src/gromacs/gmxlib/typedefs.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   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.
  10  *
  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.
  15  *
  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.
  20  *
  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.
  25  *
  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.
  33  *
  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.
  36  */
  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "typedefs.h"
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include <string.h>
  45
  46 #include "thread_mpi/threads.h"
  47
  48 #include "macros.h"
  49 #include "gromacs/math/vec.h"
  50 #include "gromacs/pbcutil/pbc.h"
  51 #include "gromacs/random/random.h"
  52 #include "gromacs/topology/atoms.h"
  53 #include "gromacs/topology/block.h"
  54 #include "gromacs/topology/symtab.h"
  55 #include "gromacs/utility/smalloc.h"
  56
  57 /* The source code in this file should be thread-safe.
  58       Please keep it that way. */
  59
  60
  61
  62 static gmx_bool            bOverAllocDD     = FALSE;
  63 static tMPI_Thread_mutex_t over_alloc_mutex = TMPI_THREAD_MUTEX_INITIALIZER;
  64
  65
  66 void set_over_alloc_dd(gmx_bool set)
  67 {
  68     tMPI_Thread_mutex_lock(&over_alloc_mutex);
  69     /* we just make sure that we don't set this at the same time.
  70        We don't worry too much about reading this rarely-set variable */
  71     bOverAllocDD = set;
  72     tMPI_Thread_mutex_unlock(&over_alloc_mutex);
  73 }
  74
  75 int over_alloc_dd(int n)
  76 {
  77     if (bOverAllocDD)
  78     {
  79         return OVER_ALLOC_FAC*n + 100;
  80     }
  81     else
  82     {
  83         return n;
  84     }
  85 }
  86
  87 int gmx_int64_to_int(gmx_int64_t step, const char *warn)
  88 {
  89     int i;
  90
  91     i = (int)step;
  92
  93     if (warn != NULL && (step < INT_MIN || step > INT_MAX))
  94     {
  95         fprintf(stderr, "\nWARNING during %s:\n", warn);
  96         fprintf(stderr, "step value ");
  97         fprintf(stderr, "%"GMX_PRId64, step);
  98         fprintf(stderr, " does not fit in int, converted to %d\n\n", i);
  99     }
 100
 101     return i;
 102 }
 103
 104 char *gmx_step_str(gmx_int64_t i, char *buf)
 105 {
 106     sprintf(buf, "%"GMX_PRId64, i);
 107
 108     return buf;
 109 }
 110
 111 void init_groups(gmx_groups_t *groups)
 112 {
 113     int g;
 114
 115     groups->ngrpname = 0;
 116     groups->grpname  = NULL;
 117     for (g = 0; (g < egcNR); g++)
 118     {
 119         groups->grps[g].nm_ind = NULL;
 120         groups->ngrpnr[g]      = 0;
 121         groups->grpnr[g]       = NULL;
 122     }
 123
 124 }
 125
 126 void init_mtop(gmx_mtop_t *mtop)
 127 {
 128     mtop->name         = NULL;
 129     mtop->nmoltype     = 0;
 130     mtop->moltype      = NULL;
 131     mtop->nmolblock    = 0;
 132     mtop->molblock     = NULL;
 133     mtop->maxres_renum = 0;
 134     mtop->maxresnr     = -1;
 135     init_groups(&mtop->groups);
 136     init_block(&mtop->mols);
 137     open_symtab(&mtop->symtab);
 138 }
 139
 140 void init_top(t_topology *top)
 141 {
 142     int i;
 143
 144     top->name = NULL;
 145     init_atom (&(top->atoms));
 146     init_atomtypes(&(top->atomtypes));
 147     init_block(&top->cgs);
 148     init_block(&top->mols);
 149     init_blocka(&top->excls);
 150     open_symtab(&top->symtab);
 151 }
 152
 153 void init_inputrec(t_inputrec *ir)
 154 {
 155     memset(ir, 0, (size_t)sizeof(*ir));
 156     snew(ir->fepvals, 1);
 157     snew(ir->expandedvals, 1);
