1019 PR("shake-tol", ir->shake_tol);
1020 PI("lincs-order", ir->nProjOrder);
1021 PI("lincs-iter", ir->nLincsIter);
1022 PR("lincs-warnangle", ir->LincsWarnAngle);
1025 PI("nwall", ir->nwall);
1026 PS("wall-type", EWALLTYPE(ir->wall_type));
1027 PR("wall-r-linpot", ir->wall_r_linpot);
1029 PI("wall-atomtype[0]", ir->wall_atomtype[0]);
1030 PI("wall-atomtype[1]", ir->wall_atomtype[1]);
1032 PR("wall-density[0]", ir->wall_density[0]);
1033 PR("wall-density[1]", ir->wall_density[1]);
1034 PR("wall-ewald-zfac", ir->wall_ewald_zfac);
1037 PS("pull", EBOOL(ir->bPull));
1040 pr_pull(fp, indent, ir->pull);
1043 /* ENFORCED ROTATION */
1044 PS("rotation", EBOOL(ir->bRot));
1047 pr_rot(fp, indent, ir->rot);
1050 /* INTERACTIVE MD */
1051 PS("interactiveMD", EBOOL(ir->bIMD));
1054 pr_imd(fp, indent, ir->imd);
1057 /* NMR refinement stuff */
1058 PS("disre", EDISRETYPE(ir->eDisre));
1059 PS("disre-weighting", EDISREWEIGHTING(ir->eDisreWeighting));
1060 PS("disre-mixed", EBOOL(ir->bDisreMixed));
1061 PR("dr-fc", ir->dr_fc);
1062 PR("dr-tau", ir->dr_tau);
1063 PR("nstdisreout", ir->nstdisreout);
1065 PR("orire-fc", ir->orires_fc);
1066 PR("orire-tau", ir->orires_tau);
1067 PR("nstorireout", ir->nstorireout);
1069 /* FREE ENERGY VARIABLES */
1070 PS("free-energy", EFEPTYPE(ir->efep));
1071 if (ir->efep != efepNO || ir->bSimTemp)
1073 pr_fepvals(fp, indent, ir->fepvals, bMDPformat);
1077 pr_expandedvals(fp, indent, ir->expandedvals, ir->fepvals->n_lambda);
1080 /* NON-equilibrium MD stuff */
1081 PR("cos-acceleration", ir->cos_accel);
1082 pr_matrix(fp, indent, "deform", ir->deform, bMDPformat);
1084 /* SIMULATED TEMPERING */
1085 PS("simulated-tempering", EBOOL(ir->bSimTemp));
1088 pr_simtempvals(fp, indent, ir->simtempvals, ir->fepvals->n_lambda);
1091 /* ELECTRIC FIELDS */
1092 pr_cosine(fp, indent, "E-x", &(ir->ex[XX]), bMDPformat);
1093 pr_cosine(fp, indent, "E-xt", &(ir->et[XX]), bMDPformat);
1094 pr_cosine(fp, indent, "E-y", &(ir->ex[YY]), bMDPformat);
1095 pr_cosine(fp, indent, "E-yt", &(ir->et[YY]), bMDPformat);
1096 pr_cosine(fp, indent, "E-z", &(ir->ex[ZZ]), bMDPformat);
1097 pr_cosine(fp, indent, "E-zt", &(ir->et[ZZ]), bMDPformat);
1099 /* ION/WATER SWAPPING FOR COMPUTATIONAL ELECTROPHYSIOLOGY */
1100 PS("swapcoords", ESWAPTYPE(ir->eSwapCoords));
1101 if (ir->eSwapCoords != eswapNO)
1103 pr_swap(fp, indent, ir->swap);
1106 /* AdResS PARAMETERS */
1107 PS("adress", EBOOL(ir->bAdress));
1110 PS("adress-type", EADRESSTYPE(ir->adress->type));
1111 PR("adress-const-wf", ir->adress->const_wf);
1112 PR("adress-ex-width", ir->adress->ex_width);
1113 PR("adress-hy-width", ir->adress->hy_width);
1114 PR("adress-ex-forcecap", ir->adress->ex_forcecap);
1115 PS("adress-interface-correction", EADRESSICTYPE(ir->adress->icor));
1116 PS("adress-site", EADRESSSITETYPE(ir->adress->site));
1117 pr_rvec(fp, indent, "adress-reference-coords", ir->adress->refs, DIM, TRUE);
1118 PS("adress-do-hybridpairs", EBOOL(ir->adress->do_hybridpairs));
1121 /* USER-DEFINED THINGIES */
1122 PI("userint1", ir->userint1);
