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39 #include "mdebin_bar.h"
48 #include "gromacs/fileio/enxio.h"
49 #include "gromacs/mdlib/energyoutput.h"
50 #include "gromacs/mdtypes/energyhistory.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/trajectory/energyframe.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/gmxassert.h"
56 #include "gromacs/utility/smalloc.h"
58 /* reset the delta_h list to prepare it for new values */
59 static void mde_delta_h_reset(t_mde_delta_h *dh)
65 /* initialize the delta_h list */
66 static void mde_delta_h_init(t_mde_delta_h *dh, int nbins,
67 double dx, unsigned int ndhmax,
68 int type, int derivative, int nlambda,
74 dh->derivative = derivative;
75 dh->nlambda = nlambda;
77 snew(dh->lambda, nlambda);
78 for (i = 0; i < nlambda; i++)
81 dh->lambda[i] = lambda[i];
85 snew(dh->subblock_meta_d, dh->nlambda+1);
87 dh->ndhmax = ndhmax+2;
88 for (i = 0; i < 2; i++)
93 snew(dh->dh, dh->ndhmax);
94 snew(dh->dhf, dh->ndhmax);
96 if (nbins <= 0 || dx < GMX_REAL_EPS*10)
103 /* pre-allocate the histogram */
104 dh->nhist = 2; /* energies and derivatives histogram */
107 for (i = 0; i < dh->nhist; i++)
109 snew(dh->bin[i], dh->nbins);
112 mde_delta_h_reset(dh);
115 static void done_mde_delta_h(t_mde_delta_h *dh)
118 sfree(dh->subblock_meta_d);
121 for (int i = 0; i < dh->nhist; i++)
127 /* Add a value to the delta_h list */
128 static void mde_delta_h_add_dh(t_mde_delta_h *dh, double delta_h)
130 if (dh->ndh >= dh->ndhmax)
132 gmx_incons("delta_h array not big enough!");
134 dh->dh[dh->ndh] = delta_h;
138 /* construct histogram with index hi */
139 static void mde_delta_h_make_hist(t_mde_delta_h *dh, int hi, gmx_bool invert)
141 double min_dh = FLT_MAX;
142 double max_dh = -FLT_MAX;
144 double max_dh_hist; /* maximum binnable dh value */
145 double min_dh_hist; /* minimum binnable dh value */
147 double f; /* energy mult. factor */
149 /* by applying a -1 scaling factor on the energies we get the same as
150 having a negative dx, but we don't need to fix the min/max values
151 beyond inverting x0 */
154 /* first find min and max */
155 for (i = 0; i < dh->ndh; i++)
157 if (f*dh->dh[i] < min_dh)
159 min_dh = f*dh->dh[i];
161 if (f*dh->dh[i] > max_dh)
163 max_dh = f*dh->dh[i];
167 /* reset the histogram */
168 for (i = 0; i < dh->nbins; i++)
174 /* The starting point of the histogram is the lowest value found:
175 that value has the highest contribution to the free energy.
177 Get this start value in number of histogram dxs from zero,
180 dh->x0[hi] = static_cast<int64_t>(floor(min_dh/dx));
182 min_dh_hist = (dh->x0[hi])*dx;
183 max_dh_hist = (dh->x0[hi] + dh->nbins + 1)*dx;
185 /* and fill the histogram*/
186 for (i = 0; i < dh->ndh; i++)
190 /* Determine the bin number. If it doesn't fit into the histogram,
191 add it to the last bin.
192 We check the max_dh_int range because converting to integers
193 might lead to overflow with unpredictable results.*/
194 if ( (f*dh->dh[i] >= min_dh_hist) && (f*dh->dh[i] <= max_dh_hist ) )
196 bin = static_cast<unsigned int>( (f*dh->dh[i] - min_dh_hist)/dx );
202 /* double-check here because of possible round-off errors*/
203 if (bin >= dh->nbins)
207 if (bin > dh->maxbin[hi])
209 dh->maxbin[hi] = bin;
215 /* make sure we include a bin with 0 if we didn't use the full
216 histogram width. This can then be used as an indication that
217 all the data was binned. */
218 if (dh->maxbin[hi] < dh->nbins-1)
225 static void mde_delta_h_handle_block(t_mde_delta_h *dh, t_enxblock *blk)
227 /* first check which type we should use: histogram or raw data */
232 /* We write raw data.