 158     snew(ir->simtempvals, 1);
 159 }
 160
 161 void done_moltype(gmx_moltype_t *molt)
 162 {
 163     int f;
 164
 165     done_atom(&molt->atoms);
 166     done_block(&molt->cgs);
 167     done_blocka(&molt->excls);
 168
 169     for (f = 0; f < F_NRE; f++)
 170     {
 171         sfree(molt->ilist[f].iatoms);
 172         molt->ilist[f].nalloc = 0;
 173     }
 174 }
 175
 176 void done_molblock(gmx_molblock_t *molb)
 177 {
 178     if (molb->nposres_xA > 0)
 179     {
 180         molb->nposres_xA = 0;
 181         sfree(molb->posres_xA);
 182     }
 183     if (molb->nposres_xB > 0)
 184     {
 185         molb->nposres_xB = 0;
 186         sfree(molb->posres_xB);
 187     }
 188 }
 189
 190 void done_mtop(gmx_mtop_t *mtop, gmx_bool bDoneSymtab)
 191 {
 192     int i;
 193
 194     if (bDoneSymtab)
 195     {
 196         done_symtab(&mtop->symtab);
 197     }
 198
 199     sfree(mtop->ffparams.functype);
 200     sfree(mtop->ffparams.iparams);
 201
 202     for (i = 0; i < mtop->nmoltype; i++)
 203     {
 204         done_moltype(&mtop->moltype[i]);
 205     }
 206     sfree(mtop->moltype);
 207     for (i = 0; i < mtop->nmolblock; i++)
 208     {
 209         done_molblock(&mtop->molblock[i]);
 210     }
 211     sfree(mtop->molblock);
 212     done_block(&mtop->mols);
 213 }
 214
 215 void done_top(t_topology *top)
 216 {
 217     int f;
 218
 219     sfree(top->idef.functype);
 220     sfree(top->idef.iparams);
 221     for (f = 0; f < F_NRE; ++f)
 222     {
 223         sfree(top->idef.il[f].iatoms);
 224         top->idef.il[f].iatoms = NULL;
 225         top->idef.il[f].nalloc = 0;
 226     }
 227
 228     done_atom (&(top->atoms));
 229
 230     /* For GB */
 231     done_atomtypes(&(top->atomtypes));
 232
 233     done_symtab(&(top->symtab));
 234     done_block(&(top->cgs));
 235     done_block(&(top->mols));
 236     done_blocka(&(top->excls));
 237 }
 238
 239 static void done_pull_group(t_pull_group *pgrp)
 240 {
 241     if (pgrp->nat > 0)
 242     {
 243         sfree(pgrp->ind);
 244         sfree(pgrp->ind_loc);
 245         sfree(pgrp->weight);
 246         sfree(pgrp->weight_loc);
 247     }
 248 }
 249
 250 static void done_pull(t_pull *pull)
 251 {
 252     int i;
 253
 254     for (i = 0; i < pull->ngroup+1; i++)
 255     {
 256         done_pull_group(pull->group);
 257         done_pull_group(pull->dyna);
 258     }
 259 }
 260
 261 void done_inputrec(t_inputrec *ir)
 262 {
 263     int m;
 264
 265     for (m = 0; (m < DIM); m++)
 266     {
 267         if (ir->ex[m].a)
 268         {
 269             sfree(ir->ex[m].a);
 270         }
 271         if (ir->ex[m].phi)
 272         {
 273             sfree(ir->ex[m].phi);
 274         }
 275         if (ir->et[m].a)
 276         {
 277             sfree(ir->et[m].a);
 278         }
 279         if (ir->et[m].phi)
 280         {
 281             sfree(ir->et[m].phi);
 282         }
 283     }
 284
 285     sfree(ir->opts.nrdf);
 286     sfree(ir->opts.ref_t);
 287     sfree(ir->opts.annealing);
 288     sfree(ir->opts.anneal_npoints);
 289     sfree(ir->opts.anneal_time);
 290     sfree(ir->opts.anneal_temp);
 291     sfree(ir->opts.tau_t);
 292     sfree(ir->opts.acc);
 293     sfree(ir->opts.nFreeze);
 294     sfree(ir->opts.QMmethod);
 295     sfree(ir->opts.QMbasis);
 296     sfree(ir->opts.QMcharge);
 297     sfree(ir->opts.QMmult);
 298     sfree(ir->opts.bSH);
 299     sfree(ir->opts.CASorbitals);
 300     sfree(ir->opts.CASelectrons);
 301     sfree(ir->opts.SAon);
 302     sfree(ir->opts.SAoff);
 303     sfree(ir->opts.SAsteps);
 304     sfree(ir->opts.bOPT);
