2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
45 #include "gromacs/utility/smalloc.h"
47 #include "gromacs/fileio/enxio.h"
54 #include "mtop_util.h"
56 #include "gromacs/fileio/gmxfio.h"
59 #include "mdebin_bar.h"
62 static const char *conrmsd_nm[] = { "Constr. rmsd", "Constr.2 rmsd" };
64 static const char *boxs_nm[] = { "Box-X", "Box-Y", "Box-Z" };
66 static const char *tricl_boxs_nm[] = {
67 "Box-XX", "Box-YY", "Box-ZZ",
68 "Box-YX", "Box-ZX", "Box-ZY"
71 static const char *vol_nm[] = { "Volume" };
73 static const char *dens_nm[] = {"Density" };
75 static const char *pv_nm[] = {"pV" };
77 static const char *enthalpy_nm[] = {"Enthalpy" };
79 static const char *boxvel_nm[] = {
80 "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
81 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY"
84 #define NBOXS asize(boxs_nm)
85 #define NTRICLBOXS asize(tricl_boxs_nm)
87 t_mdebin *init_mdebin(ener_file_t fp_ene,
88 const gmx_mtop_t *mtop,
92 const char *ener_nm[F_NRE];
93 static const char *vir_nm[] = {
94 "Vir-XX", "Vir-XY", "Vir-XZ",
95 "Vir-YX", "Vir-YY", "Vir-YZ",
96 "Vir-ZX", "Vir-ZY", "Vir-ZZ"
98 static const char *sv_nm[] = {
99 "ShakeVir-XX", "ShakeVir-XY", "ShakeVir-XZ",
100 "ShakeVir-YX", "ShakeVir-YY", "ShakeVir-YZ",
101 "ShakeVir-ZX", "ShakeVir-ZY", "ShakeVir-ZZ"
103 static const char *fv_nm[] = {
104 "ForceVir-XX", "ForceVir-XY", "ForceVir-XZ",
105 "ForceVir-YX", "ForceVir-YY", "ForceVir-YZ",
106 "ForceVir-ZX", "ForceVir-ZY", "ForceVir-ZZ"
108 static const char *pres_nm[] = {
109 "Pres-XX", "Pres-XY", "Pres-XZ",
110 "Pres-YX", "Pres-YY", "Pres-YZ",
111 "Pres-ZX", "Pres-ZY", "Pres-ZZ"
113 static const char *surft_nm[] = {
116 static const char *mu_nm[] = {
117 "Mu-X", "Mu-Y", "Mu-Z"
119 static const char *vcos_nm[] = {
122 static const char *visc_nm[] = {
125 static const char *baro_nm[] = {
130 const gmx_groups_t *groups;
135 int i, j, ni, nj, n, nh, k, kk, ncon, nset;
136 gmx_bool bBHAM, bNoseHoover, b14;
145 if (EI_DYNAMICS(ir->eI))
147 md->delta_t = ir->delta_t;
154 groups = &mtop->groups;
156 bBHAM = (mtop->ffparams.functype[0] == F_BHAM);
157 b14 = (gmx_mtop_ftype_count(mtop, F_LJ14) > 0 ||
158 gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0);
160 ncon = gmx_mtop_ftype_count(mtop, F_CONSTR);
161 nset = gmx_mtop_ftype_count(mtop, F_SETTLE);
162 md->bConstr = (ncon > 0 || nset > 0);
163 md->bConstrVir = FALSE;
166 if (ncon > 0 && ir->eConstrAlg == econtLINCS)
177 md->bConstrVir = (getenv("GMX_CONSTRAINTVIR") != NULL);
184 /* Energy monitoring */
185 for (i = 0; i < egNR; i++)
187 md->bEInd[i] = FALSE;
190 for (i = 0; i < F_NRE; i++)
192 md->bEner[i] = FALSE;
195 md->bEner[i] = !bBHAM;
197 else if (i == F_BHAM)
199 md->bEner[i] = bBHAM;
203 md->bEner[i] = ir->bQMMM;
205 else if (i == F_COUL_LR)
207 md->bEner[i] = (ir->rcoulomb > ir->rlist);
209 else if (i == F_LJ_LR)
211 md->bEner[i] = (!bBHAM && ir->rvdw > ir->rlist);
213 else if (i == F_BHAM_LR)
215 md->bEner[i] = (bBHAM && ir->rvdw > ir->rlist);
217 else if (i == F_RF_EXCL)
219 md->bEner[i] = (EEL_RF(ir->coulombtype) && ir->coulombtype != eelRF_NEC && ir->cutoff_scheme == ecutsGROUP);
221 else if (i == F_COUL_RECIP)
223 md->bEner[i] = EEL_FULL(ir->coulombtype);
225 else if (i == F_LJ_RECIP)
227 md->bEner[i] = EVDW_PME(ir->vdwtype);
229 else if (i == F_LJ14)
233 else if (i == F_COUL14)
237 else if (i == F_LJC14_Q || i == F_LJC_PAIRS_NB)
239 md->bEner[i] = FALSE;
241 else if ((i == F_DVDL_COUL && ir->fepvals->separate_dvdl[efptCOUL]) ||
242 (i == F_DVDL_VDW && ir->fepvals->separate_dvdl[efptVDW]) ||
243 (i == F_DVDL_BONDED && ir->fepvals->separate_dvdl[efptBONDED]) ||
244 (i == F_DVDL_RESTRAINT && ir->fepvals->separate_dvdl[efptRESTRAINT]) ||
245 (i == F_DKDL && ir->fepvals->separate_dvdl[efptMASS]) ||
246 (i == F_DVDL && ir->fepvals->separate_dvdl[efptFEP]))
248 md->bEner[i] = (ir->efep != efepNO);
250 else if ((interaction_function[i].flags & IF_VSITE) ||
251 (i == F_CONSTR) || (i == F_CONSTRNC) || (i == F_SETTLE))
253 md->bEner[i] = FALSE;
255 else if ((i == F_COUL_SR) || (i == F_EPOT) || (i == F_PRES) || (i == F_EQM))
