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39 * \brief Defines code that writes energy-like quantities.
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \author Paul Bauer <paul.bauer.q@gmail.com>
43 * \author Artem Zhmurov <zhmurov@gmail.com>
45 * \ingroup module_mdlib
49 #include "energyoutput.h"
58 #include "gromacs/applied_forces/awh/awh.h"
59 #include "gromacs/fileio/enxio.h"
60 #include "gromacs/fileio/gmxfio.h"
61 #include "gromacs/fileio/xvgr.h"
62 #include "gromacs/gmxlib/network.h"
63 #include "gromacs/listed_forces/disre.h"
64 #include "gromacs/listed_forces/orires.h"
65 #include "gromacs/math/functions.h"
66 #include "gromacs/math/units.h"
67 #include "gromacs/math/vec.h"
68 #include "gromacs/mdlib/constr.h"
69 #include "gromacs/mdlib/ebin.h"
70 #include "gromacs/mdlib/mdebin_bar.h"
71 #include "gromacs/mdrunutility/handlerestart.h"
72 #include "gromacs/mdtypes/energyhistory.h"
73 #include "gromacs/mdtypes/fcdata.h"
74 #include "gromacs/mdtypes/group.h"
75 #include "gromacs/mdtypes/inputrec.h"
76 #include "gromacs/mdtypes/md_enums.h"
77 #include "gromacs/mdtypes/state.h"
78 #include "gromacs/pbcutil/pbc.h"
79 #include "gromacs/pulling/pull.h"
80 #include "gromacs/topology/mtop_util.h"
81 #include "gromacs/trajectory/energyframe.h"
82 #include "gromacs/utility/arraysize.h"
83 #include "gromacs/utility/fatalerror.h"
84 #include "gromacs/utility/mdmodulenotification.h"
85 #include "gromacs/utility/smalloc.h"
86 #include "gromacs/utility/stringutil.h"
88 //! Labels for energy file quantities
90 static const char* conrmsd_nm[] = { "Constr. rmsd", "Constr.2 rmsd" };
92 static std::array<const char*, 3> boxs_nm = { "Box-X", "Box-Y", "Box-Z" };
94 static std::array<const char*, 6> tricl_boxs_nm = { "Box-XX", "Box-YY", "Box-ZZ",
95 "Box-YX", "Box-ZX", "Box-ZY" };
97 static const char* vol_nm[] = { "Volume" };
99 static const char* dens_nm[] = { "Density" };
101 static const char* pv_nm[] = { "pV" };
103 static const char* enthalpy_nm[] = { "Enthalpy" };
105 static std::array<const char*, 6> boxvel_nm = { "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
106 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY" };
108 const char* egrp_nm[egNR + 1] = { "Coul-SR", "LJ-SR", "Buck-SR", "Coul-14", "LJ-14", nullptr };
114 /*! \brief Energy output class
116 * This is the collection of energy averages collected during mdrun, and to
117 * be written out to the .edr file.
119 * \todo Use more std containers.
120 * \todo Remove GMX_CONSTRAINTVIR
121 * \todo Write free-energy output also to energy file (after adding more tests)
123 EnergyOutput::EnergyOutput(ener_file* fp_ene,
124 const gmx_mtop_t* mtop,
125 const t_inputrec* ir,
126 const pull_t* pull_work,
129 const StartingBehavior startingBehavior,
130 const MdModulesNotifier& mdModulesNotifier)
132 const char* ener_nm[F_NRE];
133 static const char* vir_nm[] = { "Vir-XX", "Vir-XY", "Vir-XZ", "Vir-YX", "Vir-YY",
134 "Vir-YZ", "Vir-ZX", "Vir-ZY", "Vir-ZZ" };
135 static const char* sv_nm[] = { "ShakeVir-XX", "ShakeVir-XY", "ShakeVir-XZ",
136 "ShakeVir-YX", "ShakeVir-YY", "ShakeVir-YZ",
137 "ShakeVir-ZX", "ShakeVir-ZY", "ShakeVir-ZZ" };
138 static const char* fv_nm[] = { "ForceVir-XX", "ForceVir-XY", "ForceVir-XZ",
139 "ForceVir-YX", "ForceVir-YY", "ForceVir-YZ",
140 "ForceVir-ZX", "ForceVir-ZY", "ForceVir-ZZ" };
141 static const char* pres_nm[] = { "Pres-XX", "Pres-XY", "Pres-XZ", "Pres-YX", "Pres-YY",
142 "Pres-YZ", "Pres-ZX", "Pres-ZY", "Pres-ZZ" };
143 static const char* surft_nm[] = { "#Surf*SurfTen" };
144 static const char* mu_nm[] = { "Mu-X", "Mu-Y", "Mu-Z" };
145 static const char* vcos_nm[] = { "2CosZ*Vel-X" };
146 static const char* visc_nm[] = { "1/Viscosity" };
147 static const char* baro_nm[] = { "Barostat" };
149 const SimulationGroups* groups;
153 int i, j, ni, nj, n, k, kk, ncon, nset;