1123 PI("userint2", ir->userint2);
1124 PI("userint3", ir->userint3);
1125 PI("userint4", ir->userint4);
1126 PR("userreal1", ir->userreal1);
1127 PR("userreal2", ir->userreal2);
1128 PR("userreal3", ir->userreal3);
1129 PR("userreal4", ir->userreal4);
1131 pr_grp_opts(fp, indent, "grpopts", &(ir->opts), bMDPformat);
1138 static void pr_harm(FILE *fp, t_iparams *iparams, const char *r, const char *kr)
1140 fprintf(fp, "%sA=%12.5e, %sA=%12.5e, %sB=%12.5e, %sB=%12.5e\n",
1141 r, iparams->harmonic.rA, kr, iparams->harmonic.krA,
1142 r, iparams->harmonic.rB, kr, iparams->harmonic.krB);
1145 void pr_iparams(FILE *fp, t_functype ftype, t_iparams *iparams)
1148 real VA[4], VB[4], *rbcA, *rbcB;
1154 pr_harm(fp, iparams, "th", "ct");
1156 case F_CROSS_BOND_BONDS:
1157 fprintf(fp, "r1e=%15.8e, r2e=%15.8e, krr=%15.8e\n",
1158 iparams->cross_bb.r1e, iparams->cross_bb.r2e,
1159 iparams->cross_bb.krr);
1161 case F_CROSS_BOND_ANGLES:
1162 fprintf(fp, "r1e=%15.8e, r1e=%15.8e, r3e=%15.8e, krt=%15.8e\n",
1163 iparams->cross_ba.r1e, iparams->cross_ba.r2e,
1164 iparams->cross_ba.r3e, iparams->cross_ba.krt);
1166 case F_LINEAR_ANGLES:
1167 fprintf(fp, "klinA=%15.8e, aA=%15.8e, klinB=%15.8e, aB=%15.8e\n",
1168 iparams->linangle.klinA, iparams->linangle.aA,
1169 iparams->linangle.klinB, iparams->linangle.aB);
1171 case F_UREY_BRADLEY:
1172 fprintf(fp, "thetaA=%15.8e, kthetaA=%15.8e, r13A=%15.8e, kUBA=%15.8e, thetaB=%15.8e, kthetaB=%15.8e, r13B=%15.8e, kUBB=%15.8e\n", iparams->u_b.thetaA, iparams->u_b.kthetaA, iparams->u_b.r13A, iparams->u_b.kUBA, iparams->u_b.thetaB, iparams->u_b.kthetaB, iparams->u_b.r13B, iparams->u_b.kUBB);
1174 case F_QUARTIC_ANGLES:
1175 fprintf(fp, "theta=%15.8e", iparams->qangle.theta);
1176 for (i = 0; i < 5; i++)
1178 fprintf(fp, ", c%c=%15.8e", '0'+i, iparams->qangle.c[i]);
1183 fprintf(fp, "a=%15.8e, b=%15.8e, c=%15.8e\n",
1184 iparams->bham.a, iparams->bham.b, iparams->bham.c);
1189 pr_harm(fp, iparams, "b0", "cb");
1192 pr_harm(fp, iparams, "xi", "cx");
1195 fprintf(fp, "b0A=%15.8e, cbA=%15.8e, betaA=%15.8e, b0B=%15.8e, cbB=%15.8e, betaB=%15.8e\n",
1196 iparams->morse.b0A, iparams->morse.cbA, iparams->morse.betaA,
1197 iparams->morse.b0B, iparams->morse.cbB, iparams->morse.betaB);
1200 fprintf(fp, "b0=%15.8e, kb=%15.8e, kcub=%15.8e\n",
1201 iparams->cubic.b0, iparams->cubic.kb, iparams->cubic.kcub);
1207 fprintf(fp, "bm=%15.8e, kb=%15.8e\n", iparams->fene.bm, iparams->fene.kb);
1210 fprintf(fp, "lowA=%15.8e, up1A=%15.8e, up2A=%15.8e, kA=%15.8e, lowB=%15.8e, up1B=%15.8e, up2B=%15.8e, kB=%15.8e,\n",
1211 iparams->restraint.lowA, iparams->restraint.up1A,
1212 iparams->restraint.up2A, iparams->restraint.kA,
1213 iparams->restraint.lowB, iparams->restraint.up1B,
1214 iparams->restraint.up2B, iparams->restraint.kB);
1220 fprintf(fp, "tab=%d, kA=%15.8e, kB=%15.8e\n",
1221 iparams->tab.table, iparams->tab.kA, iparams->tab.kB);
1223 case F_POLARIZATION:
1224 fprintf(fp, "alpha=%15.8e\n", iparams->polarize.alpha);
1227 fprintf(fp, "alpha=%15.8e drcut=%15.8e khyp=%15.8e\n",
1228 iparams->anharm_polarize.alpha,