259 else if ((i == F_GBPOL) && ir->implicit_solvent == eisGBSA)
263 else if ((i == F_NPSOLVATION) && ir->implicit_solvent == eisGBSA && (ir->sa_algorithm != esaNO))
267 else if ((i == F_GB12) || (i == F_GB13) || (i == F_GB14))
269 md->bEner[i] = FALSE;
271 else if ((i == F_ETOT) || (i == F_EKIN) || (i == F_TEMP))
273 md->bEner[i] = EI_DYNAMICS(ir->eI);
275 else if (i == F_DISPCORR || i == F_PDISPCORR)
277 md->bEner[i] = (ir->eDispCorr != edispcNO);
279 else if (i == F_DISRESVIOL)
281 md->bEner[i] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
283 else if (i == F_ORIRESDEV)
285 md->bEner[i] = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
287 else if (i == F_CONNBONDS)
289 md->bEner[i] = FALSE;
291 else if (i == F_COM_PULL)
293 md->bEner[i] = (ir->ePull == epullUMBRELLA || ir->ePull == epullCONST_F || ir->bRot);
295 else if (i == F_ECONSERVED)
297 md->bEner[i] = ((ir->etc == etcNOSEHOOVER || ir->etc == etcVRESCALE) &&
298 (ir->epc == epcNO || ir->epc == epcMTTK));
302 md->bEner[i] = (gmx_mtop_ftype_count(mtop, i) > 0);
306 /* for adress simulations, most energy terms are not meaningfull, and thus disabled*/
307 if (ir->bAdress && !debug)
309 for (i = 0; i < F_NRE; i++)
311 md->bEner[i] = FALSE;
328 for (i = 0; i < F_NRE; i++)
332 ener_nm[md->f_nre] = interaction_function[i].longname;
338 md->bDiagPres = !TRICLINIC(ir->ref_p);
339 md->ref_p = (ir->ref_p[XX][XX]+ir->ref_p[YY][YY]+ir->ref_p[ZZ][ZZ])/DIM;
340 md->bTricl = TRICLINIC(ir->compress) || TRICLINIC(ir->deform);
341 md->bDynBox = DYNAMIC_BOX(*ir);
343 md->bNHC_trotter = IR_NVT_TROTTER(ir);
344 md->bPrintNHChains = ir->bPrintNHChains;
345 md->bMTTK = (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir));
346 md->bMu = NEED_MUTOT(*ir);
348 md->ebin = mk_ebin();
349 /* Pass NULL for unit to let get_ebin_space determine the units
350 * for interaction_function[i].longname
352 md->ie = get_ebin_space(md->ebin, md->f_nre, ener_nm, NULL);
355 /* This should be called directly after the call for md->ie,
356 * such that md->iconrmsd follows directly in the list.
358 md->iconrmsd = get_ebin_space(md->ebin, md->nCrmsd, conrmsd_nm, "");
362 md->ib = get_ebin_space(md->ebin,
363 md->bTricl ? NTRICLBOXS : NBOXS,
364 md->bTricl ? tricl_boxs_nm : boxs_nm,
366 md->ivol = get_ebin_space(md->ebin, 1, vol_nm, unit_volume);
367 md->idens = get_ebin_space(md->ebin, 1, dens_nm, unit_density_SI);
370 md->ipv = get_ebin_space(md->ebin, 1, pv_nm, unit_energy);
371 md->ienthalpy = get_ebin_space(md->ebin, 1, enthalpy_nm, unit_energy);
376 md->isvir = get_ebin_space(md->ebin, asize(sv_nm), sv_nm, unit_energy);
377 md->ifvir = get_ebin_space(md->ebin, asize(fv_nm), fv_nm, unit_energy);
381 md->ivir = get_ebin_space(md->ebin, asize(vir_nm), vir_nm, unit_energy);
385 md->ipres = get_ebin_space(md->ebin, asize(pres_nm), pres_nm, unit_pres_bar);
389 md->isurft = get_ebin_space(md->ebin, asize(surft_nm), surft_nm,
392 if (md->epc == epcPARRINELLORAHMAN || md->epc == epcMTTK)
394 md->ipc = get_ebin_space(md->ebin, md->bTricl ? 6 : 3,
395 boxvel_nm, unit_vel);
399 md->imu = get_ebin_space(md->ebin, asize(mu_nm), mu_nm, unit_dipole_D);
401 if (ir->cos_accel != 0)
403 md->ivcos = get_ebin_space(md->ebin, asize(vcos_nm), vcos_nm, unit_vel);
404 md->ivisc = get_ebin_space(md->ebin, asize(visc_nm), visc_nm,
408 /* Energy monitoring */
409 for (i = 0; i < egNR; i++)
411 md->bEInd[i] = FALSE;
413 md->bEInd[egCOULSR] = TRUE;
414 md->bEInd[egLJSR ] = TRUE;
416 if (ir->rcoulomb > ir->rlist)
418 md->bEInd[egCOULLR] = TRUE;
422 if (ir->rvdw > ir->rlist)
424 md->bEInd[egLJLR] = TRUE;
429 md->bEInd[egLJSR] = FALSE;
430 md->bEInd[egBHAMSR] = TRUE;
431 if (ir->rvdw > ir->rlist)
433 md->bEInd[egBHAMLR] = TRUE;
438 md->bEInd[egLJ14] = TRUE;
439 md->bEInd[egCOUL14] = TRUE;
442 for (i = 0; (i < egNR); i++)
450 n = groups->grps[egcENER].nr;
451 /* for adress simulations, most energy terms are not meaningfull, and thus disabled*/
454 /*standard simulation*/
456 md->nE = (n*(n+1))/2;
460 /*AdResS simulation*/
467 snew(md->igrp, md->nE);
472 for (k = 0; (k < md->nEc); k++)
474 snew(gnm[k], STRLEN);
476 for (i = 0; (i < groups->grps[egcENER].nr); i++)