233 Raw data consists of 3 subblocks: an int metadata block
234 with type and derivative index, a foreign lambda block
235 and and the data itself */
236 add_subblocks_enxblock(blk, 3);
241 dh->subblock_meta_i[0] = dh->type; /* block data type */
242 dh->subblock_meta_i[1] = dh->derivative; /* derivative direction if
243 applicable (in indices
244 starting from first coord in
245 the main delta_h_coll) */
247 blk->sub[0].type = xdr_datatype_int;
248 blk->sub[0].ival = dh->subblock_meta_i;
251 for (i = 0; i < dh->nlambda; i++)
253 dh->subblock_meta_d[i] = dh->lambda[i];
255 blk->sub[1].nr = dh->nlambda;
256 blk->sub[1].type = xdr_datatype_double;
257 blk->sub[1].dval = dh->subblock_meta_d;
260 /* check if there's actual data to be written. */
266 blk->sub[2].nr = dh->ndh;
267 /* Michael commented in 2012 that this use of explicit
268 xdr_datatype_float was good for F@H for now.
269 Apparently it's still good enough. */
270 blk->sub[2].type = xdr_datatype_float;
271 for (i = 0; i < dh->ndh; i++)
273 dh->dhf[i] = static_cast<float>(dh->dh[i]);
275 blk->sub[2].fval = dh->dhf;
281 blk->sub[2].type = xdr_datatype_float;
282 blk->sub[2].fval = nullptr;
287 int nhist_written = 0;
291 /* TODO histogram metadata */
292 /* check if there's actual data to be written. */
295 gmx_bool prev_complete = FALSE;
296 /* Make the histogram(s) */
297 for (i = 0; i < dh->nhist; i++)
301 /* the first histogram is always normal, and the
302 second one is always reverse */
303 mde_delta_h_make_hist(dh, i, i == 1);
305 /* check whether this histogram contains all data: if the
306 last bin is 0, it does */
307 if (dh->bin[i][dh->nbins-1] == 0)
309 prev_complete = TRUE;
313 prev_complete = TRUE;
320 /* A histogram consists of 2, 3 or 4 subblocks:
321 the foreign lambda value + histogram spacing, the starting point,
322 and the histogram data (0, 1 or 2 blocks). */
323 add_subblocks_enxblock(blk, nhist_written+2);
326 /* subblock 1: the lambda value + the histogram spacing */
327 if (dh->nlambda == 1)
329 /* for backward compatibility */
330 dh->subblock_meta_d[0] = dh->lambda[0];
334 dh->subblock_meta_d[0] = -1;
335 for (i = 0; i < dh->nlambda; i++)
337 dh->subblock_meta_d[2+i] = dh->lambda[i];
340 dh->subblock_meta_d[1] = dh->dx;
341 blk->sub[0].nr = 2+ ((dh->nlambda > 1) ? dh->nlambda : 0);
342 blk->sub[0].type = xdr_datatype_double;
343 blk->sub[0].dval = dh->subblock_meta_d;
345 /* subblock 2: the starting point(s) as a long integer */
346 dh->subblock_meta_l[0] = nhist_written;
347 dh->subblock_meta_l[1] = dh->type; /*dh->derivative ? 1 : 0;*/
349 for (i = 0; i < nhist_written; i++)
351 dh->subblock_meta_l[k++] = dh->x0[i];
353 /* append the derivative data */
354 dh->subblock_meta_l[k++] = dh->derivative;
356 blk->sub[1].nr = nhist_written+3;
357 blk->sub[1].type = xdr_datatype_int64;
358 blk->sub[1].lval = dh->subblock_meta_l;
360 /* subblock 3 + 4 : the histogram data */
361 for (i = 0; i < nhist_written; i++)
363 blk->sub[i+2].nr = dh->maxbin[i]+1; /* it's +1 because size=index+1
365 blk->sub[i+2].type = xdr_datatype_int;
