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39 #include "mdebin_bar.h"
48 #include "gromacs/fileio/enxio.h"
49 #include "gromacs/mdlib/mdebin.h"
50 #include "gromacs/mdtypes/energyhistory.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/gmxassert.h"
55 #include "gromacs/utility/smalloc.h"
57 /* reset the delta_h list to prepare it for new values */
58 static void mde_delta_h_reset(t_mde_delta_h *dh)
64 /* initialize the delta_h list */
65 static void mde_delta_h_init(t_mde_delta_h *dh, int nbins,
66 double dx, unsigned int ndhmax,
67 int type, int derivative, int nlambda,
73 dh->derivative = derivative;
74 dh->nlambda = nlambda;
76 snew(dh->lambda, nlambda);
77 for (i = 0; i < nlambda; i++)
80 dh->lambda[i] = lambda[i];
84 snew(dh->subblock_meta_d, dh->nlambda+1);
86 dh->ndhmax = ndhmax+2;
87 for (i = 0; i < 2; i++)
92 snew(dh->dh, dh->ndhmax);
93 snew(dh->dhf, dh->ndhmax);
95 if (nbins <= 0 || dx < GMX_REAL_EPS*10)
102 /* pre-allocate the histogram */
103 dh->nhist = 2; /* energies and derivatives histogram */
106 for (i = 0; i < dh->nhist; i++)
108 snew(dh->bin[i], dh->nbins);
111 mde_delta_h_reset(dh);
114 static void done_mde_delta_h(t_mde_delta_h *dh)
117 sfree(dh->subblock_meta_d);
120 for (int i = 0; i < dh->nhist; i++)
126 /* Add a value to the delta_h list */
127 static void mde_delta_h_add_dh(t_mde_delta_h *dh, double delta_h)
129 if (dh->ndh >= dh->ndhmax)
131 gmx_incons("delta_h array not big enough!");
133 dh->dh[dh->ndh] = delta_h;
137 /* construct histogram with index hi */
138 static void mde_delta_h_make_hist(t_mde_delta_h *dh, int hi, gmx_bool invert)
140 double min_dh = FLT_MAX;
141 double max_dh = -FLT_MAX;
143 double max_dh_hist; /* maximum binnable dh value */
144 double min_dh_hist; /* minimum binnable dh value */
146 double f; /* energy mult. factor */
148 /* by applying a -1 scaling factor on the energies we get the same as
149 having a negative dx, but we don't need to fix the min/max values
150 beyond inverting x0 */
153 /* first find min and max */
154 for (i = 0; i < dh->ndh; i++)
156 if (f*dh->dh[i] < min_dh)
158 min_dh = f*dh->dh[i];
160 if (f*dh->dh[i] > max_dh)
162 max_dh = f*dh->dh[i];
166 /* reset the histogram */
167 for (i = 0; i < dh->nbins; i++)
173 /* The starting point of the histogram is the lowest value found:
174 that value has the highest contribution to the free energy.
176 Get this start value in number of histogram dxs from zero,
179 dh->x0[hi] = static_cast<int64_t>(floor(min_dh/dx));
181 min_dh_hist = (dh->x0[hi])*dx;
182 max_dh_hist = (dh->x0[hi] + dh->nbins + 1)*dx;
184 /* and fill the histogram*/
185 for (i = 0; i < dh->ndh; i++)
189 /* Determine the bin number. If it doesn't fit into the histogram,
190 add it to the last bin.
191 We check the max_dh_int range because converting to integers
192 might lead to overflow with unpredictable results.*/
193 if ( (f*dh->dh[i] >= min_dh_hist) && (f*dh->dh[i] <= max_dh_hist ) )
195 bin = static_cast<unsigned int>( (f*dh->dh[i] - min_dh_hist)/dx );
201 /* double-check here because of possible round-off errors*/
202 if (bin >= dh->nbins)
206 if (bin > dh->maxbin[hi])
208 dh->maxbin[hi] = bin;
214 /* make sure we include a bin with 0 if we didn't use the full
215 histogram width. This can then be used as an indication that
216 all the data was binned. */
217 if (dh->maxbin[hi] < dh->nbins-1)
224 static void mde_delta_h_handle_block(t_mde_delta_h *dh, t_enxblock *blk)
226 /* first check which type we should use: histogram or raw data */
231 /* We write raw data.