156 if (EI_DYNAMICS(ir->eI))
158 delta_t_ = ir->delta_t;
165 groups = &mtop->groups;
167 bBHAM = (mtop->ffparams.numTypes() > 0) && (mtop->ffparams.functype[0] == F_BHAM);
168 b14 = (gmx_mtop_ftype_count(mtop, F_LJ14) > 0 || gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0);
170 ncon = gmx_mtop_ftype_count(mtop, F_CONSTR);
171 nset = gmx_mtop_ftype_count(mtop, F_SETTLE);
172 bool bConstr = (ncon > 0 || nset > 0) && !isRerun;
177 if (ncon > 0 && ir->eConstrAlg == econtLINCS)
181 bConstrVir_ = (getenv("GMX_CONSTRAINTVIR") != nullptr);
188 /* Energy monitoring */
189 for (i = 0; i < egNR; i++)
194 // Setting true only to those energy terms, that have active interactions and
195 // are not vsite terms (not VSITE2, VSITE3, VSITE3FD, VSITE3FAD, VSITE3OUT, VSITE4FD, VSITE4FDN, or VSITEN)
196 for (i = 0; i < F_NRE; i++)
198 bEner_[i] = (gmx_mtop_ftype_count(mtop, i) > 0)
199 && ((interaction_function[i].flags & IF_VSITE) == 0);
204 bEner_[F_EKIN] = EI_DYNAMICS(ir->eI);
205 bEner_[F_ETOT] = EI_DYNAMICS(ir->eI);
206 bEner_[F_TEMP] = EI_DYNAMICS(ir->eI);
208 bEner_[F_ECONSERVED] = integratorHasConservedEnergyQuantity(ir);
209 bEner_[F_PDISPCORR] = (ir->eDispCorr != edispcNO);
210 bEner_[F_PRES] = true;
213 bEner_[F_LJ] = !bBHAM;
214 bEner_[F_BHAM] = bBHAM;
215 bEner_[F_EQM] = ir->bQMMM;
216 bEner_[F_RF_EXCL] = (EEL_RF(ir->coulombtype) && ir->cutoff_scheme == ecutsGROUP);
217 bEner_[F_COUL_RECIP] = EEL_FULL(ir->coulombtype);
218 bEner_[F_LJ_RECIP] = EVDW_PME(ir->vdwtype);
219 bEner_[F_LJ14] = b14;
220 bEner_[F_COUL14] = b14;
221 bEner_[F_LJC14_Q] = false;
222 bEner_[F_LJC_PAIRS_NB] = false;
225 bEner_[F_DVDL_COUL] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptCOUL];
226 bEner_[F_DVDL_VDW] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptVDW];
227 bEner_[F_DVDL_BONDED] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptBONDED];
228 bEner_[F_DVDL_RESTRAINT] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptRESTRAINT];
229 bEner_[F_DKDL] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptMASS];
230 bEner_[F_DVDL] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptFEP];
232 bEner_[F_CONSTR] = false;
233 bEner_[F_CONSTRNC] = false;
234 bEner_[F_SETTLE] = false;
236 bEner_[F_COUL_SR] = true;
237 bEner_[F_EPOT] = true;
239 bEner_[F_DISPCORR] = (ir->eDispCorr != edispcNO);
240 bEner_[F_DISRESVIOL] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
241 bEner_[F_ORIRESDEV] = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
242 bEner_[F_COM_PULL] = ((ir->bPull && pull_have_potential(pull_work)) || ir->bRot);
244 MdModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
245 mdModulesNotifier.simulationSetupNotifications_.notify(&mdModulesAddOutputToDensityFittingFieldRequest);
247 bEner_[F_DENSITYFITTING] = mdModulesAddOutputToDensityFittingFieldRequest.energyOutputToDensityFitting_;
250 // Counting the energy terms that will be printed and saving their names
252 for (i = 0; i < F_NRE; i++)
256 ener_nm[f_nre_] = interaction_function[i].longname;
261 epc_ = isRerun ? epcNO : ir->epc;
262 bDiagPres_ = !TRICLINIC(ir->ref_p) && !isRerun;
263 ref_p_ = (ir->ref_p[XX][XX] + ir->ref_p[YY][YY] + ir->ref_p[ZZ][ZZ]) / DIM;
264 bTricl_ = TRICLINIC(ir->compress) || TRICLINIC(ir->deform);
265 bDynBox_ = inputrecDynamicBox(ir);
266 etc_ = isRerun ? etcNO : ir->etc;
267 bNHC_trotter_ = inputrecNvtTrotter(ir) && !isRerun;
268 bPrintNHChains_ = ir->bPrintNHChains && !isRerun;
269 bMTTK_ = (inputrecNptTrotter(ir) || inputrecNphTrotter(ir)) && !isRerun;
270 bMu_ = inputrecNeedMutot(ir);
274 /* Pass NULL for unit to let get_ebin_space determine the units
275 * for interaction_function[i].longname
277 ie_ = get_ebin_space(ebin_, f_nre_, ener_nm, nullptr);
280 /* This should be called directly after the call for ie_,
281 * such that iconrmsd_ follows directly in the list.