366 blk->sub[i+2].ival = dh->bin[i];
371 /* initialize the collection*/
372 void mde_delta_h_coll_init(t_mde_delta_h_coll *dhc, const t_inputrec *ir)
376 int ndhmax = ir->nstenergy/ir->nstcalcenergy;
377 t_lambda *fep = ir->fepvals;
379 dhc->temperature = ir->opts.ref_t[0]; /* only store system temperature */
380 dhc->start_time = 0.;
381 dhc->delta_time = ir->delta_t*ir->fepvals->nstdhdl;
382 dhc->start_time_set = FALSE;
384 /* this is the compatibility lambda value. If it is >=0, it is valid,
385 and there is either an old-style lambda or a slow growth simulation. */
386 dhc->start_lambda = ir->fepvals->init_lambda;
387 /* for continuous change of lambda values */
388 dhc->delta_lambda = ir->fepvals->delta_lambda*ir->fepvals->nstdhdl;
390 if (dhc->start_lambda < 0)
392 /* create the native lambda vectors */
393 dhc->lambda_index = fep->init_fep_state;
394 dhc->n_lambda_vec = 0;
395 for (i = 0; i < efptNR; i++)
397 if (fep->separate_dvdl[i])
402 snew(dhc->native_lambda_vec, dhc->n_lambda_vec);
403 snew(dhc->native_lambda_components, dhc->n_lambda_vec);
405 for (i = 0; i < efptNR; i++)
407 if (fep->separate_dvdl[i])
409 dhc->native_lambda_components[j] = i;
410 if (fep->init_fep_state >= 0 &&
411 fep->init_fep_state < fep->n_lambda)
413 dhc->native_lambda_vec[j] =
414 fep->all_lambda[i][fep->init_fep_state];
418 dhc->native_lambda_vec[j] = -1;
426 /* don't allocate the meta-data subblocks for lambda vectors */
427 dhc->native_lambda_vec = nullptr;
428 dhc->n_lambda_vec = 0;
429 dhc->native_lambda_components = nullptr;
430 dhc->lambda_index = -1;
432 /* allocate metadata subblocks */
433 snew(dhc->subblock_d, 5 + dhc->n_lambda_vec);
434 snew(dhc->subblock_i, 1 + dhc->n_lambda_vec);
436 /* now decide which data to write out */
439 dhc->dh_expanded = nullptr;
440 dhc->dh_energy = nullptr;
441 dhc->dh_pv = nullptr;
443 /* total number of raw data point collections in the sample */
447 gmx_bool bExpanded = FALSE;
448 gmx_bool bEnergy = FALSE;
449 gmx_bool bPV = FALSE;
450 int n_lambda_components = 0;
452 /* first count the number of states */
455 if (fep->dhdl_derivatives == edhdlderivativesYES)
457 for (i = 0; i < efptNR; i++)
459 if (ir->fepvals->separate_dvdl[i])
466 /* add the lambdas */
467 dhc->nlambda = ir->fepvals->lambda_stop_n - ir->fepvals->lambda_start_n;
468 dhc->ndh += dhc->nlambda;
469 /* another compatibility check */
470 if (dhc->start_lambda < 0)
472 /* include one more for the specification of the state, by lambda or
474 if (ir->expandedvals->elmcmove > elmcmoveNO)
479 /* whether to print energies */
480 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
487 dhc->ndh += 1; /* include pressure-volume work */
492 snew(dhc->dh, dhc->ndh);
494 /* now initialize them */
495 /* the order, for now, must match that of the dhdl.xvg file because of
496 how g_energy -odh is implemented */
500 dhc->dh_expanded = dhc->dh+n;
501 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
502 ir->fepvals->dh_hist_spacing, ndhmax,
503 dhbtEXPANDED, 0, 0, nullptr);