232 Raw data consists of 3 subblocks: an int metadata block
233 with type and derivative index, a foreign lambda block
234 and and the data itself */
235 add_subblocks_enxblock(blk, 3);
240 dh->subblock_meta_i[0] = dh->type; /* block data type */
241 dh->subblock_meta_i[1] = dh->derivative; /* derivative direction if
242 applicable (in indices
243 starting from first coord in
244 the main delta_h_coll) */
246 blk->sub[0].type = xdr_datatype_int;
247 blk->sub[0].ival = dh->subblock_meta_i;
250 for (i = 0; i < dh->nlambda; i++)
252 dh->subblock_meta_d[i] = dh->lambda[i];
254 blk->sub[1].nr = dh->nlambda;
255 blk->sub[1].type = xdr_datatype_double;
256 blk->sub[1].dval = dh->subblock_meta_d;
259 /* check if there's actual data to be written. */
265 blk->sub[2].nr = dh->ndh;
266 /* Michael commented in 2012 that this use of explicit
267 xdr_datatype_float was good for F@H for now.
268 Apparently it's still good enough. */
269 blk->sub[2].type = xdr_datatype_float;
270 for (i = 0; i < dh->ndh; i++)
272 dh->dhf[i] = static_cast<float>(dh->dh[i]);
274 blk->sub[2].fval = dh->dhf;
280 blk->sub[2].type = xdr_datatype_float;
281 blk->sub[2].fval = nullptr;
286 int nhist_written = 0;
290 /* TODO histogram metadata */
291 /* check if there's actual data to be written. */
294 gmx_bool prev_complete = FALSE;
295 /* Make the histogram(s) */
296 for (i = 0; i < dh->nhist; i++)
300 /* the first histogram is always normal, and the
301 second one is always reverse */
302 mde_delta_h_make_hist(dh, i, i == 1);
304 /* check whether this histogram contains all data: if the
305 last bin is 0, it does */
306 if (dh->bin[i][dh->nbins-1] == 0)
308 prev_complete = TRUE;
312 prev_complete = TRUE;
319 /* A histogram consists of 2, 3 or 4 subblocks:
320 the foreign lambda value + histogram spacing, the starting point,
321 and the histogram data (0, 1 or 2 blocks). */
322 add_subblocks_enxblock(blk, nhist_written+2);
325 /* subblock 1: the lambda value + the histogram spacing */
326 if (dh->nlambda == 1)
328 /* for backward compatibility */
329 dh->subblock_meta_d[0] = dh->lambda[0];
333 dh->subblock_meta_d[0] = -1;
334 for (i = 0; i < dh->nlambda; i++)
336 dh->subblock_meta_d[2+i] = dh->lambda[i];
339 dh->subblock_meta_d[1] = dh->dx;
340 blk->sub[0].nr = 2+ ((dh->nlambda > 1) ? dh->nlambda : 0);
341 blk->sub[0].type = xdr_datatype_double;
342 blk->sub[0].dval = dh->subblock_meta_d;
344 /* subblock 2: the starting point(s) as a long integer */
345 dh->subblock_meta_l[0] = nhist_written;
346 dh->subblock_meta_l[1] = dh->type; /*dh->derivative ? 1 : 0;*/
348 for (i = 0; i < nhist_written; i++)
350 dh->subblock_meta_l[k++] = dh->x0[i];
352 /* append the derivative data */
353 dh->subblock_meta_l[k++] = dh->derivative;
355 blk->sub[1].nr = nhist_written+3;
356 blk->sub[1].type = xdr_datatype_int64;
357 blk->sub[1].lval = dh->subblock_meta_l;
359 /* subblock 3 + 4 : the histogram data */
360 for (i = 0; i < nhist_written; i++)
362 blk->sub[i+2].nr = dh->maxbin[i]+1; /* it's +1 because size=index+1
364 blk->sub[i+2].type = xdr_datatype_int;