1229 iparams->anharm_polarize.drcut,
1230 iparams->anharm_polarize.khyp);
1233 fprintf(fp, "a=%15.8e, alpha1=%15.8e, alpha2=%15.8e, rfac=%15.8e\n",
1234 iparams->thole.a, iparams->thole.alpha1, iparams->thole.alpha2,
1235 iparams->thole.rfac);
1238 fprintf(fp, "al_x=%15.8e, al_y=%15.8e, al_z=%15.8e, rOH=%9.6f, rHH=%9.6f, rOD=%9.6f\n",
1239 iparams->wpol.al_x, iparams->wpol.al_y, iparams->wpol.al_z,
1240 iparams->wpol.rOH, iparams->wpol.rHH, iparams->wpol.rOD);
1243 fprintf(fp, "c6=%15.8e, c12=%15.8e\n", iparams->lj.c6, iparams->lj.c12);
1246 fprintf(fp, "c6A=%15.8e, c12A=%15.8e, c6B=%15.8e, c12B=%15.8e\n",
1247 iparams->lj14.c6A, iparams->lj14.c12A,
1248 iparams->lj14.c6B, iparams->lj14.c12B);
1251 fprintf(fp, "fqq=%15.8e, qi=%15.8e, qj=%15.8e, c6=%15.8e, c12=%15.8e\n",
1253 iparams->ljc14.qi, iparams->ljc14.qj,
1254 iparams->ljc14.c6, iparams->ljc14.c12);
1256 case F_LJC_PAIRS_NB:
1257 fprintf(fp, "qi=%15.8e, qj=%15.8e, c6=%15.8e, c12=%15.8e\n",
1258 iparams->ljcnb.qi, iparams->ljcnb.qj,
1259 iparams->ljcnb.c6, iparams->ljcnb.c12);
1265 fprintf(fp, "phiA=%15.8e, cpA=%15.8e, phiB=%15.8e, cpB=%15.8e, mult=%d\n",
1266 iparams->pdihs.phiA, iparams->pdihs.cpA,
1267 iparams->pdihs.phiB, iparams->pdihs.cpB,
1268 iparams->pdihs.mult);
1271 fprintf(fp, "label=%4d, type=%1d, low=%15.8e, up1=%15.8e, up2=%15.8e, fac=%15.8e)\n",
1272 iparams->disres.label, iparams->disres.type,
1273 iparams->disres.low, iparams->disres.up1,
1274 iparams->disres.up2, iparams->disres.kfac);
1277 fprintf(fp, "ex=%4d, label=%d, power=%4d, c=%15.8e, obs=%15.8e, kfac=%15.8e)\n",
1278 iparams->orires.ex, iparams->orires.label, iparams->orires.power,
1279 iparams->orires.c, iparams->orires.obs, iparams->orires.kfac);
1282 fprintf(fp, "phiA=%15.8e, dphiA=%15.8e, kfacA=%15.8e, phiB=%15.8e, dphiB=%15.8e, kfacB=%15.8e\n",
1283 iparams->dihres.phiA, iparams->dihres.dphiA, iparams->dihres.kfacA,
1284 iparams->dihres.phiB, iparams->dihres.dphiB, iparams->dihres.kfacB);
1287 fprintf(fp, "pos0A=(%15.8e,%15.8e,%15.8e), fcA=(%15.8e,%15.8e,%15.8e), pos0B=(%15.8e,%15.8e,%15.8e), fcB=(%15.8e,%15.8e,%15.8e)\n",
1288 iparams->posres.pos0A[XX], iparams->posres.pos0A[YY],
1289 iparams->posres.pos0A[ZZ], iparams->posres.fcA[XX],
1290 iparams->posres.fcA[YY], iparams->posres.fcA[ZZ],
1291 iparams->posres.pos0B[XX], iparams->posres.pos0B[YY],
1292 iparams->posres.pos0B[ZZ], iparams->posres.fcB[XX],
1293 iparams->posres.fcB[YY], iparams->posres.fcB[ZZ]);
1296 fprintf(fp, "pos0=(%15.8e,%15.8e,%15.8e), geometry=%d, r=%15.8e, k=%15.8e\n",
1297 iparams->fbposres.pos0[XX], iparams->fbposres.pos0[YY],
1298 iparams->fbposres.pos0[ZZ], iparams->fbposres.geom,
1299 iparams->fbposres.r, iparams->fbposres.k);
1302 for (i = 0; i < NR_RBDIHS; i++)
1304 fprintf(fp, "%srbcA[%d]=%15.8e", i == 0 ? "" : ", ", i, iparams->rbdihs.rbcA[i]);
1307 for (i = 0; i < NR_RBDIHS; i++)
1309 fprintf(fp, "%srbcB[%d]=%15.8e", i == 0 ? "" : ", ", i, iparams->rbdihs.rbcB[i]);
1314 /* Use the OPLS -> Ryckaert-Bellemans formula backwards to get the
1315 * OPLS potential constants back.