283 iconrmsd_ = get_ebin_space(ebin_, nCrmsd_, conrmsd_nm, "");
287 ib_ = get_ebin_space(ebin_, bTricl_ ? tricl_boxs_nm.size() : boxs_nm.size(),
288 bTricl_ ? tricl_boxs_nm.data() : boxs_nm.data(), unit_length);
289 ivol_ = get_ebin_space(ebin_, 1, vol_nm, unit_volume);
290 idens_ = get_ebin_space(ebin_, 1, dens_nm, unit_density_SI);
293 ipv_ = get_ebin_space(ebin_, 1, pv_nm, unit_energy);
294 ienthalpy_ = get_ebin_space(ebin_, 1, enthalpy_nm, unit_energy);
299 isvir_ = get_ebin_space(ebin_, asize(sv_nm), sv_nm, unit_energy);
300 ifvir_ = get_ebin_space(ebin_, asize(fv_nm), fv_nm, unit_energy);
304 ivir_ = get_ebin_space(ebin_, asize(vir_nm), vir_nm, unit_energy);
305 ipres_ = get_ebin_space(ebin_, asize(pres_nm), pres_nm, unit_pres_bar);
306 isurft_ = get_ebin_space(ebin_, asize(surft_nm), surft_nm, unit_surft_bar);
308 if (epc_ == epcPARRINELLORAHMAN || epc_ == epcMTTK)
310 ipc_ = get_ebin_space(ebin_, bTricl_ ? boxvel_nm.size() : DIM, boxvel_nm.data(), unit_vel);
314 imu_ = get_ebin_space(ebin_, asize(mu_nm), mu_nm, unit_dipole_D);
316 if (ir->cos_accel != 0)
318 ivcos_ = get_ebin_space(ebin_, asize(vcos_nm), vcos_nm, unit_vel);
319 ivisc_ = get_ebin_space(ebin_, asize(visc_nm), visc_nm, unit_invvisc_SI);
322 /* Energy monitoring */
323 for (i = 0; i < egNR; i++)
327 bEInd_[egCOULSR] = true;
328 bEInd_[egLJSR] = true;
332 bEInd_[egLJSR] = false;
333 bEInd_[egBHAMSR] = true;
337 bEInd_[egLJ14] = true;
338 bEInd_[egCOUL14] = true;
341 for (i = 0; (i < egNR); i++)
348 n = groups->groups[SimulationAtomGroupType::EnergyOutput].size();
350 nE_ = (n * (n + 1)) / 2;
357 for (k = 0; (k < nEc_); k++)
359 snew(gnm[k], STRLEN);
361 for (i = 0; (i < gmx::ssize(groups->groups[SimulationAtomGroupType::EnergyOutput])); i++)
363 ni = groups->groups[SimulationAtomGroupType::EnergyOutput][i];
364 for (j = i; (j < gmx::ssize(groups->groups[SimulationAtomGroupType::EnergyOutput])); j++)
366 nj = groups->groups[SimulationAtomGroupType::EnergyOutput][j];
367 for (k = kk = 0; (k < egNR); k++)
371 sprintf(gnm[kk], "%s:%s-%s", egrp_nm[k], *(groups->groupNames[ni]),
372 *(groups->groupNames[nj]));
376 igrp_[n] = get_ebin_space(ebin_, nEc_, gnm, unit_energy);
380 for (k = 0; (k < nEc_); k++)
388 gmx_incons("Number of energy terms wrong");
392 nTC_ = isRerun ? 0 : groups->groups[SimulationAtomGroupType::TemperatureCoupling].size();
393 nNHC_ = ir->opts.nhchainlength; /* shorthand for number of NH chains */
396 nTCP_ = 1; /* assume only one possible coupling system for barostat
403 if (etc_ == etcNOSEHOOVER)
407 mde_n_ = 2 * nNHC_ * nTC_;
415 mdeb_n_ = 2 * nNHC_ * nTCP_;
424 snew(tmp_r_, mde_n_);
425 // TODO redo the group name memory management to make it more clear
427 snew(grpnms, std::max(mde_n_, mdeb_n_)); // Just in case mdeb_n_ > mde_n_
429 for (i = 0; (i < nTC_); i++)
431 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
432 sprintf(buf, "T-%s", *(groups->groupNames[ni]));
433 grpnms[i] = gmx_strdup(buf);
435 itemp_ = get_ebin_space(ebin_, nTC_, grpnms, unit_temp_K);
436 for (i = 0; i < nTC_; i++)
442 if (etc_ == etcNOSEHOOVER)
448 for (i = 0; (i < nTC_); i++)
450 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
451 bufi = *(groups->groupNames[ni]);
452 for (j = 0; (j < nNHC_); j++)
454 sprintf(buf, "Xi-%d-%s", j, bufi);
455 grpnms[2 * (i * nNHC_ + j)] = gmx_strdup(buf);
456 sprintf(buf, "vXi-%d-%s", j, bufi);
457 grpnms[2 * (i * nNHC_ + j) + 1] = gmx_strdup(buf);
460 itc_ = get_ebin_space(ebin_, mde_n_, grpnms, unit_invtime);
464 for (i = 0; (i < nTCP_); i++)
466 bufi = baro_nm[0]; /* All barostat DOF's together for now. */
467 for (j = 0; (j < nNHC_); j++)
469 sprintf(buf, "Xi-%d-%s", j, bufi);
470 grpnms[2 * (i * nNHC_ + j)] = gmx_strdup(buf);
471 sprintf(buf, "vXi-%d-%s", j, bufi);
472 grpnms[2 * (i * nNHC_ + j) + 1] = gmx_strdup(buf);
475 itcb_ = get_ebin_space(ebin_, mdeb_n_, grpnms, unit_invtime);
481 for (i = 0; (i < nTC_); i++)
483 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
484 bufi = *(groups->groupNames[ni]);
485 sprintf(buf, "Xi-%s", bufi);
486 grpnms[2 * i] = gmx_strdup(buf);
487 sprintf(buf, "vXi-%s", bufi);
488 grpnms[2 * i + 1] = gmx_strdup(buf);
