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42 #include "gromacs/legacyheaders/typedefs.h"
43 #include "gromacs/utility/fatalerror.h"
44 #include "gromacs/legacyheaders/mdebin.h"
45 #include "gromacs/utility/smalloc.h"
46 #include "gromacs/fileio/enxio.h"
47 #include "gromacs/fileio/gmxfio.h"
48 #include "mdebin_bar.h"
50 /* reset the delta_h list to prepare it for new values */
51 static void mde_delta_h_reset(t_mde_delta_h *dh)
57 /* initialize the delta_h list */
58 static void mde_delta_h_init(t_mde_delta_h *dh, int nbins,
59 double dx, unsigned int ndhmax,
60 int type, int derivative, int nlambda,
66 dh->derivative = derivative;
68 dh->nlambda = nlambda;
70 snew(dh->lambda, nlambda);
71 for (i = 0; i < nlambda; i++)
73 dh->lambda[i] = lambda[i];
77 snew(dh->subblock_meta_d, dh->nlambda+1);
79 dh->ndhmax = ndhmax+2;
80 for (i = 0; i < 2; i++)
85 snew(dh->dh, dh->ndhmax);
86 snew(dh->dhf, dh->ndhmax);
88 if (nbins <= 0 || dx < GMX_REAL_EPS*10)
95 /* pre-allocate the histogram */
96 dh->nhist = 2; /* energies and derivatives histogram */
99 for (i = 0; i < dh->nhist; i++)
101 snew(dh->bin[i], dh->nbins);
104 mde_delta_h_reset(dh);
107 /* Add a value to the delta_h list */
108 static void mde_delta_h_add_dh(t_mde_delta_h *dh, double delta_h)
110 if (dh->ndh >= dh->ndhmax)
112 gmx_incons("delta_h array not big enough!");
114 dh->dh[dh->ndh] = delta_h;
118 /* construct histogram with index hi */
119 static void mde_delta_h_make_hist(t_mde_delta_h *dh, int hi, gmx_bool invert)
121 double min_dh = FLT_MAX;
122 double max_dh = -FLT_MAX;
124 double max_dh_hist; /* maximum binnable dh value */
125 double min_dh_hist; /* minimum binnable dh value */
127 double f; /* energy mult. factor */
129 /* by applying a -1 scaling factor on the energies we get the same as
130 having a negative dx, but we don't need to fix the min/max values
131 beyond inverting x0 */
134 /* first find min and max */
135 for (i = 0; i < dh->ndh; i++)
137 if (f*dh->dh[i] < min_dh)
139 min_dh = f*dh->dh[i];
141 if (f*dh->dh[i] > max_dh)
143 max_dh = f*dh->dh[i];
147 /* reset the histogram */
148 for (i = 0; i < dh->nbins; i++)
154 /* The starting point of the histogram is the lowest value found:
155 that value has the highest contribution to the free energy.
157 Get this start value in number of histogram dxs from zero,
160 dh->x0[hi] = (gmx_int64_t)floor(min_dh/dx);
162 min_dh_hist = (dh->x0[hi])*dx;
163 max_dh_hist = (dh->x0[hi] + dh->nbins + 1)*dx;
165 /* and fill the histogram*/
166 for (i = 0; i < dh->ndh; i++)
170 /* Determine the bin number. If it doesn't fit into the histogram,
171 add it to the last bin.
172 We check the max_dh_int range because converting to integers
173 might lead to overflow with unpredictable results.*/
174 if ( (f*dh->dh[i] >= min_dh_hist) && (f*dh->dh[i] <= max_dh_hist ) )
176 bin = (unsigned int)( (f*dh->dh[i] - min_dh_hist)/dx );
182 /* double-check here because of possible round-off errors*/
183 if (bin >= dh->nbins)
187 if (bin > dh->maxbin[hi])
189 dh->maxbin[hi] = bin;
195 /* make sure we include a bin with 0 if we didn't use the full
196 histogram width. This can then be used as an indication that
197 all the data was binned. */
198 if (dh->maxbin[hi] < dh->nbins-1)
205 void mde_delta_h_handle_block(t_mde_delta_h *dh, t_enxblock *blk)
207 /* first check which type we should use: histogram or raw data */
212 /* We write raw data.