1317 rbcA = iparams->rbdihs.rbcA;
1318 rbcB = iparams->rbdihs.rbcB;
1320 VA[3] = -0.25*rbcA[4];
1321 VA[2] = -0.5*rbcA[3];
1322 VA[1] = 4.0*VA[3]-rbcA[2];
1323 VA[0] = 3.0*VA[2]-2.0*rbcA[1];
1325 VB[3] = -0.25*rbcB[4];
1326 VB[2] = -0.5*rbcB[3];
1327 VB[1] = 4.0*VB[3]-rbcB[2];
1328 VB[0] = 3.0*VB[2]-2.0*rbcB[1];
1330 for (i = 0; i < NR_FOURDIHS; i++)
1332 fprintf(fp, "%sFourA[%d]=%15.8e", i == 0 ? "" : ", ", i, VA[i]);
1335 for (i = 0; i < NR_FOURDIHS; i++)
1337 fprintf(fp, "%sFourB[%d]=%15.8e", i == 0 ? "" : ", ", i, VB[i]);
1344 fprintf(fp, "dA=%15.8e, dB=%15.8e\n", iparams->constr.dA, iparams->constr.dB);
1347 fprintf(fp, "doh=%15.8e, dhh=%15.8e\n", iparams->settle.doh,
1348 iparams->settle.dhh);
1351 fprintf(fp, "a=%15.8e\n", iparams->vsite.a);
1356 fprintf(fp, "a=%15.8e, b=%15.8e\n", iparams->vsite.a, iparams->vsite.b);
1361 fprintf(fp, "a=%15.8e, b=%15.8e, c=%15.8e\n",
1362 iparams->vsite.a, iparams->vsite.b, iparams->vsite.c);
1365 fprintf(fp, "n=%2d, a=%15.8e\n", iparams->vsiten.n, iparams->vsiten.a);
1370 fprintf(fp, "sar=%15.8e, st=%15.8e, pi=%15.8e, gbr=%15.8e, bmlt=%15.8e\n", iparams->gb.sar, iparams->gb.st, iparams->gb.pi, iparams->gb.gbr, iparams->gb.bmlt);
1373 fprintf(fp, "cmapA=%1d, cmapB=%1d\n", iparams->cmap.cmapA, iparams->cmap.cmapB);
1376 pr_harm(fp, iparams, "ktheta", "costheta0");
1379 fprintf(fp, "phiA=%15.8e, cpA=%15.8e",
1380 iparams->pdihs.phiA, iparams->pdihs.cpA);
1383 fprintf(fp, "kphi=%15.8e", iparams->cbtdihs.cbtcA[0]);
1384 for (i = 1; i < NR_CBTDIHS; i++)
1386 fprintf(fp, ", cbtcA[%d]=%15.8e", i-1, iparams->cbtdihs.cbtcA[i]);
1391 gmx_fatal(FARGS, "unknown function type %d (%s) in %s line %d",
1392 ftype, interaction_function[ftype].name, __FILE__, __LINE__);
1396 void pr_ilist(FILE *fp, int indent, const char *title,
1397 t_functype *functype, t_ilist *ilist, gmx_bool bShowNumbers)
1399 int i, j, k, type, ftype;
1402 if (available(fp, ilist, indent, title) && ilist->nr > 0)
1404 indent = pr_title(fp, indent, title);
1405 (void) pr_indent(fp, indent);
1406 fprintf(fp, "nr: %d\n", ilist->nr);
1409 (void) pr_indent(fp, indent);
1410 fprintf(fp, "iatoms:\n");
1411 iatoms = ilist->iatoms;
1412 for (i = j = 0; i < ilist->nr; )
1415 (void) pr_indent(fp, indent+INDENT);
1417 ftype = functype[type];
1418 (void) fprintf(fp, "%d type=%d (%s)",
1419 bShowNumbers ? j : -1, bShowNumbers ? type : -1,
1420 interaction_function[ftype].name);
1422 for (k = 0; k < interaction_function[ftype].nratoms; k++)
1424 (void) fprintf(fp, " %d", *(iatoms++));
1426 (void) fprintf(fp, "\n");
1427 i += 1+interaction_function[ftype].nratoms;
1429 fprintf(fp, "%5d%5d\n", i, iatoms[i]);
1437 static void pr_cmap(FILE *fp, int indent, const char *title,
1438 gmx_cmap_t *cmap_grid, gmx_bool bShowNumbers)
1443 dx = 360.0 / cmap_grid->grid_spacing;
1444 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1446 if (available(fp, cmap_grid, indent, title))
1448 fprintf(fp, "%s\n", title);
1450 for (i = 0; i < cmap_grid->ngrid; i++)
1453 fprintf(fp, "%8s %8s %8s %8s\n", "V", "dVdx", "dVdy", "d2dV");
1455 fprintf(fp, "grid[%3d]={\n", bShowNumbers ? i : -1);
1457 for (j = 0; j < nelem; j++)
1459 if ( (j%cmap_grid->grid_spacing) == 0)
1461 fprintf(fp, "%8.1f\n", idx);
1465 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j*4]);
1466 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j*4+1]);