490 itc_ = get_ebin_space(ebin_, mde_n_, grpnms, unit_invtime);
495 else if (etc_ == etcBERENDSEN || etc_ == etcYES || etc_ == etcVRESCALE)
497 for (i = 0; (i < nTC_); i++)
499 ni = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
500 sprintf(buf, "Lamb-%s", *(groups->groupNames[ni]));
501 grpnms[i] = gmx_strdup(buf);
503 itc_ = get_ebin_space(ebin_, mde_n_, grpnms, "");
507 for (i = 0; i < allocated; i++)
513 nU_ = groups->groups[SimulationAtomGroupType::Acceleration].size();
517 snew(grpnms, 3 * nU_);
518 for (i = 0; (i < nU_); i++)
520 ni = groups->groups[SimulationAtomGroupType::Acceleration][i];
521 sprintf(buf, "Ux-%s", *(groups->groupNames[ni]));
522 grpnms[3 * i + XX] = gmx_strdup(buf);
523 sprintf(buf, "Uy-%s", *(groups->groupNames[ni]));
524 grpnms[3 * i + YY] = gmx_strdup(buf);
525 sprintf(buf, "Uz-%s", *(groups->groupNames[ni]));
526 grpnms[3 * i + ZZ] = gmx_strdup(buf);
528 iu_ = get_ebin_space(ebin_, 3 * nU_, grpnms, unit_vel);
529 for (i = 0; i < 3 * nU_; i++)
536 /* Note that fp_ene should be valid on the master rank and null otherwise */
537 if (fp_ene != nullptr && startingBehavior != StartingBehavior::RestartWithAppending)
539 do_enxnms(fp_ene, &ebin_->nener, &ebin_->enm);
542 /* check whether we're going to write dh histograms */
544 if (ir->fepvals->separate_dhdl_file == esepdhdlfileNO)
546 /* Currently dh histograms are only written with dynamics */
547 if (EI_DYNAMICS(ir->eI))
551 mde_delta_h_coll_init(dhc_, ir);
554 snew(dE_, ir->fepvals->n_lambda);
559 snew(dE_, ir->fepvals->n_lambda);
564 snew(temperatures_, ir->fepvals->n_lambda);
565 numTemperatures_ = ir->fepvals->n_lambda;
566 for (i = 0; i < ir->fepvals->n_lambda; i++)
568 temperatures_[i] = ir->simtempvals->temperatures[i];
573 numTemperatures_ = 0;
577 EnergyOutput::~EnergyOutput()
583 done_mde_delta_h_coll(dhc_);
585 if (numTemperatures_ > 0)
587 sfree(temperatures_);
593 /*! \brief Print a lambda vector to a string
595 * \param[in] fep The inputrec's FEP input data
596 * \param[in] i The index of the lambda vector
597 * \param[in] get_native_lambda Whether to print the native lambda
598 * \param[in] get_names Whether to print the names rather than the values
599 * \param[in,out] str The pre-allocated string buffer to print to.
601 static void print_lambda_vector(t_lambda* fep, int i, bool get_native_lambda, bool get_names, char* str)
606 for (j = 0; j < efptNR; j++)
608 if (fep->separate_dvdl[j])
613 str[0] = 0; /* reset the string */
616 str += sprintf(str, "("); /* set the opening parenthesis*/
618 for (j = 0; j < efptNR; j++)
620 if (fep->separate_dvdl[j])
624 if (get_native_lambda && fep->init_lambda >= 0)
626 str += sprintf(str, "%.4f", fep->init_lambda);
630 str += sprintf(str, "%.4f", fep->all_lambda[j][i]);
635 str += sprintf(str, "%s", efpt_singular_names[j]);
637 /* print comma for the next item */
640 str += sprintf(str, ", ");
647 /* and add the closing parenthesis */
652 FILE* open_dhdl(const char* filename, const t_inputrec* ir, const gmx_output_env_t* oenv)
655 const char *dhdl = "dH/d\\lambda", *deltag = "\\DeltaH", *lambda = "\\lambda",
656 *lambdastate = "\\lambda state";
657 int i, nsets, nsets_de, nsetsbegin;
658 int n_lambda_terms = 0;
659 t_lambda* fep = ir->fepvals; /* for simplicity */
660 t_expanded* expand = ir->expandedvals;
661 char lambda_vec_str[STRLEN], lambda_name_str[STRLEN];
666 bool write_pV = false;
668 /* count the number of different lambda terms */
669 for (i = 0; i < efptNR; i++)
671 if (fep->separate_dvdl[i])
677 std::string title, label_x, label_y;
678 if (fep->n_lambda == 0)
680 title = gmx::formatString("%s", dhdl);
681 label_x = gmx::formatString("Time (ps)");
682 label_y = gmx::formatString("%s (%s %s)", dhdl, unit_energy, "[\\lambda]\\S-1\\N");
686 title = gmx::formatString("%s and %s", dhdl, deltag);
687 label_x = gmx::formatString("Time (ps)");
688 label_y = gmx::formatString("%s and %s (%s %s)", dhdl, deltag, unit_energy,
689 "[\\8l\\4]\\S-1\\N");
691 fp = gmx_fio_fopen(filename, "w+");
692 xvgr_header(fp, title.c_str(), label_x, label_y, exvggtXNY, oenv);
697 buf = gmx::formatString("T = %g (K) ", ir->opts.ref_t[0]);
699 if ((ir->efep != efepSLOWGROWTH) && (ir->efep != efepEXPANDED))