213 Raw data consists of 3 subblocks: an int metadata block
214 with type and derivative index, a foreign lambda block
215 and and the data itself */
216 add_subblocks_enxblock(blk, 3);
221 dh->subblock_meta_i[0] = dh->type; /* block data type */
222 dh->subblock_meta_i[1] = dh->derivative; /* derivative direction if
223 applicable (in indices
224 starting from first coord in
225 the main delta_h_coll) */
227 blk->sub[0].type = xdr_datatype_int;
228 blk->sub[0].ival = dh->subblock_meta_i;
231 for (i = 0; i < dh->nlambda; i++)
233 dh->subblock_meta_d[i] = dh->lambda[i];
235 blk->sub[1].nr = dh->nlambda;
236 blk->sub[1].type = xdr_datatype_double;
237 blk->sub[1].dval = dh->subblock_meta_d;
240 /* check if there's actual data to be written. */
246 blk->sub[2].nr = dh->ndh;
247 /* For F@H for now. */
250 blk->sub[2].type = xdr_datatype_float;
251 for (i = 0; i < dh->ndh; i++)
253 dh->dhf[i] = (float)dh->dh[i];
255 blk->sub[2].fval = dh->dhf;
257 blk->sub[2].type = xdr_datatype_double;
258 blk->sub[2].dval = dh->dh;
266 blk->sub[2].type = xdr_datatype_float;
267 blk->sub[2].fval = NULL;
269 blk->sub[2].type = xdr_datatype_double;
270 blk->sub[2].dval = NULL;
276 int nhist_written = 0;
280 /* TODO histogram metadata */
281 /* check if there's actual data to be written. */
284 gmx_bool prev_complete = FALSE;
285 /* Make the histogram(s) */
286 for (i = 0; i < dh->nhist; i++)
290 /* the first histogram is always normal, and the
291 second one is always reverse */
292 mde_delta_h_make_hist(dh, i, i == 1);
294 /* check whether this histogram contains all data: if the
295 last bin is 0, it does */
296 if (dh->bin[i][dh->nbins-1] == 0)
298 prev_complete = TRUE;
302 prev_complete = TRUE;
309 /* A histogram consists of 2, 3 or 4 subblocks:
310 the foreign lambda value + histogram spacing, the starting point,
311 and the histogram data (0, 1 or 2 blocks). */
312 add_subblocks_enxblock(blk, nhist_written+2);
315 /* subblock 1: the lambda value + the histogram spacing */
316 if (dh->nlambda == 1)
318 /* for backward compatibility */
319 dh->subblock_meta_d[0] = dh->lambda[0];
323 dh->subblock_meta_d[0] = -1;
324 for (i = 0; i < dh->nlambda; i++)
326 dh->subblock_meta_d[2+i] = dh->lambda[i];
329 dh->subblock_meta_d[1] = dh->dx;
330 blk->sub[0].nr = 2+ ((dh->nlambda > 1) ? dh->nlambda : 0);
331 blk->sub[0].type = xdr_datatype_double;
332 blk->sub[0].dval = dh->subblock_meta_d;
334 /* subblock 2: the starting point(s) as a long integer */
335 dh->subblock_meta_l[0] = nhist_written;
336 dh->subblock_meta_l[1] = dh->type; /*dh->derivative ? 1 : 0;*/
338 for (i = 0; i < nhist_written; i++)
340 dh->subblock_meta_l[k++] = dh->x0[i];
342 /* append the derivative data */
343 dh->subblock_meta_l[k++] = dh->derivative;
345 blk->sub[1].nr = nhist_written+3;
346 blk->sub[1].type = xdr_datatype_int64;
347 blk->sub[1].lval = dh->subblock_meta_l;
349 /* subblock 3 + 4 : the histogram data */
350 for (i = 0; i < nhist_written; i++)
352 blk->sub[i+2].nr = dh->maxbin[i]+1; /* it's +1 because size=index+1
354 blk->sub[i+2].type = xdr_datatype_int;
355 blk->sub[i+2].ival = dh->bin[i];
360 /* initialize the collection*/
361 void mde_delta_h_coll_init(t_mde_delta_h_coll *dhc, const t_inputrec *ir)
366 int ndhmax = ir->nstenergy/ir->nstcalcenergy;
367 t_lambda *fep = ir->fepvals;
369 dhc->temperature = ir->opts.ref_t[0]; /* only store system temperature */
370 dhc->start_time = 0.;
371 dhc->delta_time = ir->delta_t*ir->fepvals->nstdhdl;
372 dhc->start_time_set = FALSE;
374 /* this is the compatibility lambda value. If it is >=0, it is valid,
375 and there is either an old-style lambda or a slow growth simulation. */
376 dhc->start_lambda = ir->fepvals->init_lambda;
377 /* for continuous change of lambda values */
378 dhc->delta_lambda = ir->fepvals->delta_lambda*ir->fepvals->nstdhdl;
380 if (dhc->start_lambda < 0)