478 ni = groups->grps[egcENER].nm_ind[i];
479 for (j = i; (j < groups->grps[egcENER].nr); j++)
481 nj = groups->grps[egcENER].nm_ind[j];
482 for (k = kk = 0; (k < egNR); k++)
486 sprintf(gnm[kk], "%s:%s-%s", egrp_nm[k],
487 *(groups->grpname[ni]), *(groups->grpname[nj]));
491 md->igrp[n] = get_ebin_space(md->ebin, md->nEc,
492 (const char **)gnm, unit_energy);
496 for (k = 0; (k < md->nEc); k++)
504 gmx_incons("Number of energy terms wrong");
508 md->nTC = groups->grps[egcTC].nr;
509 md->nNHC = ir->opts.nhchainlength; /* shorthand for number of NH chains */
512 md->nTCP = 1; /* assume only one possible coupling system for barostat
519 if (md->etc == etcNOSEHOOVER)
521 if (md->bNHC_trotter)
523 md->mde_n = 2*md->nNHC*md->nTC;
527 md->mde_n = 2*md->nTC;
529 if (md->epc == epcMTTK)
531 md->mdeb_n = 2*md->nNHC*md->nTCP;
540 snew(md->tmp_r, md->mde_n);
541 snew(md->tmp_v, md->mde_n);
542 snew(md->grpnms, md->mde_n);
545 for (i = 0; (i < md->nTC); i++)
547 ni = groups->grps[egcTC].nm_ind[i];
548 sprintf(buf, "T-%s", *(groups->grpname[ni]));
549 grpnms[i] = strdup(buf);
551 md->itemp = get_ebin_space(md->ebin, md->nTC, (const char **)grpnms,
554 if (md->etc == etcNOSEHOOVER)
556 if (md->bPrintNHChains)
558 if (md->bNHC_trotter)
560 for (i = 0; (i < md->nTC); i++)
562 ni = groups->grps[egcTC].nm_ind[i];
563 bufi = *(groups->grpname[ni]);
564 for (j = 0; (j < md->nNHC); j++)
566 sprintf(buf, "Xi-%d-%s", j, bufi);
567 grpnms[2*(i*md->nNHC+j)] = strdup(buf);
568 sprintf(buf, "vXi-%d-%s", j, bufi);
569 grpnms[2*(i*md->nNHC+j)+1] = strdup(buf);
572 md->itc = get_ebin_space(md->ebin, md->mde_n,
573 (const char **)grpnms, unit_invtime);
576 for (i = 0; (i < md->nTCP); i++)
578 bufi = baro_nm[0]; /* All barostat DOF's together for now. */
579 for (j = 0; (j < md->nNHC); j++)
581 sprintf(buf, "Xi-%d-%s", j, bufi);
582 grpnms[2*(i*md->nNHC+j)] = strdup(buf);
583 sprintf(buf, "vXi-%d-%s", j, bufi);
584 grpnms[2*(i*md->nNHC+j)+1] = strdup(buf);
587 md->itcb = get_ebin_space(md->ebin, md->mdeb_n,
588 (const char **)grpnms, unit_invtime);
593 for (i = 0; (i < md->nTC); i++)
595 ni = groups->grps[egcTC].nm_ind[i];
596 bufi = *(groups->grpname[ni]);
597 sprintf(buf, "Xi-%s", bufi);
598 grpnms[2*i] = strdup(buf);
599 sprintf(buf, "vXi-%s", bufi);
600 grpnms[2*i+1] = strdup(buf);
602 md->itc = get_ebin_space(md->ebin, md->mde_n,
603 (const char **)grpnms, unit_invtime);
607 else if (md->etc == etcBERENDSEN || md->etc == etcYES ||
608 md->etc == etcVRESCALE)
610 for (i = 0; (i < md->nTC); i++)
612 ni = groups->grps[egcTC].nm_ind[i];
613 sprintf(buf, "Lamb-%s", *(groups->grpname[ni]));
614 grpnms[i] = strdup(buf);
616 md->itc = get_ebin_space(md->ebin, md->mde_n, (const char **)grpnms, "");
622 md->nU = groups->grps[egcACC].nr;
625 snew(grpnms, 3*md->nU);
626 for (i = 0; (i < md->nU); i++)
628 ni = groups->grps[egcACC].nm_ind[i];
629 sprintf(buf, "Ux-%s", *(groups->grpname[ni]));
630 grpnms[3*i+XX] = strdup(buf);
631 sprintf(buf, "Uy-%s", *(groups->grpname[ni]));
632 grpnms[3*i+YY] = strdup(buf);
633 sprintf(buf, "Uz-%s", *(groups->grpname[ni]));
634 grpnms[3*i+ZZ] = strdup(buf);
636 md->iu = get_ebin_space(md->ebin, 3*md->nU, (const char **)grpnms, unit_vel);
642 do_enxnms(fp_ene, &md->ebin->nener, &md->ebin->enm);
645 md->print_grpnms = NULL;
647 /* check whether we're going to write dh histograms */
649 if (ir->fepvals->separate_dhdl_file == esepdhdlfileNO)
651 /* Currently dh histograms are only written with dynamics */
652 if (EI_DYNAMICS(ir->eI))
656 mde_delta_h_coll_init(md->dhc, ir);
659 snew(md->dE, ir->fepvals->n_lambda);
663 md->fp_dhdl = fp_dhdl;
664 snew(md->dE, ir->fepvals->n_lambda);
669 snew(md->temperatures, ir->fepvals->n_lambda);
670 for (i = 0; i < ir->fepvals->n_lambda; i++)
672 md->temperatures[i] = ir->simtempvals->temperatures[i];
678 /* print a lambda vector to a string
679 fep = the inputrec's FEP input data
680 i = the index of the lambda vector
681 get_native_lambda = whether to print the native lambda
682 get_names = whether to print the names rather than the values
683 str = the pre-allocated string buffer to print to. */