701 if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
703 /* compatibility output */
704 buf += gmx::formatString("%s = %.4f", lambda, fep->init_lambda);
708 print_lambda_vector(fep, fep->init_fep_state, true, false, lambda_vec_str);
709 print_lambda_vector(fep, fep->init_fep_state, true, true, lambda_name_str);
710 buf += gmx::formatString("%s %d: %s = %s", lambdastate, fep->init_fep_state,
711 lambda_name_str, lambda_vec_str);
714 xvgr_subtitle(fp, buf.c_str(), oenv);
718 if (fep->dhdl_derivatives == edhdlderivativesYES)
720 nsets_dhdl = n_lambda_terms;
722 /* count the number of delta_g states */
723 nsets_de = fep->lambda_stop_n - fep->lambda_start_n;
725 nsets = nsets_dhdl + nsets_de; /* dhdl + fep differences */
727 if (fep->n_lambda > 0 && (expand->elmcmove > elmcmoveNO))
729 nsets += 1; /*add fep state for expanded ensemble */
732 if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
734 nsets += 1; /* add energy to the dhdl as well */
738 if ((ir->epc != epcNO) && (fep->n_lambda > 0) && (fep->init_lambda < 0))
740 nsetsextend += 1; /* for PV term, other terms possible if required for
741 the reduced potential (only needed with foreign
742 lambda, and only output when init_lambda is not
743 set in order to maintain compatibility of the
747 std::vector<std::string> setname(nsetsextend);
749 if (expand->elmcmove > elmcmoveNO)
751 /* state for the fep_vals, if we have alchemical sampling */
752 setname[s++] = "Thermodynamic state";
755 if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
758 switch (fep->edHdLPrintEnergy)
760 case edHdLPrintEnergyPOTENTIAL:
761 energy = gmx::formatString("%s (%s)", "Potential Energy", unit_energy);
763 case edHdLPrintEnergyTOTAL:
764 case edHdLPrintEnergyYES:
765 default: energy = gmx::formatString("%s (%s)", "Total Energy", unit_energy);
767 setname[s++] = energy;
770 if (fep->dhdl_derivatives == edhdlderivativesYES)
772 for (i = 0; i < efptNR; i++)
774 if (fep->separate_dvdl[i])
776 std::string derivative;
777 if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
779 /* compatibility output */
780 derivative = gmx::formatString("%s %s %.4f", dhdl, lambda, fep->init_lambda);
784 double lam = fep->init_lambda;
785 if (fep->init_lambda < 0)
787 lam = fep->all_lambda[i][fep->init_fep_state];
789 derivative = gmx::formatString("%s %s = %.4f", dhdl, efpt_singular_names[i], lam);
791 setname[s++] = derivative;
796 if (fep->n_lambda > 0)
798 /* g_bar has to determine the lambda values used in this simulation
799 * from this xvg legend.
802 if (expand->elmcmove > elmcmoveNO)
804 nsetsbegin = 1; /* for including the expanded ensemble */
811 if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
815 nsetsbegin += nsets_dhdl;
817 for (i = fep->lambda_start_n; i < fep->lambda_stop_n; i++)
819 print_lambda_vector(fep, i, false, false, lambda_vec_str);
821 if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
823 /* for compatible dhdl.xvg files */
824 buf = gmx::formatString("%s %s %s", deltag, lambda, lambda_vec_str);
828 buf = gmx::formatString("%s %s to %s", deltag, lambda, lambda_vec_str);
833 /* print the temperature for this state if doing simulated annealing */
834 buf += gmx::formatString(
835 "T = %g (%s)", ir->simtempvals->temperatures[s - (nsetsbegin)], unit_temp_K);
841 setname[s++] = gmx::formatString("pV (%s)", unit_energy);
844 xvgrLegend(fp, setname, oenv);
853 void EnergyOutput::addDataAtEnergyStep(bool bDoDHDL,
857 const gmx_enerdata_t* enerd,
859 const t_expanded* expand,
861 PTCouplingArrays ptCouplingArrays,
867 const gmx_ekindata_t* ekind,
869 const gmx::Constraints* constr)
871 int j, k, kk, n, gid;
872 real crmsd[2], tmp6[6];
873 real bs[tricl_boxs_nm.size()], vol, dens, pv, enthalpy;
875 double store_dhdl[efptNR];
876 real store_energy = 0;
879 /* Do NOT use the box in the state variable, but the separate box provided
880 * as an argument. This is because we sometimes need to write the box from
881 * the last timestep to match the trajectory frames.
883 add_ebin_indexed(ebin_, ie_, gmx::ArrayRef<bool>(bEner_), enerd->term, bSum);
886 crmsd[0] = constr->rmsd();
887 add_ebin(ebin_, iconrmsd_, nCrmsd_, crmsd, false);