382 /* create the native lambda vectors */
383 dhc->lambda_index = fep->init_fep_state;
384 dhc->n_lambda_vec = 0;
385 for (i = 0; i < efptNR; i++)
387 if (fep->separate_dvdl[i])
392 snew(dhc->native_lambda_vec, dhc->n_lambda_vec);
393 snew(dhc->native_lambda_components, dhc->n_lambda_vec);
395 for (i = 0; i < efptNR; i++)
397 if (fep->separate_dvdl[i])
399 dhc->native_lambda_components[j] = i;
400 if (fep->init_fep_state >= 0 &&
401 fep->init_fep_state < fep->n_lambda)
403 dhc->native_lambda_vec[j] =
404 fep->all_lambda[i][fep->init_fep_state];
408 dhc->native_lambda_vec[j] = -1;
416 /* don't allocate the meta-data subblocks for lambda vectors */
417 dhc->native_lambda_vec = NULL;
418 dhc->n_lambda_vec = 0;
419 dhc->native_lambda_components = 0;
420 dhc->lambda_index = -1;
422 /* allocate metadata subblocks */
423 snew(dhc->subblock_d, 5 + dhc->n_lambda_vec);
424 snew(dhc->subblock_i, 1 + dhc->n_lambda_vec);
426 /* now decide which data to write out */
429 dhc->dh_expanded = NULL;
430 dhc->dh_energy = NULL;
433 /* total number of raw data point collections in the sample */
437 gmx_bool bExpanded = FALSE;
438 gmx_bool bEnergy = FALSE;
439 gmx_bool bPV = FALSE;
440 int n_lambda_components = 0;
442 /* first count the number of states */
445 if (fep->dhdl_derivatives == edhdlderivativesYES)
447 for (i = 0; i < efptNR; i++)
449 if (ir->fepvals->separate_dvdl[i])
456 /* add the lambdas */
457 dhc->nlambda = ir->fepvals->lambda_stop_n - ir->fepvals->lambda_start_n;
458 dhc->ndh += dhc->nlambda;
459 /* another compatibility check */
460 if (dhc->start_lambda < 0)
462 /* include one more for the specification of the state, by lambda or
464 if (ir->expandedvals->elmcmove > elmcmoveNO)
469 /* whether to print energies */
470 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
477 dhc->ndh += 1; /* include pressure-volume work */
482 snew(dhc->dh, dhc->ndh);
484 /* now initialize them */
485 /* the order, for now, must match that of the dhdl.xvg file because of
486 how g_energy -odh is implemented */
490 dhc->dh_expanded = dhc->dh+n;
491 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
492 ir->fepvals->dh_hist_spacing, ndhmax,
493 dhbtEXPANDED, 0, 0, NULL);
498 dhc->dh_energy = dhc->dh+n;
499 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
500 ir->fepvals->dh_hist_spacing, ndhmax,
505 n_lambda_components = 0;
506 if (fep->dhdl_derivatives == edhdlderivativesYES)
508 dhc->dh_dhdl = dhc->dh + n;
509 for (i = 0; i < efptNR; i++)
511 if (ir->fepvals->separate_dvdl[i])
513 /* we give it init_lambda for compatibility */
514 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
515 ir->fepvals->dh_hist_spacing, ndhmax,
516 dhbtDHDL, n_lambda_components, 1,
517 &(fep->init_lambda));
519 n_lambda_components++;
525 for (i = 0; i < efptNR; i++)
527 if (ir->fepvals->separate_dvdl[i])
529 n_lambda_components++; /* count the components */
534 /* add the lambdas */
535 dhc->dh_du = dhc->dh + n;
536 snew(lambda_vec, n_lambda_components);
537 for (i = ir->fepvals->lambda_start_n; i < ir->fepvals->lambda_stop_n; i++)
541 for (j = 0; j < efptNR; j++)
543 if (ir->fepvals->separate_dvdl[j])
545 lambda_vec[k++] = fep->all_lambda[j][i];
549 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
550 ir->fepvals->dh_hist_spacing, ndhmax,
551 dhbtDH, 0, n_lambda_components, lambda_vec);
557 dhc->dh_pv = dhc->dh+n;
558 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
559 ir->fepvals->dh_hist_spacing, ndhmax,
566 /* add a bunch of samples - note fep_state is double to allow for better data storage */
567 void mde_delta_h_coll_add_dh(t_mde_delta_h_coll *dhc,
577 if (!dhc->start_time_set)
579 dhc->start_time_set = TRUE;
580 dhc->start_time = time;
583 for (i = 0; i < dhc->ndhdl; i++)
585 mde_delta_h_add_dh(dhc->dh_dhdl+i, dhdl[i]);
587 for (i = 0; i < dhc->nlambda; i++)