684 static void print_lambda_vector(t_lambda *fep, int i,
685 gmx_bool get_native_lambda, gmx_bool get_names,
692 for (j = 0; j < efptNR; j++)
694 if (fep->separate_dvdl[j])
699 str[0] = 0; /* reset the string */
702 str += sprintf(str, "("); /* set the opening parenthesis*/
704 for (j = 0; j < efptNR; j++)
706 if (fep->separate_dvdl[j])
711 if (get_native_lambda && fep->init_lambda >= 0)
713 str += sprintf(str, "%.4f", fep->init_lambda);
717 str += sprintf(str, "%.4f", fep->all_lambda[j][i]);
722 str += sprintf(str, "%s", efpt_singular_names[j]);
724 /* print comma for the next item */
727 str += sprintf(str, ", ");
734 /* and add the closing parenthesis */
735 str += sprintf(str, ")");
740 extern FILE *open_dhdl(const char *filename, const t_inputrec *ir,
741 const output_env_t oenv)
744 const char *dhdl = "dH/d\\lambda", *deltag = "\\DeltaH", *lambda = "\\lambda",
745 *lambdastate = "\\lambda state", *remain = "remaining";
746 char title[STRLEN], label_x[STRLEN], label_y[STRLEN];
747 int i, np, nps, nsets, nsets_de, nsetsbegin;
748 int n_lambda_terms = 0;
749 t_lambda *fep = ir->fepvals; /* for simplicity */
750 t_expanded *expand = ir->expandedvals;
752 char buf[STRLEN], lambda_vec_str[STRLEN], lambda_name_str[STRLEN];
758 gmx_bool write_pV = FALSE;
760 /* count the number of different lambda terms */
761 for (i = 0; i < efptNR; i++)
763 if (fep->separate_dvdl[i])
769 if (fep->n_lambda == 0)
771 sprintf(title, "%s", dhdl);
772 sprintf(label_x, "Time (ps)");
773 sprintf(label_y, "%s (%s %s)",
774 dhdl, unit_energy, "[\\lambda]\\S-1\\N");
778 sprintf(title, "%s and %s", dhdl, deltag);
779 sprintf(label_x, "Time (ps)");
780 sprintf(label_y, "%s and %s (%s %s)",
781 dhdl, deltag, unit_energy, "[\\8l\\4]\\S-1\\N");
783 fp = gmx_fio_fopen(filename, "w+");
784 xvgr_header(fp, title, label_x, label_y, exvggtXNY, oenv);
788 bufplace = sprintf(buf, "T = %g (K) ",
791 if ((ir->efep != efepSLOWGROWTH) && (ir->efep != efepEXPANDED))
793 if ( (fep->init_lambda >= 0) && (n_lambda_terms == 1 ))
795 /* compatibility output */
796 sprintf(&(buf[bufplace]), "%s = %.4f", lambda, fep->init_lambda);
800 print_lambda_vector(fep, fep->init_fep_state, TRUE, FALSE,
802 print_lambda_vector(fep, fep->init_fep_state, TRUE, TRUE,
804 sprintf(&(buf[bufplace]), "%s %d: %s = %s",
805 lambdastate, fep->init_fep_state,
806 lambda_name_str, lambda_vec_str);
809 xvgr_subtitle(fp, buf, oenv);
813 if (fep->dhdl_derivatives == edhdlderivativesYES)
815 nsets_dhdl = n_lambda_terms;
817 /* count the number of delta_g states */
818 nsets_de = fep->lambda_stop_n - fep->lambda_start_n;
820 nsets = nsets_dhdl + nsets_de; /* dhdl + fep differences */
822 if (fep->n_lambda > 0 && (expand->elmcmove > elmcmoveNO))
824 nsets += 1; /*add fep state for expanded ensemble */
827 if (fep->bPrintEnergy)
829 nsets += 1; /* add energy to the dhdl as well */
833 if ((ir->epc != epcNO) && (fep->n_lambda > 0) && (fep->init_lambda < 0))
835 nsetsextend += 1; /* for PV term, other terms possible if required for
836 the reduced potential (only needed with foreign
837 lambda, and only output when init_lambda is not
838 set in order to maintain compatibility of the
842 snew(setname, nsetsextend);
844 if (expand->elmcmove > elmcmoveNO)
846 /* state for the fep_vals, if we have alchemical sampling */
847 sprintf(buf, "%s", "Thermodynamic state");
848 setname[s] = strdup(buf);
852 if (fep->bPrintEnergy)
854 sprintf(buf, "%s (%s)", "Energy", unit_energy);
855 setname[s] = strdup(buf);
859 if (fep->dhdl_derivatives == edhdlderivativesYES)
861 for (i = 0; i < efptNR; i++)
863 if (fep->separate_dvdl[i])
866 if ( (fep->init_lambda >= 0) && (n_lambda_terms == 1 ))
868 /* compatibility output */
869 sprintf(buf, "%s %s %.4f", dhdl, lambda, fep->init_lambda);
873 double lam = fep->init_lambda;
874 if (fep->init_lambda < 0)
876 lam = fep->all_lambda[i][fep->init_fep_state];
878 sprintf(buf, "%s %s = %.4f", dhdl, efpt_singular_names[i],
881 setname[s] = strdup(buf);
887 if (fep->n_lambda > 0)
889 /* g_bar has to determine the lambda values used in this simulation
890 * from this xvg legend.