 305     sfree(ir->opts.bTS);
 306
 307     if (ir->pull)
 308     {
 309         done_pull(ir->pull);
 310         sfree(ir->pull);
 311     }
 312 }
 313
 314 static void zero_history(history_t *hist)
 315 {
 316     hist->disre_initf  = 0;
 317     hist->ndisrepairs  = 0;
 318     hist->disre_rm3tav = NULL;
 319     hist->orire_initf  = 0;
 320     hist->norire_Dtav  = 0;
 321     hist->orire_Dtav   = NULL;
 322 }
 323
 324 static void zero_ekinstate(ekinstate_t *eks)
 325 {
 326     eks->ekin_n         = 0;
 327     eks->ekinh          = NULL;
 328     eks->ekinf          = NULL;
 329     eks->ekinh_old      = NULL;
 330     eks->ekinscalef_nhc = NULL;
 331     eks->ekinscaleh_nhc = NULL;
 332     eks->vscale_nhc     = NULL;
 333     eks->dekindl        = 0;
 334     eks->mvcos          = 0;
 335 }
 336
 337 static void init_swapstate(swapstate_t *swapstate)
 338 {
 339     int ii, ic;
 340
 341     swapstate->eSwapCoords = 0;
 342     swapstate->nAverage    = 0;
 343
 344     /* Ion/water position swapping */
 345     for (ic = 0; ic < eCompNR; ic++)
 346     {
 347         for (ii = 0; ii < eIonNR; ii++)
 348         {
 349             swapstate->nat_req[ic][ii]        = 0;
 350             swapstate->nat_req_p[ic][ii]      = NULL;
 351             swapstate->inflow_netto[ic][ii]   = 0;
 352             swapstate->inflow_netto_p[ic][ii] = NULL;
 353             swapstate->nat_past[ic][ii]       = NULL;
 354             swapstate->nat_past_p[ic][ii]     = NULL;
 355             swapstate->fluxfromAtoB[ic][ii]   = 0;
 356             swapstate->fluxfromAtoB_p[ic][ii] = NULL;
 357         }
 358     }
 359     swapstate->fluxleak               = NULL;
 360     swapstate->nions                  = 0;
 361     swapstate->comp_from              = NULL;
 362     swapstate->channel_label          = NULL;
 363     swapstate->bFromCpt               = 0;
 364     swapstate->nat[eChan0]            = 0;
 365     swapstate->nat[eChan1]            = 0;
 366     swapstate->xc_old_whole[eChan0]   = NULL;
 367     swapstate->xc_old_whole[eChan1]   = NULL;
 368     swapstate->xc_old_whole_p[eChan0] = NULL;
 369     swapstate->xc_old_whole_p[eChan1] = NULL;
 370 }
 371
 372 void init_energyhistory(energyhistory_t * enerhist)
 373 {
 374     enerhist->nener = 0;
 375
 376     enerhist->ener_ave     = NULL;
 377     enerhist->ener_sum     = NULL;
 378     enerhist->ener_sum_sim = NULL;
 379     enerhist->dht          = NULL;
 380
 381     enerhist->nsteps     = 0;
 382     enerhist->nsum       = 0;
 383     enerhist->nsteps_sim = 0;
 384     enerhist->nsum_sim   = 0;
 385
 386     enerhist->dht = NULL;
 387 }
 388
 389 static void done_delta_h_history(delta_h_history_t *dht)
 390 {
 391     int i;
 392
 393     for (i = 0; i < dht->nndh; i++)
 394     {
 395         sfree(dht->dh[i]);
 396     }
 397     sfree(dht->dh);
 398     sfree(dht->ndh);
 399 }
 400
 401 void done_energyhistory(energyhistory_t * enerhist)
 402 {
 403     sfree(enerhist->ener_ave);
 404     sfree(enerhist->ener_sum);
 405     sfree(enerhist->ener_sum_sim);
 406
 407     if (enerhist->dht != NULL)
 408     {
 409         done_delta_h_history(enerhist->dht);
 410         sfree(enerhist->dht);
 411     }
 412 }
 413
 414 void init_gtc_state(t_state *state, int ngtc, int nnhpres, int nhchainlength)
 415 {
 416     int i, j;
 417
 418     state->ngtc          = ngtc;
 419     state->nnhpres       = nnhpres;
 420     state->nhchainlength = nhchainlength;
 421     if (state->ngtc > 0)
 422     {
 423         snew(state->nosehoover_xi, state->nhchainlength*state->ngtc);