508 dhc->dh_energy = dhc->dh+n;
509 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
510 ir->fepvals->dh_hist_spacing, ndhmax,
511 dhbtEN, 0, 0, nullptr);
515 n_lambda_components = 0;
516 if (fep->dhdl_derivatives == edhdlderivativesYES)
518 dhc->dh_dhdl = dhc->dh + n;
519 for (i = 0; i < efptNR; i++)
521 if (ir->fepvals->separate_dvdl[i])
523 /* we give it init_lambda for compatibility */
524 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
525 ir->fepvals->dh_hist_spacing, ndhmax,
526 dhbtDHDL, n_lambda_components, 1,
527 &(fep->init_lambda));
529 n_lambda_components++;
535 for (i = 0; i < efptNR; i++)
537 if (ir->fepvals->separate_dvdl[i])
539 n_lambda_components++; /* count the components */
544 /* add the lambdas */
545 dhc->dh_du = dhc->dh + n;
546 snew(lambda_vec, n_lambda_components);
547 for (i = ir->fepvals->lambda_start_n; i < ir->fepvals->lambda_stop_n; i++)
551 for (j = 0; j < efptNR; j++)
553 if (ir->fepvals->separate_dvdl[j])
555 lambda_vec[k++] = fep->all_lambda[j][i];
559 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
560 ir->fepvals->dh_hist_spacing, ndhmax,
561 dhbtDH, 0, n_lambda_components, lambda_vec);
567 dhc->dh_pv = dhc->dh+n;
568 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
569 ir->fepvals->dh_hist_spacing, ndhmax,
570 dhbtPV, 0, 0, nullptr);
576 void done_mde_delta_h_coll(t_mde_delta_h_coll *dhc)
582 sfree(dhc->native_lambda_vec);
583 sfree(dhc->native_lambda_components);
584 sfree(dhc->subblock_d);
585 sfree(dhc->subblock_i);
586 for (int i = 0; i < dhc->ndh; ++i)
588 done_mde_delta_h(&dhc->dh[i]);
594 /* add a bunch of samples - note fep_state is double to allow for better data storage */
595 void mde_delta_h_coll_add_dh(t_mde_delta_h_coll *dhc,
605 if (!dhc->start_time_set)
607 dhc->start_time_set = TRUE;
608 dhc->start_time = time;
611 for (i = 0; i < dhc->ndhdl; i++)
613 mde_delta_h_add_dh(dhc->dh_dhdl+i, dhdl[i]);
615 for (i = 0; i < dhc->nlambda; i++)
617 mde_delta_h_add_dh(dhc->dh_du+i, foreign_dU[i]);
619 if (dhc->dh_pv != nullptr)
621 mde_delta_h_add_dh(dhc->dh_pv, pV);
623 if (dhc->dh_energy != nullptr)
625 mde_delta_h_add_dh(dhc->dh_energy, energy);
627 if (dhc->dh_expanded != nullptr)
629 mde_delta_h_add_dh(dhc->dh_expanded, fep_state);
634 /* write the metadata associated with all the du blocks, and call
635 handle_block to write out all the du blocks */
636 void mde_delta_h_coll_handle_block(t_mde_delta_h_coll *dhc,
637 t_enxframe *fr, int nblock)
642 /* add one block with one subblock as the collection's own data */
644 add_blocks_enxframe(fr, nblock);
645 blk = fr->block + (nblock-1);
647 /* only allocate lambda vector component blocks if they must be written out
648 for backward compatibility */
649 if (dhc->native_lambda_components != nullptr)
651 add_subblocks_enxblock(blk, 2);
655 add_subblocks_enxblock(blk, 1);
658 dhc->subblock_d[0] = dhc->temperature; /* temperature */
659 dhc->subblock_d[1] = dhc->start_time; /* time of first sample */
660 dhc->subblock_d[2] = dhc->delta_time; /* time difference between samples */