1467 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j*4+2]);
1468 fprintf(fp, "%8.3f\n", cmap_grid->cmapdata[i].cmap[j*4+3]);
1476 void pr_ffparams(FILE *fp, int indent, const char *title,
1477 gmx_ffparams_t *ffparams,
1478 gmx_bool bShowNumbers)
1482 indent = pr_title(fp, indent, title);
1483 (void) pr_indent(fp, indent);
1484 (void) fprintf(fp, "atnr=%d\n", ffparams->atnr);
1485 (void) pr_indent(fp, indent);
1486 (void) fprintf(fp, "ntypes=%d\n", ffparams->ntypes);
1487 for (i = 0; i < ffparams->ntypes; i++)
1489 (void) pr_indent(fp, indent+INDENT);
1490 (void) fprintf(fp, "functype[%d]=%s, ",
1491 bShowNumbers ? i : -1,
1492 interaction_function[ffparams->functype[i]].name);
1493 pr_iparams(fp, ffparams->functype[i], &ffparams->iparams[i]);
1495 (void) pr_double(fp, indent, "reppow", ffparams->reppow);
1496 (void) pr_real(fp, indent, "fudgeQQ", ffparams->fudgeQQ);
1497 pr_cmap(fp, indent, "cmap", &ffparams->cmap_grid, bShowNumbers);
1500 void pr_idef(FILE *fp, int indent, const char *title, t_idef *idef, gmx_bool bShowNumbers)
1504 if (available(fp, idef, indent, title))
1506 indent = pr_title(fp, indent, title);
1507 (void) pr_indent(fp, indent);
1508 (void) fprintf(fp, "atnr=%d\n", idef->atnr);
1509 (void) pr_indent(fp, indent);
1510 (void) fprintf(fp, "ntypes=%d\n", idef->ntypes);
1511 for (i = 0; i < idef->ntypes; i++)
1513 (void) pr_indent(fp, indent+INDENT);
1514 (void) fprintf(fp, "functype[%d]=%s, ",
1515 bShowNumbers ? i : -1,
1516 interaction_function[idef->functype[i]].name);
1517 pr_iparams(fp, idef->functype[i], &idef->iparams[i]);
1519 (void) pr_real(fp, indent, "fudgeQQ", idef->fudgeQQ);
1521 for (j = 0; (j < F_NRE); j++)
1523 pr_ilist(fp, indent, interaction_function[j].longname,
1524 idef->functype, &idef->il[j], bShowNumbers);
1529 static int pr_block_title(FILE *fp, int indent, const char *title, t_block *block)
1533 if (available(fp, block, indent, title))
1535 indent = pr_title(fp, indent, title);
1536 (void) pr_indent(fp, indent);
1537 (void) fprintf(fp, "nr=%d\n", block->nr);
1542 static int pr_blocka_title(FILE *fp, int indent, const char *title, t_blocka *block)
1546 if (available(fp, block, indent, title))
1548 indent = pr_title(fp, indent, title);
1549 (void) pr_indent(fp, indent);
1550 (void) fprintf(fp, "nr=%d\n", block->nr);
1551 (void) pr_indent(fp, indent);
1552 (void) fprintf(fp, "nra=%d\n", block->nra);
1557 static void low_pr_blocka(FILE *fp, int indent, const char *title, t_blocka *block, gmx_bool bShowNumbers)
1561 if (available(fp, block, indent, title))
1563 indent = pr_blocka_title(fp, indent, title, block);
1564 for (i = 0; i <= block->nr; i++)
1566 (void) pr_indent(fp, indent+INDENT);
1567 (void) fprintf(fp, "%s->index[%d]=%d\n",
1568 title, bShowNumbers ? i : -1, block->index[i]);
1570 for (i = 0; i < block->nra; i++)
1572 (void) pr_indent(fp, indent+INDENT);
1573 (void) fprintf(fp, "%s->a[%d]=%d\n",
1574 title, bShowNumbers ? i : -1, block->a[i]);
1579 void pr_block(FILE *fp, int indent, const char *title, t_block *block, gmx_bool bShowNumbers)
1581 int i, j, ok, size, start, end;
1583 if (available(fp, block, indent, title))
1585 indent = pr_block_title(fp, indent, title, block);
1588 if ((ok = (block->index[start] == 0)) == 0)
1590 (void) fprintf(fp, "block->index[%d] should be 0\n", start);
1594 for (i = 0; i < block->nr; i++)
1596 end = block->index[i+1];
1597 size = pr_indent(fp, indent);