900 nboxs = tricl_boxs_nm.size();
907 nboxs = boxs_nm.size();
909 vol = box[XX][XX] * box[YY][YY] * box[ZZ][ZZ];
910 dens = (tmass * AMU) / (vol * NANO * NANO * NANO);
911 add_ebin(ebin_, ib_, nboxs, bs, bSum);
912 add_ebin(ebin_, ivol_, 1, &vol, bSum);
913 add_ebin(ebin_, idens_, 1, &dens, bSum);
917 /* This is pV (in kJ/mol). The pressure is the reference pressure,
918 not the instantaneous pressure */
919 pv = vol * ref_p_ / PRESFAC;
921 add_ebin(ebin_, ipv_, 1, &pv, bSum);
922 enthalpy = pv + enerd->term[F_ETOT];
923 add_ebin(ebin_, ienthalpy_, 1, &enthalpy, bSum);
928 add_ebin(ebin_, isvir_, 9, svir[0], bSum);
929 add_ebin(ebin_, ifvir_, 9, fvir[0], bSum);
933 add_ebin(ebin_, ivir_, 9, vir[0], bSum);
934 add_ebin(ebin_, ipres_, 9, pres[0], bSum);
935 tmp = (pres[ZZ][ZZ] - (pres[XX][XX] + pres[YY][YY]) * 0.5) * box[ZZ][ZZ];
936 add_ebin(ebin_, isurft_, 1, &tmp, bSum);
938 if (epc_ == epcPARRINELLORAHMAN || epc_ == epcMTTK)
940 tmp6[0] = ptCouplingArrays.boxv[XX][XX];
941 tmp6[1] = ptCouplingArrays.boxv[YY][YY];
942 tmp6[2] = ptCouplingArrays.boxv[ZZ][ZZ];
943 tmp6[3] = ptCouplingArrays.boxv[YY][XX];
944 tmp6[4] = ptCouplingArrays.boxv[ZZ][XX];
945 tmp6[5] = ptCouplingArrays.boxv[ZZ][YY];
946 add_ebin(ebin_, ipc_, bTricl_ ? 6 : 3, tmp6, bSum);
950 add_ebin(ebin_, imu_, 3, mu_tot, bSum);
952 if (ekind && ekind->cosacc.cos_accel != 0)
954 vol = box[XX][XX] * box[YY][YY] * box[ZZ][ZZ];
955 dens = (tmass * AMU) / (vol * NANO * NANO * NANO);
956 add_ebin(ebin_, ivcos_, 1, &(ekind->cosacc.vcos), bSum);
957 /* 1/viscosity, unit 1/(kg m^-1 s^-1) */
959 / (ekind->cosacc.cos_accel / (ekind->cosacc.vcos * PICO) * dens
960 * gmx::square(box[ZZ][ZZ] * NANO / (2 * M_PI)));
961 add_ebin(ebin_, ivisc_, 1, &tmp, bSum);
966 for (int i = 0; (i < nEg_); i++)
968 for (j = i; (j < nEg_); j++)
970 gid = GID(i, j, nEg_);
971 for (k = kk = 0; (k < egNR); k++)
975 eee[kk++] = enerd->grpp.ener[k][gid];
978 add_ebin(ebin_, igrp_[n], nEc_, eee, bSum);
986 for (int i = 0; (i < nTC_); i++)
988 tmp_r_[i] = ekind->tcstat[i].T;
990 add_ebin(ebin_, itemp_, nTC_, tmp_r_, bSum);
992 if (etc_ == etcNOSEHOOVER)
994 /* whether to print Nose-Hoover chains: */
999 for (int i = 0; (i < nTC_); i++)
1001 for (j = 0; j < nNHC_; j++)
1004 tmp_r_[2 * k] = ptCouplingArrays.nosehoover_xi[k];
1005 tmp_r_[2 * k + 1] = ptCouplingArrays.nosehoover_vxi[k];
1008 add_ebin(ebin_, itc_, mde_n_, tmp_r_, bSum);
1012 for (int i = 0; (i < nTCP_); i++)
1014 for (j = 0; j < nNHC_; j++)
1017 tmp_r_[2 * k] = ptCouplingArrays.nhpres_xi[k];
1018 tmp_r_[2 * k + 1] = ptCouplingArrays.nhpres_vxi[k];
1021 add_ebin(ebin_, itcb_, mdeb_n_, tmp_r_, bSum);
1026 for (int i = 0; (i < nTC_); i++)
1028 tmp_r_[2 * i] = ptCouplingArrays.nosehoover_xi[i];
1029 tmp_r_[2 * i + 1] = ptCouplingArrays.nosehoover_vxi[i];
1031 add_ebin(ebin_, itc_, mde_n_, tmp_r_, bSum);
1035 else if (etc_ == etcBERENDSEN || etc_ == etcYES || etc_ == etcVRESCALE)
1037 for (int i = 0; (i < nTC_); i++)
1039 tmp_r_[i] = ekind->tcstat[i].lambda;
1041 add_ebin(ebin_, itc_, nTC_, tmp_r_, bSum);
1045 if (ekind && nU_ > 1)
1047 for (int i = 0; (i < nU_); i++)
1049 copy_rvec(ekind->grpstat[i].u, tmp_v_[i]);
1051 add_ebin(ebin_, iu_, 3 * nU_, tmp_v_[0], bSum);
1054 ebin_increase_count(1, ebin_, bSum);
1056 // BAR + thermodynamic integration values
1057 if ((fp_dhdl_ || dhc_) && bDoDHDL)
1059 const auto& foreignTerms = enerd->foreignLambdaTerms;
1060 for (int i = 0; i < foreignTerms.numLambdas(); i++)
1062 /* zero for simulated tempering */
1063 dE_[i] = foreignTerms.deltaH(i);
1064 if (numTemperatures_ > 0)
1066 GMX_RELEASE_ASSERT(numTemperatures_ > fep_state,
1067 "Number of lambdas in state is bigger then in input record");
1069 numTemperatures_ >= foreignTerms.numLambdas(),
1070 "Number of lambdas in energy data is bigger then in input record");
1071 /* MRS: is this right, given the way we have defined the exchange probabilities? */
1072 /* is this even useful to have at all? */
1073 dE_[i] += (temperatures_[i] / temperatures_[fep_state] - 1.0) * enerd->term[F_EKIN];
1079 fprintf(fp_dhdl_, "%.4f", time);
1080 /* the current free energy state */
1082 /* print the current state if we are doing expanded ensemble */