893 if (expand->elmcmove > elmcmoveNO)
895 nsetsbegin = 1; /* for including the expanded ensemble */
902 if (fep->bPrintEnergy)
906 nsetsbegin += nsets_dhdl;
908 for (i = fep->lambda_start_n; i < fep->lambda_stop_n; i++)
910 print_lambda_vector(fep, i, FALSE, FALSE, lambda_vec_str);
911 if ( (fep->init_lambda >= 0) && (n_lambda_terms == 1 ))
913 /* for compatible dhdl.xvg files */
914 nps = sprintf(buf, "%s %s %s", deltag, lambda, lambda_vec_str);
918 nps = sprintf(buf, "%s %s to %s", deltag, lambda, lambda_vec_str);
923 /* print the temperature for this state if doing simulated annealing */
924 sprintf(&buf[nps], "T = %g (%s)",
925 ir->simtempvals->temperatures[s-(nsetsbegin)],
928 setname[s] = strdup(buf);
933 np = sprintf(buf, "pV (%s)", unit_energy);
934 setname[nsetsextend-1] = strdup(buf); /* the first entry after
938 xvgr_legend(fp, nsetsextend, (const char **)setname, oenv);
940 for (s = 0; s < nsetsextend; s++)
950 static void copy_energy(t_mdebin *md, real e[], real ecpy[])
954 for (i = j = 0; (i < F_NRE); i++)
963 gmx_incons("Number of energy terms wrong");
967 void upd_mdebin(t_mdebin *md,
972 gmx_enerdata_t *enerd,
981 gmx_ekindata_t *ekind,
985 int i, j, k, kk, m, n, gid;
986 real crmsd[2], tmp6[6];
987 real bs[NTRICLBOXS], vol, dens, pv, enthalpy;
990 double store_dhdl[efptNR];
991 real store_energy = 0;
994 /* Do NOT use the box in the state variable, but the separate box provided
995 * as an argument. This is because we sometimes need to write the box from
996 * the last timestep to match the trajectory frames.
998 copy_energy(md, enerd->term, ecopy);
999 add_ebin(md->ebin, md->ie, md->f_nre, ecopy, bSum);
1002 crmsd[0] = constr_rmsd(constr, FALSE);
1005 crmsd[1] = constr_rmsd(constr, TRUE);
1007 add_ebin(md->ebin, md->iconrmsd, md->nCrmsd, crmsd, FALSE);
1014 bs[0] = box[XX][XX];
1015 bs[1] = box[YY][YY];
1016 bs[2] = box[ZZ][ZZ];
1017 bs[3] = box[YY][XX];
1018 bs[4] = box[ZZ][XX];
1019 bs[5] = box[ZZ][YY];
1024 bs[0] = box[XX][XX];
1025 bs[1] = box[YY][YY];
1026 bs[2] = box[ZZ][ZZ];
1029 vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
1030 dens = (tmass*AMU)/(vol*NANO*NANO*NANO);
1031 add_ebin(md->ebin, md->ib, nboxs, bs, bSum);
1032 add_ebin(md->ebin, md->ivol, 1, &vol, bSum);
1033 add_ebin(md->ebin, md->idens, 1, &dens, bSum);
1037 /* This is pV (in kJ/mol). The pressure is the reference pressure,
1038 not the instantaneous pressure */
1039 pv = vol*md->ref_p/PRESFAC;
1041 add_ebin(md->ebin, md->ipv, 1, &pv, bSum);
1042 enthalpy = pv + enerd->term[F_ETOT];
1043 add_ebin(md->ebin, md->ienthalpy, 1, &enthalpy, bSum);
1048 add_ebin(md->ebin, md->isvir, 9, svir[0], bSum);
1049 add_ebin(md->ebin, md->ifvir, 9, fvir[0], bSum);
1053 add_ebin(md->ebin, md->ivir, 9, vir[0], bSum);
1057 add_ebin(md->ebin, md->ipres, 9, pres[0], bSum);
1061 tmp = (pres[ZZ][ZZ]-(pres[XX][XX]+pres[YY][YY])*0.5)*box[ZZ][ZZ];
1062 add_ebin(md->ebin, md->isurft, 1, &tmp, bSum);
1064 if (md->epc == epcPARRINELLORAHMAN || md->epc == epcMTTK)
1066 tmp6[0] = state->boxv[XX][XX];
1067 tmp6[1] = state->boxv[YY][YY];
1068 tmp6[2] = state->boxv[ZZ][ZZ];
1069 tmp6[3] = state->boxv[YY][XX];
1070 tmp6[4] = state->boxv[ZZ][XX];
1071 tmp6[5] = state->boxv[ZZ][YY];
1072 add_ebin(md->ebin, md->ipc, md->bTricl ? 6 : 3, tmp6, bSum);
1076 add_ebin(md->ebin, md->imu, 3, mu_tot, bSum);
1078 if (ekind && ekind->cosacc.cos_accel != 0)
1080 vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
1081 dens = (tmass*AMU)/(vol*NANO*NANO*NANO);
1082 add_ebin(md->ebin, md->ivcos, 1, &(ekind->cosacc.vcos), bSum);
1083 /* 1/viscosity, unit 1/(kg m^-1 s^-1) */
1084 tmp = 1/(ekind->cosacc.cos_accel/(ekind->cosacc.vcos*PICO)
1085 *dens*sqr(box[ZZ][ZZ]*NANO/(2*M_PI)));
1086 add_ebin(md->ebin, md->ivisc, 1, &tmp, bSum);
1091 for (i = 0; (i < md->nEg); i++)
1093 for (j = i; (j < md->nEg); j++)