1600 size += fprintf(fp, "%s[%d]={}\n", title, i);
1604 size += fprintf(fp, "%s[%d]={%d..%d}\n",
1605 title, bShowNumbers ? i : -1,
1606 bShowNumbers ? start : -1, bShowNumbers ? end-1 : -1);
1614 void pr_blocka(FILE *fp, int indent, const char *title, t_blocka *block, gmx_bool bShowNumbers)
1616 int i, j, ok, size, start, end;
1618 if (available(fp, block, indent, title))
1620 indent = pr_blocka_title(fp, indent, title, block);
1623 if ((ok = (block->index[start] == 0)) == 0)
1625 (void) fprintf(fp, "block->index[%d] should be 0\n", start);
1629 for (i = 0; i < block->nr; i++)
1631 end = block->index[i+1];
1632 size = pr_indent(fp, indent);
1635 size += fprintf(fp, "%s[%d]={", title, i);
1639 size += fprintf(fp, "%s[%d][%d..%d]={",
1640 title, bShowNumbers ? i : -1,
1641 bShowNumbers ? start : -1, bShowNumbers ? end-1 : -1);
1643 for (j = start; j < end; j++)
1647 size += fprintf(fp, ", ");
1649 if ((size) > (USE_WIDTH))
1651 (void) fprintf(fp, "\n");
1652 size = pr_indent(fp, indent+INDENT);
1654 size += fprintf(fp, "%d", block->a[j]);
1656 (void) fprintf(fp, "}\n");
1660 if ((end != block->nra) || (!ok))
1662 (void) pr_indent(fp, indent);
1663 (void) fprintf(fp, "tables inconsistent, dumping complete tables:\n");
1664 low_pr_blocka(fp, indent, title, block, bShowNumbers);
1669 static void pr_strings(FILE *fp, int indent, const char *title, char ***nm, int n, gmx_bool bShowNumbers)
1673 if (available(fp, nm, indent, title))
1675 indent = pr_title_n(fp, indent, title, n);
1676 for (i = 0; i < n; i++)
1678 (void) pr_indent(fp, indent);
1679 (void) fprintf(fp, "%s[%d]={name=\"%s\"}\n",
1680 title, bShowNumbers ? i : -1, *(nm[i]));
1685 static void pr_strings2(FILE *fp, int indent, const char *title,
1686 char ***nm, char ***nmB, int n, gmx_bool bShowNumbers)
1690 if (available(fp, nm, indent, title))
1692 indent = pr_title_n(fp, indent, title, n);
1693 for (i = 0; i < n; i++)
1695 (void) pr_indent(fp, indent);
1696 (void) fprintf(fp, "%s[%d]={name=\"%s\",nameB=\"%s\"}\n",
1697 title, bShowNumbers ? i : -1, *(nm[i]), *(nmB[i]));
1702 static void pr_resinfo(FILE *fp, int indent, const char *title, t_resinfo *resinfo, int n, gmx_bool bShowNumbers)
1706 if (available(fp, resinfo, indent, title))
1708 indent = pr_title_n(fp, indent, title, n);
1709 for (i = 0; i < n; i++)
1711 (void) pr_indent(fp, indent);
1712 (void) fprintf(fp, "%s[%d]={name=\"%s\", nr=%d, ic='%c'}\n",
1713 title, bShowNumbers ? i : -1,
1714 *(resinfo[i].name), resinfo[i].nr,
1715 (resinfo[i].ic == '\0') ? ' ' : resinfo[i].ic);
1720 static void pr_atom(FILE *fp, int indent, const char *title, t_atom *atom, int n)
1724 if (available(fp, atom, indent, title))
1726 indent = pr_title_n(fp, indent, title, n);
1727 for (i = 0; i < n; i++)
1729 (void) pr_indent(fp, indent);
1730 fprintf(fp, "%s[%6d]={type=%3d, typeB=%3d, ptype=%8s, m=%12.5e, "
1731 "q=%12.5e, mB=%12.5e, qB=%12.5e, resind=%5d, atomnumber=%3d}\n",
1732 title, i, atom[i].type, atom[i].typeB, ptype_str[atom[i].ptype],
1733 atom[i].m, atom[i].q, atom[i].mB, atom[i].qB,
1734 atom[i].resind, atom[i].atomnumber);
1739 static void pr_grps(FILE *fp, const char *title, t_grps grps[], char **grpname[])
1743 for (i = 0; (i < egcNR); i++)
1745 fprintf(fp, "%s[%-12s] nr=%d, name=[", title, gtypes[i], grps[i].nr);
1746 for (j = 0; (j < grps[i].nr); j++)
1748 fprintf(fp, " %s", *(grpname[grps[i].nm_ind[j]]));