1083 if (expand->elmcmove > elmcmoveNO)
1085 fprintf(fp_dhdl_, " %4d", fep_state);
1087 /* total energy (for if the temperature changes */
1089 if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
1091 switch (fep->edHdLPrintEnergy)
1093 case edHdLPrintEnergyPOTENTIAL: store_energy = enerd->term[F_EPOT]; break;
1094 case edHdLPrintEnergyTOTAL:
1095 case edHdLPrintEnergyYES:
1096 default: store_energy = enerd->term[F_ETOT];
1098 fprintf(fp_dhdl_, " %#.8g", store_energy);
1101 if (fep->dhdl_derivatives == edhdlderivativesYES)
1103 for (int i = 0; i < efptNR; i++)
1105 if (fep->separate_dvdl[i])
1107 /* assumes F_DVDL is first */
1108 fprintf(fp_dhdl_, " %#.8g", enerd->term[F_DVDL + i]);
1112 for (int i = fep->lambda_start_n; i < fep->lambda_stop_n; i++)
1114 fprintf(fp_dhdl_, " %#.8g", dE_[i]);
1116 if (bDynBox_ && bDiagPres_ && (epc_ != epcNO) && foreignTerms.numLambdas() > 0
1117 && (fep->init_lambda < 0))
1119 fprintf(fp_dhdl_, " %#.8g", pv); /* PV term only needed when
1120 there are alternate state
1121 lambda and we're not in
1122 compatibility mode */
1124 fprintf(fp_dhdl_, "\n");
1125 /* and the binary free energy output */
1127 if (dhc_ && bDoDHDL)
1130 for (int i = 0; i < efptNR; i++)
1132 if (fep->separate_dvdl[i])
1134 /* assumes F_DVDL is first */
1135 store_dhdl[idhdl] = enerd->term[F_DVDL + i];
1139 store_energy = enerd->term[F_ETOT];
1140 /* store_dh is dE */
1141 mde_delta_h_coll_add_dh(dhc_, static_cast<double>(fep_state), store_energy, pv,
1142 store_dhdl, dE_ + fep->lambda_start_n, time);
1147 void EnergyOutput::recordNonEnergyStep()
1149 ebin_increase_count(1, ebin_, false);
1152 void EnergyOutput::printHeader(FILE* log, int64_t steps, double time)
1159 "Step", "Time", gmx_step_str(steps, buf), time);
1162 void EnergyOutput::printStepToEnergyFile(ener_file* fp_ene,
1176 fr.nsteps = ebin_->nsteps;
1178 fr.nsum = ebin_->nsum;
1179 fr.nre = (bEne) ? ebin_->nener : 0;
1181 int ndisre = bDR ? fcd->disres->npair : 0;
1182 /* these are for the old-style blocks (1 subblock, only reals), because
1183 there can be only one per ID for these */
1187 /* Optional additional old-style (real-only) blocks. */
1188 for (int i = 0; i < enxNR; i++)
1193 if (bOR && fcd->orires->nr > 0)
1195 t_oriresdata& orires = *fcd->orires;
1196 diagonalize_orires_tensors(&orires);
1197 nr[enxOR] = orires.nr;
1198 block[enxOR] = orires.otav;
1200 nr[enxORI] = (orires.oinsl != orires.otav) ? orires.nr : 0;
1201 block[enxORI] = orires.oinsl;
1202 id[enxORI] = enxORI;
1203 nr[enxORT] = orires.nex * 12;
1204 block[enxORT] = orires.eig;
1205 id[enxORT] = enxORT;
1208 /* whether we are going to write anything out: */
1209 if (fr.nre || ndisre || nr[enxOR] || nr[enxORI])
1211 /* the old-style blocks go first */
1213 for (int i = 0; i < enxNR; i++)
1220 add_blocks_enxframe(&fr, fr.nblock);
1221 for (int b = 0; b < fr.nblock; b++)
1223 add_subblocks_enxblock(&(fr.block[b]), 1);
1224 fr.block[b].id = id[b];
1225 fr.block[b].sub[0].nr = nr[b];
1227 fr.block[b].sub[0].type = xdr_datatype_float;
1228 fr.block[b].sub[0].fval = block[b];
1230 fr.block[b].sub[0].type = xdr_datatype_double;
1231 fr.block[b].sub[0].dval = block[b];
1235 /* check for disre block & fill it. */
1240 add_blocks_enxframe(&fr, fr.nblock);
1242 add_subblocks_enxblock(&(fr.block[db]), 2);
1243 const t_disresdata& disres = *fcd->disres;
1244 fr.block[db].id = enxDISRE;
1245 fr.block[db].sub[0].nr = ndisre;
1246 fr.block[db].sub[1].nr = ndisre;
1248 fr.block[db].sub[0].type = xdr_datatype_float;
1249 fr.block[db].sub[1].type = xdr_datatype_float;
1250 fr.block[db].sub[0].fval = disres.rt;
1251 fr.block[db].sub[1].fval = disres.rm3tav;
1253 fr.block[db].sub[0].type = xdr_datatype_double;
1254 fr.block[db].sub[1].type = xdr_datatype_double;
1255 fr.block[db].sub[0].dval = disres.rt;
1256 fr.block[db].sub[1].dval = disres.rm3tav;
1259 /* here we can put new-style blocks */
1261 /* Free energy perturbation blocks */
1264 mde_delta_h_coll_handle_block(dhc_, &fr, fr.nblock);
1267 /* we can now free & reset the data in the blocks */
1270 mde_delta_h_coll_reset(dhc_);
1273 /* AWH bias blocks. */
1274 if (awh != nullptr) // TODO: add boolean flag.