1095 gid = GID(i, j, md->nEg);
1096 for (k = kk = 0; (k < egNR); k++)
1100 eee[kk++] = enerd->grpp.ener[k][gid];
1103 add_ebin(md->ebin, md->igrp[n], md->nEc, eee, bSum);
1111 for (i = 0; (i < md->nTC); i++)
1113 md->tmp_r[i] = ekind->tcstat[i].T;
1115 add_ebin(md->ebin, md->itemp, md->nTC, md->tmp_r, bSum);
1117 if (md->etc == etcNOSEHOOVER)
1119 /* whether to print Nose-Hoover chains: */
1120 if (md->bPrintNHChains)
1122 if (md->bNHC_trotter)
1124 for (i = 0; (i < md->nTC); i++)
1126 for (j = 0; j < md->nNHC; j++)
1129 md->tmp_r[2*k] = state->nosehoover_xi[k];
1130 md->tmp_r[2*k+1] = state->nosehoover_vxi[k];
1133 add_ebin(md->ebin, md->itc, md->mde_n, md->tmp_r, bSum);
1137 for (i = 0; (i < md->nTCP); i++)
1139 for (j = 0; j < md->nNHC; j++)
1142 md->tmp_r[2*k] = state->nhpres_xi[k];
1143 md->tmp_r[2*k+1] = state->nhpres_vxi[k];
1146 add_ebin(md->ebin, md->itcb, md->mdeb_n, md->tmp_r, bSum);
1151 for (i = 0; (i < md->nTC); i++)
1153 md->tmp_r[2*i] = state->nosehoover_xi[i];
1154 md->tmp_r[2*i+1] = state->nosehoover_vxi[i];
1156 add_ebin(md->ebin, md->itc, md->mde_n, md->tmp_r, bSum);
1160 else if (md->etc == etcBERENDSEN || md->etc == etcYES ||
1161 md->etc == etcVRESCALE)
1163 for (i = 0; (i < md->nTC); i++)
1165 md->tmp_r[i] = ekind->tcstat[i].lambda;
1167 add_ebin(md->ebin, md->itc, md->nTC, md->tmp_r, bSum);
1171 if (ekind && md->nU > 1)
1173 for (i = 0; (i < md->nU); i++)
1175 copy_rvec(ekind->grpstat[i].u, md->tmp_v[i]);
1177 add_ebin(md->ebin, md->iu, 3*md->nU, md->tmp_v[0], bSum);
1180 ebin_increase_count(md->ebin, bSum);
1182 /* BAR + thermodynamic integration values */
1183 if ((md->fp_dhdl || md->dhc) && bDoDHDL)
1185 for (i = 0; i < enerd->n_lambda-1; i++)
1187 /* zero for simulated tempering */
1188 md->dE[i] = enerd->enerpart_lambda[i+1]-enerd->enerpart_lambda[0];
1189 if (md->temperatures != NULL)
1191 /* MRS: is this right, given the way we have defined the exchange probabilities? */
1192 /* is this even useful to have at all? */
1193 md->dE[i] += (md->temperatures[i]/
1194 md->temperatures[state->fep_state]-1.0)*
1195 enerd->term[F_EKIN];
1201 fprintf(md->fp_dhdl, "%.4f", time);
1202 /* the current free energy state */
1204 /* print the current state if we are doing expanded ensemble */
1205 if (expand->elmcmove > elmcmoveNO)
1207 fprintf(md->fp_dhdl, " %4d", state->fep_state);
1209 /* total energy (for if the temperature changes */
1210 if (fep->bPrintEnergy)
1212 store_energy = enerd->term[F_ETOT];
1213 fprintf(md->fp_dhdl, " %#.8g", store_energy);
1216 if (fep->dhdl_derivatives == edhdlderivativesYES)
1218 for (i = 0; i < efptNR; i++)
1220 if (fep->separate_dvdl[i])
1222 /* assumes F_DVDL is first */
1223 fprintf(md->fp_dhdl, " %#.8g", enerd->term[F_DVDL+i]);
1227 for (i = fep->lambda_start_n; i < fep->lambda_stop_n; i++)
1229 fprintf(md->fp_dhdl, " %#.8g", md->dE[i]);
1231 if ((md->epc != epcNO) &&
1232 (enerd->n_lambda > 0) &&
1233 (fep->init_lambda < 0))
1235 fprintf(md->fp_dhdl, " %#.8g", pv); /* PV term only needed when
1236 there are alternate state
1237 lambda and we're not in
1238 compatibility mode */
1240 fprintf(md->fp_dhdl, "\n");
1241 /* and the binary free energy output */
1243 if (md->dhc && bDoDHDL)
1246 for (i = 0; i < efptNR; i++)
1248 if (fep->separate_dvdl[i])
1250 /* assumes F_DVDL is first */
1251 store_dhdl[idhdl] = enerd->term[F_DVDL+i];
1255 store_energy = enerd->term[F_ETOT];
1256 /* store_dh is dE */
1257 mde_delta_h_coll_add_dh(md->dhc,
1258 (double)state->fep_state,
1262 md->dE + fep->lambda_start_n,
1269 void upd_mdebin_step(t_mdebin *md)
1271 ebin_increase_count(md->ebin, FALSE);
1274 static void npr(FILE *log, int n, char c)
1276 for (; (n > 0); n--)
1278 fprintf(log, "%c", c);
1282 static void pprint(FILE *log, const char *s, t_mdebin *md)
1286 char buf1[22], buf2[22];
1289 fprintf(log, "\t<====== ");