365 blk->sub[i+2].ival = dh->bin[i];
370 /* initialize the collection*/
371 void mde_delta_h_coll_init(t_mde_delta_h_coll *dhc, const t_inputrec *ir)
375 int ndhmax = ir->nstenergy/ir->nstcalcenergy;
376 t_lambda *fep = ir->fepvals;
378 dhc->temperature = ir->opts.ref_t[0]; /* only store system temperature */
379 dhc->start_time = 0.;
380 dhc->delta_time = ir->delta_t*ir->fepvals->nstdhdl;
381 dhc->start_time_set = FALSE;
383 /* this is the compatibility lambda value. If it is >=0, it is valid,
384 and there is either an old-style lambda or a slow growth simulation. */
385 dhc->start_lambda = ir->fepvals->init_lambda;
386 /* for continuous change of lambda values */
387 dhc->delta_lambda = ir->fepvals->delta_lambda*ir->fepvals->nstdhdl;
389 if (dhc->start_lambda < 0)
391 /* create the native lambda vectors */
392 dhc->lambda_index = fep->init_fep_state;
393 dhc->n_lambda_vec = 0;
394 for (i = 0; i < efptNR; i++)
396 if (fep->separate_dvdl[i])
401 snew(dhc->native_lambda_vec, dhc->n_lambda_vec);
402 snew(dhc->native_lambda_components, dhc->n_lambda_vec);
404 for (i = 0; i < efptNR; i++)
406 if (fep->separate_dvdl[i])
408 dhc->native_lambda_components[j] = i;
409 if (fep->init_fep_state >= 0 &&
410 fep->init_fep_state < fep->n_lambda)
412 dhc->native_lambda_vec[j] =
413 fep->all_lambda[i][fep->init_fep_state];
417 dhc->native_lambda_vec[j] = -1;
425 /* don't allocate the meta-data subblocks for lambda vectors */
426 dhc->native_lambda_vec = nullptr;
427 dhc->n_lambda_vec = 0;
428 dhc->native_lambda_components = nullptr;
429 dhc->lambda_index = -1;
431 /* allocate metadata subblocks */
432 snew(dhc->subblock_d, 5 + dhc->n_lambda_vec);
433 snew(dhc->subblock_i, 1 + dhc->n_lambda_vec);
435 /* now decide which data to write out */
438 dhc->dh_expanded = nullptr;
439 dhc->dh_energy = nullptr;
440 dhc->dh_pv = nullptr;
442 /* total number of raw data point collections in the sample */
446 gmx_bool bExpanded = FALSE;
447 gmx_bool bEnergy = FALSE;
448 gmx_bool bPV = FALSE;
449 int n_lambda_components = 0;
451 /* first count the number of states */
454 if (fep->dhdl_derivatives == edhdlderivativesYES)
456 for (i = 0; i < efptNR; i++)
458 if (ir->fepvals->separate_dvdl[i])
465 /* add the lambdas */
466 dhc->nlambda = ir->fepvals->lambda_stop_n - ir->fepvals->lambda_start_n;
467 dhc->ndh += dhc->nlambda;
468 /* another compatibility check */
469 if (dhc->start_lambda < 0)
471 /* include one more for the specification of the state, by lambda or
473 if (ir->expandedvals->elmcmove > elmcmoveNO)
478 /* whether to print energies */
479 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
486 dhc->ndh += 1; /* include pressure-volume work */
491 snew(dhc->dh, dhc->ndh);
493 /* now initialize them */
494 /* the order, for now, must match that of the dhdl.xvg file because of
495 how g_energy -odh is implemented */
499 dhc->dh_expanded = dhc->dh+n;
500 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
501 ir->fepvals->dh_hist_spacing, ndhmax,
502 dhbtEXPANDED, 0, 0, nullptr);