589 mde_delta_h_add_dh(dhc->dh_du+i, foreign_dU[i]);
591 if (dhc->dh_pv != NULL)
593 mde_delta_h_add_dh(dhc->dh_pv, pV);
595 if (dhc->dh_energy != NULL)
597 mde_delta_h_add_dh(dhc->dh_energy, energy);
599 if (dhc->dh_expanded != NULL)
601 mde_delta_h_add_dh(dhc->dh_expanded, fep_state);
606 /* write the metadata associated with all the du blocks, and call
607 handle_block to write out all the du blocks */
608 void mde_delta_h_coll_handle_block(t_mde_delta_h_coll *dhc,
609 t_enxframe *fr, int nblock)
614 /* add one block with one subblock as the collection's own data */
616 add_blocks_enxframe(fr, nblock);
617 blk = fr->block + (nblock-1);
619 /* only allocate lambda vector component blocks if they must be written out
620 for backward compatibility */
621 if (dhc->native_lambda_components != NULL)
623 add_subblocks_enxblock(blk, 2);
627 add_subblocks_enxblock(blk, 1);
630 dhc->subblock_d[0] = dhc->temperature; /* temperature */
631 dhc->subblock_d[1] = dhc->start_time; /* time of first sample */
632 dhc->subblock_d[2] = dhc->delta_time; /* time difference between samples */
633 dhc->subblock_d[3] = dhc->start_lambda; /* old-style lambda at starttime */
634 dhc->subblock_d[4] = dhc->delta_lambda; /* lambda diff. between samples */
635 /* set the lambda vector components if they exist */
636 if (dhc->native_lambda_components != NULL)
638 for (i = 0; i < dhc->n_lambda_vec; i++)
640 dhc->subblock_d[5+i] = dhc->native_lambda_vec[i];
644 blk->sub[0].nr = 5 + dhc->n_lambda_vec;
645 blk->sub[0].type = xdr_datatype_double;
646 blk->sub[0].dval = dhc->subblock_d;
648 if (dhc->native_lambda_components != NULL)
650 dhc->subblock_i[0] = dhc->lambda_index;
651 /* set the lambda vector component IDs if they exist */
652 dhc->subblock_i[1] = dhc->n_lambda_vec;
653 for (i = 0; i < dhc->n_lambda_vec; i++)
655 dhc->subblock_i[i+2] = dhc->native_lambda_components[i];
657 blk->sub[1].nr = 2 + dhc->n_lambda_vec;
658 blk->sub[1].type = xdr_datatype_int;
659 blk->sub[1].ival = dhc->subblock_i;
662 for (i = 0; i < dhc->ndh; i++)
665 add_blocks_enxframe(fr, nblock);
666 blk = fr->block + (nblock-1);
668 mde_delta_h_handle_block(dhc->dh+i, blk);
672 /* reset the data for a new round */
673 void mde_delta_h_coll_reset(t_mde_delta_h_coll *dhc)
676 for (i = 0; i < dhc->ndh; i++)
678 if (dhc->dh[i].written)
680 /* we can now throw away the data */
681 mde_delta_h_reset(dhc->dh + i);
684 dhc->start_time_set = FALSE;
687 /* set the energyhistory variables to save state */
688 void mde_delta_h_coll_update_energyhistory(t_mde_delta_h_coll *dhc,
689 energyhistory_t *enerhist)
694 snew(enerhist->dht, 1);
695 snew(enerhist->dht->ndh, dhc->ndh);
696 snew(enerhist->dht->dh, dhc->ndh);
697 enerhist->dht->nndh = dhc->ndh;
701 if (enerhist->dht->nndh != dhc->ndh)
703 gmx_incons("energy history number of delta_h histograms != inputrec's number");
706 for (i = 0; i < dhc->ndh; i++)
708 enerhist->dht->dh[i] = dhc->dh[i].dh;
709 enerhist->dht->ndh[i] = dhc->dh[i].ndh;
711 enerhist->dht->start_time = dhc->start_time;
712 enerhist->dht->start_lambda = dhc->start_lambda;
717 /* restore the variables from an energyhistory */
718 void mde_delta_h_coll_restore_energyhistory(t_mde_delta_h_coll *dhc,
719 energyhistory_t *enerhist)
724 if (dhc && !enerhist->dht)
726 gmx_incons("No delta_h histograms in energy history");
728 if (enerhist->dht->nndh != dhc->ndh)
730 gmx_incons("energy history number of delta_h histograms != inputrec's number");
733 for (i = 0; i < enerhist->dht->nndh; i++)
735 dhc->dh[i].ndh = enerhist->dht->ndh[i];
736 for (j = 0; j < dhc->dh[i].ndh; j++)
738 dhc->dh[i].dh[j] = enerhist->dht->dh[i][j];
741 dhc->start_time = enerhist->dht->start_time;
742 if (enerhist->dht->start_lambda_set)
744 dhc->start_lambda = enerhist->dht->start_lambda;
746 if (dhc->dh[0].ndh > 0)
748 dhc->start_time_set = TRUE;
752 dhc->start_time_set = FALSE;