1290 npr(log, slen, CHAR);
1291 fprintf(log, " ==>\n");
1292 fprintf(log, "\t<==== %s ====>\n", s);
1293 fprintf(log, "\t<== ");
1294 npr(log, slen, CHAR);
1295 fprintf(log, " ======>\n\n");
1297 fprintf(log, "\tStatistics over %s steps using %s frames\n",
1298 gmx_step_str(md->ebin->nsteps_sim, buf1),
1299 gmx_step_str(md->ebin->nsum_sim, buf2));
1303 void print_ebin_header(FILE *log, gmx_int64_t steps, double time, real lambda)
1307 fprintf(log, " %12s %12s %12s\n"
1308 " %12s %12.5f %12.5f\n\n",
1309 "Step", "Time", "Lambda", gmx_step_str(steps, buf), time, lambda);
1312 void print_ebin(ener_file_t fp_ene, gmx_bool bEne, gmx_bool bDR, gmx_bool bOR,
1314 gmx_int64_t step, double time,
1315 int mode, gmx_bool bCompact,
1316 t_mdebin *md, t_fcdata *fcd,
1317 gmx_groups_t *groups, t_grpopts *opts)
1319 /*static char **grpnms=NULL;*/
1321 int i, j, n, ni, nj, ndr, nor, b;
1323 real *disre_rm3tav, *disre_rt;
1325 /* these are for the old-style blocks (1 subblock, only reals), because
1326 there can be only one per ID for these */
1331 /* temporary arrays for the lambda values to write out */
1332 double enxlambda_data[2];
1342 fr.nsteps = md->ebin->nsteps;
1343 fr.dt = md->delta_t;
1344 fr.nsum = md->ebin->nsum;
1345 fr.nre = (bEne) ? md->ebin->nener : 0;
1346 fr.ener = md->ebin->e;
1347 ndisre = bDR ? fcd->disres.npair : 0;
1348 disre_rm3tav = fcd->disres.rm3tav;
1349 disre_rt = fcd->disres.rt;
1350 /* Optional additional old-style (real-only) blocks. */
1351 for (i = 0; i < enxNR; i++)
1355 if (fcd->orires.nr > 0 && bOR)
1357 diagonalize_orires_tensors(&(fcd->orires));
1358 nr[enxOR] = fcd->orires.nr;
1359 block[enxOR] = fcd->orires.otav;
1361 nr[enxORI] = (fcd->orires.oinsl != fcd->orires.otav) ?
1363 block[enxORI] = fcd->orires.oinsl;
1364 id[enxORI] = enxORI;
1365 nr[enxORT] = fcd->orires.nex*12;
1366 block[enxORT] = fcd->orires.eig;
1367 id[enxORT] = enxORT;
1370 /* whether we are going to wrte anything out: */
1371 if (fr.nre || ndisre || nr[enxOR] || nr[enxORI])
1374 /* the old-style blocks go first */
1376 for (i = 0; i < enxNR; i++)
1383 add_blocks_enxframe(&fr, fr.nblock);
1384 for (b = 0; b < fr.nblock; b++)
1386 add_subblocks_enxblock(&(fr.block[b]), 1);
1387 fr.block[b].id = id[b];
1388 fr.block[b].sub[0].nr = nr[b];
1390 fr.block[b].sub[0].type = xdr_datatype_float;
1391 fr.block[b].sub[0].fval = block[b];
1393 fr.block[b].sub[0].type = xdr_datatype_double;
1394 fr.block[b].sub[0].dval = block[b];
1398 /* check for disre block & fill it. */
1403 add_blocks_enxframe(&fr, fr.nblock);
1405 add_subblocks_enxblock(&(fr.block[db]), 2);
1406 fr.block[db].id = enxDISRE;
1407 fr.block[db].sub[0].nr = ndisre;
1408 fr.block[db].sub[1].nr = ndisre;
1410 fr.block[db].sub[0].type = xdr_datatype_float;
1411 fr.block[db].sub[1].type = xdr_datatype_float;
1412 fr.block[db].sub[0].fval = disre_rt;
1413 fr.block[db].sub[1].fval = disre_rm3tav;
1415 fr.block[db].sub[0].type = xdr_datatype_double;
1416 fr.block[db].sub[1].type = xdr_datatype_double;
1417 fr.block[db].sub[0].dval = disre_rt;
1418 fr.block[db].sub[1].dval = disre_rm3tav;
1421 /* here we can put new-style blocks */
1423 /* Free energy perturbation blocks */
1426 mde_delta_h_coll_handle_block(md->dhc, &fr, fr.nblock);
1429 /* we can now free & reset the data in the blocks */
1432 mde_delta_h_coll_reset(md->dhc);
1435 /* do the actual I/O */
1436 do_enx(fp_ene, &fr);
1439 /* We have stored the sums, so reset the sum history */
1440 reset_ebin_sums(md->ebin);
1448 pprint(log, "A V E R A G E S", md);
1454 pprint(log, "R M S - F L U C T U A T I O N S", md);
1458 gmx_fatal(FARGS, "Invalid print mode (%d)", mode);
1463 for (i = 0; i < opts->ngtc; i++)
1465 if (opts->annealing[i] != eannNO)
1467 fprintf(log, "Current ref_t for group %s: %8.1f\n",
1468 *(groups->grpname[groups->grps[egcTC].nm_ind[i]]),