1276 awh->writeToEnergyFrame(step, &fr);
1279 /* do the actual I/O */
1280 do_enx(fp_ene, &fr);
1283 /* We have stored the sums, so reset the sum history */
1284 reset_ebin_sums(ebin_);
1290 if (bOR && fcd->orires->nr > 0)
1292 print_orires_log(log, fcd->orires);
1295 fprintf(log, " Energies (%s)\n", unit_energy);
1296 pr_ebin(log, ebin_, ie_, f_nre_ + nCrmsd_, 5, eprNORMAL, true);
1301 void EnergyOutput::printAnnealingTemperatures(FILE* log, const SimulationGroups* groups, t_grpopts* opts)
1307 for (int i = 0; i < opts->ngtc; i++)
1309 if (opts->annealing[i] != eannNO)
1311 fprintf(log, "Current ref_t for group %s: %8.1f\n",
1312 *(groups->groupNames[groups->groups[SimulationAtomGroupType::TemperatureCoupling][i]]),
1321 void EnergyOutput::printAverages(FILE* log, const SimulationGroups* groups)
1323 if (ebin_->nsum_sim <= 0)
1327 fprintf(log, "Not enough data recorded to report energy averages\n");
1334 char buf1[22], buf2[22];
1336 fprintf(log, "\t<====== ############### ==>\n");
1337 fprintf(log, "\t<==== A V E R A G E S ====>\n");
1338 fprintf(log, "\t<== ############### ======>\n\n");
1340 fprintf(log, "\tStatistics over %s steps using %s frames\n",
1341 gmx_step_str(ebin_->nsteps_sim, buf1), gmx_step_str(ebin_->nsum_sim, buf2));
1344 fprintf(log, " Energies (%s)\n", unit_energy);
1345 pr_ebin(log, ebin_, ie_, f_nre_ + nCrmsd_, 5, eprAVER, true);
1350 pr_ebin(log, ebin_, ib_, bTricl_ ? tricl_boxs_nm.size() : boxs_nm.size(), 5, eprAVER, true);
1355 fprintf(log, " Constraint Virial (%s)\n", unit_energy);
1356 pr_ebin(log, ebin_, isvir_, 9, 3, eprAVER, false);
1358 fprintf(log, " Force Virial (%s)\n", unit_energy);
1359 pr_ebin(log, ebin_, ifvir_, 9, 3, eprAVER, false);
1364 fprintf(log, " Total Virial (%s)\n", unit_energy);
1365 pr_ebin(log, ebin_, ivir_, 9, 3, eprAVER, false);
1367 fprintf(log, " Pressure (%s)\n", unit_pres_bar);
1368 pr_ebin(log, ebin_, ipres_, 9, 3, eprAVER, false);
1373 fprintf(log, " Total Dipole (%s)\n", unit_dipole_D);
1374 pr_ebin(log, ebin_, imu_, 3, 3, eprAVER, false);
1380 int padding = 8 - strlen(unit_energy);
1381 fprintf(log, "%*sEpot (%s) ", padding, "", unit_energy);
1382 for (int i = 0; (i < egNR); i++)
1386 fprintf(log, "%12s ", egrp_nm[i]);
1392 for (int i = 0; (i < nEg_); i++)
1394 int ni = groups->groups[SimulationAtomGroupType::EnergyOutput][i];
1395 for (int j = i; (j < nEg_); j++)
1397 int nj = groups->groups[SimulationAtomGroupType::EnergyOutput][j];
1399 14 - (strlen(*(groups->groupNames[ni])) + strlen(*(groups->groupNames[nj])));
1400 fprintf(log, "%*s%s-%s", padding, "", *(groups->groupNames[ni]),
1401 *(groups->groupNames[nj]));
1402 pr_ebin(log, ebin_, igrp_[n], nEc_, nEc_, eprAVER, false);
1410 pr_ebin(log, ebin_, itemp_, nTC_, 4, eprAVER, true);
1415 fprintf(log, "%15s %12s %12s %12s\n", "Group", "Ux", "Uy", "Uz");
1416 for (int i = 0; (i < nU_); i++)
1418 int ni = groups->groups[SimulationAtomGroupType::Acceleration][i];
1419 fprintf(log, "%15s", *groups->groupNames[ni]);
1420 pr_ebin(log, ebin_, iu_ + 3 * i, 3, 3, eprAVER, false);
1427 void EnergyOutput::fillEnergyHistory(energyhistory_t* enerhist) const
1429 const t_ebin* const ebin = ebin_;
1431 enerhist->nsteps = ebin->nsteps;
1432 enerhist->nsum = ebin->nsum;
1433 enerhist->nsteps_sim = ebin->nsteps_sim;
1434 enerhist->nsum_sim = ebin->nsum_sim;
1438 /* This will only actually resize the first time */
1439 enerhist->ener_ave.resize(ebin->nener);
1440 enerhist->ener_sum.resize(ebin->nener);
1442 for (int i = 0; i < ebin->nener; i++)
1444 enerhist->ener_ave[i] = ebin->e[i].eav;
1445 enerhist->ener_sum[i] = ebin->e[i].esum;
1449 if (ebin->nsum_sim > 0)
1451 /* This will only actually resize the first time */
1452 enerhist->ener_sum_sim.resize(ebin->nener);
1454 for (int i = 0; i < ebin->nener; i++)
1456 enerhist->ener_sum_sim[i] = ebin->e_sim[i].esum;
1461 mde_delta_h_coll_update_energyhistory(dhc_, enerhist);
1465 void EnergyOutput::restoreFromEnergyHistory(const energyhistory_t& enerhist)
1467 unsigned int nener = static_cast<unsigned int>(ebin_->nener);
1469 if ((enerhist.nsum > 0 && nener != enerhist.ener_sum.size())
1470 || (enerhist.nsum_sim > 0 && nener != enerhist.ener_sum_sim.size()))
1473 "Mismatch between number of energies in run input (%u) and checkpoint file (%zu "
1475 nener, enerhist.ener_sum.size(), enerhist.ener_sum_sim.size());
1478 ebin_->nsteps = enerhist.nsteps;
1479 ebin_->nsum = enerhist.nsum;
1480 ebin_->nsteps_sim = enerhist.nsteps_sim;
1481 ebin_->nsum_sim = enerhist.nsum_sim;
1483 for (int i = 0; i < ebin_->nener; i++)
1485 ebin_->e[i].eav = (enerhist.nsum > 0 ? enerhist.ener_ave[i] : 0);
1486 ebin_->e[i].esum = (enerhist.nsum > 0 ? enerhist.ener_sum[i] : 0);
1487 ebin_->e_sim[i].esum = (enerhist.nsum_sim > 0 ? enerhist.ener_sum_sim[i] : 0);
1491 mde_delta_h_coll_restore_energyhistory(dhc_, enerhist.deltaHForeignLambdas.get());
1495 int EnergyOutput::numEnergyTerms() const
1497 return ebin_->nener;