1754 static void pr_groups(FILE *fp, int indent,
1755 gmx_groups_t *groups,
1756 gmx_bool bShowNumbers)
1761 pr_grps(fp, "grp", groups->grps, groups->grpname);
1762 pr_strings(fp, indent, "grpname", groups->grpname, groups->ngrpname, bShowNumbers);
1764 (void) pr_indent(fp, indent);
1765 fprintf(fp, "groups ");
1766 for (g = 0; g < egcNR; g++)
1768 printf(" %5.5s", gtypes[g]);
1772 (void) pr_indent(fp, indent);
1773 fprintf(fp, "allocated ");
1775 for (g = 0; g < egcNR; g++)
1777 printf(" %5d", groups->ngrpnr[g]);
1778 nat_max = max(nat_max, groups->ngrpnr[g]);
1784 (void) pr_indent(fp, indent);
1785 fprintf(fp, "groupnr[%5s] =", "*");
1786 for (g = 0; g < egcNR; g++)
1788 fprintf(fp, " %3d ", 0);
1794 for (i = 0; i < nat_max; i++)
1796 (void) pr_indent(fp, indent);
1797 fprintf(fp, "groupnr[%5d] =", i);
1798 for (g = 0; g < egcNR; g++)
1800 fprintf(fp, " %3d ",
1801 groups->grpnr[g] ? groups->grpnr[g][i] : 0);
1808 void pr_atoms(FILE *fp, int indent, const char *title, t_atoms *atoms,
1809 gmx_bool bShownumbers)
1811 if (available(fp, atoms, indent, title))
1813 indent = pr_title(fp, indent, title);
1814 pr_atom(fp, indent, "atom", atoms->atom, atoms->nr);
1815 pr_strings(fp, indent, "atom", atoms->atomname, atoms->nr, bShownumbers);
1816 pr_strings2(fp, indent, "type", atoms->atomtype, atoms->atomtypeB, atoms->nr, bShownumbers);
1817 pr_resinfo(fp, indent, "residue", atoms->resinfo, atoms->nres, bShownumbers);
1822 void pr_atomtypes(FILE *fp, int indent, const char *title, t_atomtypes *atomtypes,
1823 gmx_bool bShowNumbers)
1826 if (available(fp, atomtypes, indent, title))
1828 indent = pr_title(fp, indent, title);
1829 for (i = 0; i < atomtypes->nr; i++)
1831 pr_indent(fp, indent);
1833 "atomtype[%3d]={radius=%12.5e, volume=%12.5e, gb_radius=%12.5e, surftens=%12.5e, atomnumber=%4d, S_hct=%12.5e)}\n",
1834 bShowNumbers ? i : -1, atomtypes->radius[i], atomtypes->vol[i],
1835 atomtypes->gb_radius[i],
1836 atomtypes->surftens[i], atomtypes->atomnumber[i], atomtypes->S_hct[i]);
1841 static void pr_moltype(FILE *fp, int indent, const char *title,
1842 gmx_moltype_t *molt, int n,
1843 gmx_ffparams_t *ffparams,
1844 gmx_bool bShowNumbers)
1848 indent = pr_title_n(fp, indent, title, n);
1849 (void) pr_indent(fp, indent);
1850 (void) fprintf(fp, "name=\"%s\"\n", *(molt->name));
1851 pr_atoms(fp, indent, "atoms", &(molt->atoms), bShowNumbers);
1852 pr_block(fp, indent, "cgs", &molt->cgs, bShowNumbers);
1853 pr_blocka(fp, indent, "excls", &molt->excls, bShowNumbers);
1854 for (j = 0; (j < F_NRE); j++)
1856 pr_ilist(fp, indent, interaction_function[j].longname,
1857 ffparams->functype, &molt->ilist[j], bShowNumbers);
1861 static void pr_molblock(FILE *fp, int indent, const char *title,
1862 gmx_molblock_t *molb, int n,
1863 gmx_moltype_t *molt)
1865 indent = pr_title_n(fp, indent, title, n);
1866 (void) pr_indent(fp, indent);
1867 (void) fprintf(fp, "%-20s = %d \"%s\"\n",
1868 "moltype", molb->type, *(molt[molb->type].name));
1869 pr_int(fp, indent, "#molecules", molb->nmol);
1870 pr_int(fp, indent, "#atoms_mol", molb->natoms_mol);
1871 pr_int(fp, indent, "#posres_xA", molb->nposres_xA);
1872 if (molb->nposres_xA > 0)
1874 pr_rvecs(fp, indent, "posres_xA", molb->posres_xA, molb->nposres_xA);
1876 pr_int(fp, indent, "#posres_xB", molb->nposres_xB);
1877 if (molb->nposres_xB > 0)