1472 if (mode == eprNORMAL && fcd->orires.nr > 0)
1474 print_orires_log(log, &(fcd->orires));
1476 fprintf(log, " Energies (%s)\n", unit_energy);
1477 pr_ebin(log, md->ebin, md->ie, md->f_nre+md->nCrmsd, 5, mode, TRUE);
1484 pr_ebin(log, md->ebin, md->ib, md->bTricl ? NTRICLBOXS : NBOXS, 5,
1490 fprintf(log, " Constraint Virial (%s)\n", unit_energy);
1491 pr_ebin(log, md->ebin, md->isvir, 9, 3, mode, FALSE);
1493 fprintf(log, " Force Virial (%s)\n", unit_energy);
1494 pr_ebin(log, md->ebin, md->ifvir, 9, 3, mode, FALSE);
1499 fprintf(log, " Total Virial (%s)\n", unit_energy);
1500 pr_ebin(log, md->ebin, md->ivir, 9, 3, mode, FALSE);
1505 fprintf(log, " Pressure (%s)\n", unit_pres_bar);
1506 pr_ebin(log, md->ebin, md->ipres, 9, 3, mode, FALSE);
1511 fprintf(log, " Total Dipole (%s)\n", unit_dipole_D);
1512 pr_ebin(log, md->ebin, md->imu, 3, 3, mode, FALSE);
1518 if (md->print_grpnms == NULL)
1520 snew(md->print_grpnms, md->nE);
1522 for (i = 0; (i < md->nEg); i++)
1524 ni = groups->grps[egcENER].nm_ind[i];
1525 for (j = i; (j < md->nEg); j++)
1527 nj = groups->grps[egcENER].nm_ind[j];
1528 sprintf(buf, "%s-%s", *(groups->grpname[ni]),
1529 *(groups->grpname[nj]));
1530 md->print_grpnms[n++] = strdup(buf);
1534 sprintf(buf, "Epot (%s)", unit_energy);
1535 fprintf(log, "%15s ", buf);
1536 for (i = 0; (i < egNR); i++)
1540 fprintf(log, "%12s ", egrp_nm[i]);
1544 for (i = 0; (i < md->nE); i++)
1546 fprintf(log, "%15s", md->print_grpnms[i]);
1547 pr_ebin(log, md->ebin, md->igrp[i], md->nEc, md->nEc, mode,
1554 pr_ebin(log, md->ebin, md->itemp, md->nTC, 4, mode, TRUE);
1559 fprintf(log, "%15s %12s %12s %12s\n",
1560 "Group", "Ux", "Uy", "Uz");
1561 for (i = 0; (i < md->nU); i++)
1563 ni = groups->grps[egcACC].nm_ind[i];
1564 fprintf(log, "%15s", *groups->grpname[ni]);
1565 pr_ebin(log, md->ebin, md->iu+3*i, 3, 3, mode, FALSE);
1574 void update_energyhistory(energyhistory_t * enerhist, t_mdebin * mdebin)
1578 enerhist->nsteps = mdebin->ebin->nsteps;
1579 enerhist->nsum = mdebin->ebin->nsum;
1580 enerhist->nsteps_sim = mdebin->ebin->nsteps_sim;
1581 enerhist->nsum_sim = mdebin->ebin->nsum_sim;
1582 enerhist->nener = mdebin->ebin->nener;
1584 if (mdebin->ebin->nsum > 0)
1586 /* Check if we need to allocate first */
1587 if (enerhist->ener_ave == NULL)
1589 snew(enerhist->ener_ave, enerhist->nener);
1590 snew(enerhist->ener_sum, enerhist->nener);
1593 for (i = 0; i < enerhist->nener; i++)
1595 enerhist->ener_ave[i] = mdebin->ebin->e[i].eav;
1596 enerhist->ener_sum[i] = mdebin->ebin->e[i].esum;
1600 if (mdebin->ebin->nsum_sim > 0)
1602 /* Check if we need to allocate first */
1603 if (enerhist->ener_sum_sim == NULL)
1605 snew(enerhist->ener_sum_sim, enerhist->nener);
1608 for (i = 0; i < enerhist->nener; i++)
1610 enerhist->ener_sum_sim[i] = mdebin->ebin->e_sim[i].esum;
1615 mde_delta_h_coll_update_energyhistory(mdebin->dhc, enerhist);
1619 void restore_energyhistory_from_state(t_mdebin * mdebin,
1620 energyhistory_t * enerhist)
1624 if ((enerhist->nsum > 0 || enerhist->nsum_sim > 0) &&
1625 mdebin->ebin->nener != enerhist->nener)
1627 gmx_fatal(FARGS, "Mismatch between number of energies in run input (%d) and checkpoint file (%d).",
1628 mdebin->ebin->nener, enerhist->nener);
1631 mdebin->ebin->nsteps = enerhist->nsteps;
1632 mdebin->ebin->nsum = enerhist->nsum;
1633 mdebin->ebin->nsteps_sim = enerhist->nsteps_sim;
1634 mdebin->ebin->nsum_sim = enerhist->nsum_sim;
1636 for (i = 0; i < mdebin->ebin->nener; i++)
1638 mdebin->ebin->e[i].eav =
1639 (enerhist->nsum > 0 ? enerhist->ener_ave[i] : 0);
1640 mdebin->ebin->e[i].esum =
1641 (enerhist->nsum > 0 ? enerhist->ener_sum[i] : 0);
1642 mdebin->ebin->e_sim[i].esum =
1643 (enerhist->nsum_sim > 0 ? enerhist->ener_sum_sim[i] : 0);
1647 mde_delta_h_coll_restore_energyhistory(mdebin->dhc, enerhist);