661 dhc->subblock_d[3] = dhc->start_lambda; /* old-style lambda at starttime */
662 dhc->subblock_d[4] = dhc->delta_lambda; /* lambda diff. between samples */
663 /* set the lambda vector components if they exist */
664 if (dhc->native_lambda_components != nullptr)
666 for (i = 0; i < dhc->n_lambda_vec; i++)
668 dhc->subblock_d[5+i] = dhc->native_lambda_vec[i];
672 blk->sub[0].nr = 5 + dhc->n_lambda_vec;
673 blk->sub[0].type = xdr_datatype_double;
674 blk->sub[0].dval = dhc->subblock_d;
676 if (dhc->native_lambda_components != nullptr)
678 dhc->subblock_i[0] = dhc->lambda_index;
679 /* set the lambda vector component IDs if they exist */
680 dhc->subblock_i[1] = dhc->n_lambda_vec;
681 for (i = 0; i < dhc->n_lambda_vec; i++)
683 dhc->subblock_i[i+2] = dhc->native_lambda_components[i];
685 blk->sub[1].nr = 2 + dhc->n_lambda_vec;
686 blk->sub[1].type = xdr_datatype_int;
687 blk->sub[1].ival = dhc->subblock_i;
690 for (i = 0; i < dhc->ndh; i++)
693 add_blocks_enxframe(fr, nblock);
694 blk = fr->block + (nblock-1);
696 mde_delta_h_handle_block(dhc->dh+i, blk);
700 /* reset the data for a new round */
701 void mde_delta_h_coll_reset(t_mde_delta_h_coll *dhc)
704 for (i = 0; i < dhc->ndh; i++)
706 if (dhc->dh[i].written)
708 /* we can now throw away the data */
709 mde_delta_h_reset(dhc->dh + i);
712 dhc->start_time_set = FALSE;
715 /* set the energyhistory variables to save state */
716 void mde_delta_h_coll_update_energyhistory(const t_mde_delta_h_coll *dhc,
717 energyhistory_t *enerhist)
719 if (enerhist->deltaHForeignLambdas == nullptr)
721 enerhist->deltaHForeignLambdas = std::make_unique<delta_h_history_t>();
722 enerhist->deltaHForeignLambdas->dh.resize(dhc->ndh);
725 delta_h_history_t * const deltaH = enerhist->deltaHForeignLambdas.get();
727 GMX_RELEASE_ASSERT(deltaH->dh.size() == static_cast<size_t>(dhc->ndh), "energy history number of delta_h histograms should match inputrec's number");
729 for (int i = 0; i < dhc->ndh; i++)
731 std::vector<real> &dh = deltaH->dh[i];
732 dh.resize(dhc->dh[i].ndh);
733 std::copy(dh.begin(), dh.end(), dhc->dh[i].dh);
735 deltaH->start_time = dhc->start_time;
736 deltaH->start_lambda = dhc->start_lambda;
741 /* restore the variables from an energyhistory */
742 void mde_delta_h_coll_restore_energyhistory(t_mde_delta_h_coll *dhc,
743 const delta_h_history_t *deltaH)
745 GMX_RELEASE_ASSERT(dhc, "Should have delta_h histograms");
746 GMX_RELEASE_ASSERT(deltaH, "Should have delta_h histograms in energy history");
747 GMX_RELEASE_ASSERT(deltaH->dh.size() == static_cast<size_t>(dhc->ndh), "energy history number of delta_h histograms should match inputrec's number");
749 for (unsigned int i = 0; i < deltaH->dh.size(); i++)
751 dhc->dh[i].ndh = deltaH->dh[i].size();
752 for (unsigned int j = 0; j < dhc->dh[i].ndh; j++)
754 dhc->dh[i].dh[j] = deltaH->dh[i][j];
757 dhc->start_time = deltaH->start_time;
758 if (deltaH->start_lambda_set)
760 dhc->start_lambda = deltaH->start_lambda;
762 if (dhc->dh[0].ndh > 0)
764 dhc->start_time_set = TRUE;
768 dhc->start_time_set = FALSE;