1879 pr_rvecs(fp, indent, "posres_xB", molb->posres_xB, molb->nposres_xB);
1883 void pr_mtop(FILE *fp, int indent, const char *title, gmx_mtop_t *mtop,
1884 gmx_bool bShowNumbers)
1888 if (available(fp, mtop, indent, title))
1890 indent = pr_title(fp, indent, title);
1891 (void) pr_indent(fp, indent);
1892 (void) fprintf(fp, "name=\"%s\"\n", *(mtop->name));
1893 pr_int(fp, indent, "#atoms", mtop->natoms);
1894 pr_int(fp, indent, "#molblock", mtop->nmolblock);
1895 for (mb = 0; mb < mtop->nmolblock; mb++)
1897 pr_molblock(fp, indent, "molblock", &mtop->molblock[mb], mb, mtop->moltype);
1899 pr_str(fp, indent, "bIntermolecularInteractions", EBOOL(mtop->bIntermolecularInteractions));
1900 if (mtop->bIntermolecularInteractions)
1902 for (j = 0; (j < F_NRE); j++)
1904 pr_ilist(fp, indent, interaction_function[j].longname,
1905 mtop->ffparams.functype,
1906 &mtop->intermolecular_ilist[j], bShowNumbers);
1909 pr_ffparams(fp, indent, "ffparams", &(mtop->ffparams), bShowNumbers);
1910 pr_atomtypes(fp, indent, "atomtypes", &(mtop->atomtypes), bShowNumbers);
1911 for (mt = 0; mt < mtop->nmoltype; mt++)
1913 pr_moltype(fp, indent, "moltype", &mtop->moltype[mt], mt,
1914 &mtop->ffparams, bShowNumbers);
1916 pr_groups(fp, indent, &mtop->groups, bShowNumbers);
1920 void pr_top(FILE *fp, int indent, const char *title, t_topology *top, gmx_bool bShowNumbers)
1922 if (available(fp, top, indent, title))
1924 indent = pr_title(fp, indent, title);
1925 (void) pr_indent(fp, indent);
1926 (void) fprintf(fp, "name=\"%s\"\n", *(top->name));
1927 pr_atoms(fp, indent, "atoms", &(top->atoms), bShowNumbers);
1928 pr_atomtypes(fp, indent, "atomtypes", &(top->atomtypes), bShowNumbers);
1929 pr_block(fp, indent, "cgs", &top->cgs, bShowNumbers);
1930 pr_block(fp, indent, "mols", &top->mols, bShowNumbers);
1931 pr_str(fp, indent, "bIntermolecularInteractions", EBOOL(top->bIntermolecularInteractions));
1932 pr_blocka(fp, indent, "excls", &top->excls, bShowNumbers);
1933 pr_idef(fp, indent, "idef", &top->idef, bShowNumbers);
1937 void pr_header(FILE *fp, int indent, const char *title, t_tpxheader *sh)
1941 if (available(fp, sh, indent, title))
1943 indent = pr_title(fp, indent, title);
1944 pr_indent(fp, indent);
1945 fprintf(fp, "bIr = %spresent\n", sh->bIr ? "" : "not ");
1946 pr_indent(fp, indent);
1947 fprintf(fp, "bBox = %spresent\n", sh->bBox ? "" : "not ");
1948 pr_indent(fp, indent);
1949 fprintf(fp, "bTop = %spresent\n", sh->bTop ? "" : "not ");
1950 pr_indent(fp, indent);
1951 fprintf(fp, "bX = %spresent\n", sh->bX ? "" : "not ");
1952 pr_indent(fp, indent);
1953 fprintf(fp, "bV = %spresent\n", sh->bV ? "" : "not ");
1954 pr_indent(fp, indent);
1955 fprintf(fp, "bF = %spresent\n", sh->bF ? "" : "not ");
1957 pr_indent(fp, indent);
1958 fprintf(fp, "natoms = %d\n", sh->natoms);
1959 pr_indent(fp, indent);
1960 fprintf(fp, "lambda = %e\n", sh->lambda);
1964 void pr_commrec(FILE *fp, int indent, t_commrec *cr)
1966 pr_indent(fp, indent);
1967 fprintf(fp, "commrec:\n");
1969 pr_indent(fp, indent);
1970 fprintf(fp, "rank = %d\n", cr->nodeid);
1971 pr_indent(fp, indent);
1972 fprintf(fp, "number of ranks = %d\n", cr->nnodes);
1973 pr_indent(fp, indent);
1974 fprintf(fp, "PME-only ranks = %d\n", cr->npmenodes);
1976 pr_indent(fp,indent);
1977 fprintf(fp,"threadid = %d\n",cr->threadid);
1978 pr_indent(fp,indent);
1979 fprintf(fp,"nthreads = %d\n",cr->nthreads);