507 dhc->dh_energy = dhc->dh+n;
508 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
509 ir->fepvals->dh_hist_spacing, ndhmax,
510 dhbtEN, 0, 0, nullptr);
514 n_lambda_components = 0;
515 if (fep->dhdl_derivatives == edhdlderivativesYES)
517 dhc->dh_dhdl = dhc->dh + n;
518 for (i = 0; i < efptNR; i++)
520 if (ir->fepvals->separate_dvdl[i])
522 /* we give it init_lambda for compatibility */
523 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
524 ir->fepvals->dh_hist_spacing, ndhmax,
525 dhbtDHDL, n_lambda_components, 1,
526 &(fep->init_lambda));
528 n_lambda_components++;
534 for (i = 0; i < efptNR; i++)
536 if (ir->fepvals->separate_dvdl[i])
538 n_lambda_components++; /* count the components */
543 /* add the lambdas */
544 dhc->dh_du = dhc->dh + n;
545 snew(lambda_vec, n_lambda_components);
546 for (i = ir->fepvals->lambda_start_n; i < ir->fepvals->lambda_stop_n; i++)
550 for (j = 0; j < efptNR; j++)
552 if (ir->fepvals->separate_dvdl[j])
554 lambda_vec[k++] = fep->all_lambda[j][i];
558 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
559 ir->fepvals->dh_hist_spacing, ndhmax,
560 dhbtDH, 0, n_lambda_components, lambda_vec);
566 dhc->dh_pv = dhc->dh+n;
567 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
568 ir->fepvals->dh_hist_spacing, ndhmax,
569 dhbtPV, 0, 0, nullptr);
575 void done_mde_delta_h_coll(t_mde_delta_h_coll *dhc)
581 sfree(dhc->native_lambda_vec);
582 sfree(dhc->native_lambda_components);
583 sfree(dhc->subblock_d);
584 sfree(dhc->subblock_i);
585 for (int i = 0; i < dhc->ndh; ++i)
587 done_mde_delta_h(&dhc->dh[i]);
593 /* add a bunch of samples - note fep_state is double to allow for better data storage */
594 void mde_delta_h_coll_add_dh(t_mde_delta_h_coll *dhc,
604 if (!dhc->start_time_set)
606 dhc->start_time_set = TRUE;
607 dhc->start_time = time;
610 for (i = 0; i < dhc->ndhdl; i++)
612 mde_delta_h_add_dh(dhc->dh_dhdl+i, dhdl[i]);
614 for (i = 0; i < dhc->nlambda; i++)
616 mde_delta_h_add_dh(dhc->dh_du+i, foreign_dU[i]);
618 if (dhc->dh_pv != nullptr)
620 mde_delta_h_add_dh(dhc->dh_pv, pV);
622 if (dhc->dh_energy != nullptr)
624 mde_delta_h_add_dh(dhc->dh_energy, energy);
626 if (dhc->dh_expanded != nullptr)
628 mde_delta_h_add_dh(dhc->dh_expanded, fep_state);
633 /* write the metadata associated with all the du blocks, and call
634 handle_block to write out all the du blocks */
635 void mde_delta_h_coll_handle_block(t_mde_delta_h_coll *dhc,
636 t_enxframe *fr, int nblock)
641 /* add one block with one subblock as the collection's own data */
643 add_blocks_enxframe(fr, nblock);
644 blk = fr->block + (nblock-1);
646 /* only allocate lambda vector component blocks if they must be written out
647 for backward compatibility */
648 if (dhc->native_lambda_components != nullptr)
650 add_subblocks_enxblock(blk, 2);
654 add_subblocks_enxblock(blk, 1);
657 dhc->subblock_d[0] = dhc->temperature; /* temperature */
658 dhc->subblock_d[1] = dhc->start_time; /* time of first sample */
659 dhc->subblock_d[2] = dhc->delta_time; /* time difference between samples */
660 dhc->subblock_d[3] = dhc->start_lambda; /* old-style lambda at starttime */
661 dhc->subblock_d[4] = dhc->delta_lambda; /* lambda diff. between samples */
662 /* set the lambda vector components if they exist */
663 if (dhc->native_lambda_components != nullptr)
665 for (i = 0; i < dhc->n_lambda_vec; i++)
667 dhc->subblock_d[5+i] = dhc->native_lambda_vec[i];
671 blk->sub[0].nr = 5 + dhc->n_lambda_vec;
672 blk->sub[0].type = xdr_datatype_double;
673 blk->sub[0].dval = dhc->subblock_d;
675 if (dhc->native_lambda_components != nullptr)
677 dhc->subblock_i[0] = dhc->lambda_index;
678 /* set the lambda vector component IDs if they exist */
679 dhc->subblock_i[1] = dhc->n_lambda_vec;
680 for (i = 0; i < dhc->n_lambda_vec; i++)
682 dhc->subblock_i[i+2] = dhc->native_lambda_components[i];
684 blk->sub[1].nr = 2 + dhc->n_lambda_vec;
685 blk->sub[1].type = xdr_datatype_int;
686 blk->sub[1].ival = dhc->subblock_i;
689 for (i = 0; i < dhc->ndh; i++)
692 add_blocks_enxframe(fr, nblock);
693 blk = fr->block + (nblock-1);
695 mde_delta_h_handle_block(dhc->dh+i, blk);
699 /* reset the data for a new round */
700 void mde_delta_h_coll_reset(t_mde_delta_h_coll *dhc)
703 for (i = 0; i < dhc->ndh; i++)
705 if (dhc->dh[i].written)
707 /* we can now throw away the data */
708 mde_delta_h_reset(dhc->dh + i);
711 dhc->start_time_set = FALSE;
714 /* set the energyhistory variables to save state */
715 void mde_delta_h_coll_update_energyhistory(const t_mde_delta_h_coll *dhc,
716 energyhistory_t *enerhist)
718 if (enerhist->deltaHForeignLambdas == nullptr)
720 enerhist->deltaHForeignLambdas = std::make_unique<delta_h_history_t>();
721 enerhist->deltaHForeignLambdas->dh.resize(dhc->ndh);
724 delta_h_history_t * const deltaH = enerhist->deltaHForeignLambdas.get();
726 GMX_RELEASE_ASSERT(deltaH->dh.size() == static_cast<size_t>(dhc->ndh), "energy history number of delta_h histograms should match inputrec's number");
728 for (int i = 0; i < dhc->ndh; i++)
730 std::vector<real> &dh = deltaH->dh[i];
731 dh.resize(dhc->dh[i].ndh);
732 std::copy(dh.begin(), dh.end(), dhc->dh[i].dh);
734 deltaH->start_time = dhc->start_time;
735 deltaH->start_lambda = dhc->start_lambda;
740 /* restore the variables from an energyhistory */
741 void mde_delta_h_coll_restore_energyhistory(t_mde_delta_h_coll *dhc,
742 const delta_h_history_t *deltaH)
744 GMX_RELEASE_ASSERT(dhc, "Should have delta_h histograms");
745 GMX_RELEASE_ASSERT(deltaH, "Should have delta_h histograms in energy history");
746 GMX_RELEASE_ASSERT(deltaH->dh.size() == static_cast<size_t>(dhc->ndh), "energy history number of delta_h histograms should match inputrec's number");
748 for (unsigned int i = 0; i < deltaH->dh.size(); i++)
750 dhc->dh[i].ndh = deltaH->dh[i].size();
751 for (unsigned int j = 0; j < dhc->dh[i].ndh; j++)
753 dhc->dh[i].dh[j] = deltaH->dh[i][j];
756 dhc->start_time = deltaH->start_time;
757 if (deltaH->start_lambda_set)
759 dhc->start_lambda = deltaH->start_lambda;
761 if (dhc->dh[0].ndh > 0)
763 dhc->start_time_set = TRUE;
767 dhc->start_time_set = FALSE;