 424         snew(state->nosehoover_vxi, state->nhchainlength*state->ngtc);
 425         snew(state->therm_integral, state->ngtc);
 426         for (i = 0; i < state->ngtc; i++)
 427         {
 428             for (j = 0; j < state->nhchainlength; j++)
 429             {
 430                 state->nosehoover_xi[i*state->nhchainlength + j]   = 0.0;
 431                 state->nosehoover_vxi[i*state->nhchainlength + j]  = 0.0;
 432             }
 433         }
 434         for (i = 0; i < state->ngtc; i++)
 435         {
 436             state->therm_integral[i]  = 0.0;
 437         }
 438     }
 439     else
 440     {
 441         state->nosehoover_xi  = NULL;
 442         state->nosehoover_vxi = NULL;
 443         state->therm_integral = NULL;
 444     }
 445
 446     if (state->nnhpres > 0)
 447     {
 448         snew(state->nhpres_xi, state->nhchainlength*nnhpres);
 449         snew(state->nhpres_vxi, state->nhchainlength*nnhpres);
 450         for (i = 0; i < nnhpres; i++)
 451         {
 452             for (j = 0; j < state->nhchainlength; j++)
 453             {
 454                 state->nhpres_xi[i*nhchainlength + j]   = 0.0;
 455                 state->nhpres_vxi[i*nhchainlength + j]  = 0.0;
 456             }
 457         }
 458     }
 459     else
 460     {
 461         state->nhpres_xi  = NULL;
 462         state->nhpres_vxi = NULL;
 463     }
 464 }
 465
 466
 467 void init_state(t_state *state, int natoms, int ngtc, int nnhpres, int nhchainlength, int nlambda)
 468 {
 469     int i;
 470
 471     state->natoms = natoms;
 472     state->flags  = 0;
 473     state->lambda = 0;
 474     snew(state->lambda, efptNR);
 475     for (i = 0; i < efptNR; i++)
 476     {
 477         state->lambda[i] = 0;
 478     }
 479     state->veta   = 0;
 480     clear_mat(state->box);
 481     clear_mat(state->box_rel);
 482     clear_mat(state->boxv);
 483     clear_mat(state->pres_prev);
 484     clear_mat(state->svir_prev);
 485     clear_mat(state->fvir_prev);
 486     init_gtc_state(state, ngtc, nnhpres, nhchainlength);
 487     state->nalloc = state->natoms;
 488     if (state->nalloc > 0)
 489     {
 490         snew(state->x, state->nalloc);
 491         snew(state->v, state->nalloc);
 492     }
 493     else
 494     {
 495         state->x = NULL;
 496         state->v = NULL;
 497     }
 498     state->sd_X = NULL;
 499     state->cg_p = NULL;
 500     zero_history(&state->hist);
 501     zero_ekinstate(&state->ekinstate);
 502     init_energyhistory(&state->enerhist);
 503     init_df_history(&state->dfhist, nlambda);
 504     init_swapstate(&state->swapstate);
 505     state->ddp_count       = 0;
 506     state->ddp_count_cg_gl = 0;
 507     state->cg_gl           = NULL;
 508     state->cg_gl_nalloc    = 0;
 509 }
 510
 511 void done_state(t_state *state)
 512 {
 513     if (state->x)
 514     {
 515         sfree(state->x);
 516     }
 517     if (state->v)
 518     {
 519         sfree(state->v);
 520     }
 521     if (state->sd_X)
 522     {
 523         sfree(state->sd_X);
 524     }
 525     if (state->cg_p)
 526     {
 527         sfree(state->cg_p);
 528     }
 529     state->nalloc = 0;
 530     if (state->cg_gl)
 531     {
 532         sfree(state->cg_gl);
 533     }
 534     state->cg_gl_nalloc = 0;
 535     if (state->lambda)
 536     {
 537         sfree(state->lambda);
 538     }
 539     if (state->ngtc > 0)
 540     {
 541         sfree(state->nosehoover_xi);
 542         sfree(state->nosehoover_vxi);
 543         sfree(state->therm_integral);
 544     }
 545 }
 546
 547 t_state *serial_init_local_state(t_state *state_global)
 548 {
 549     int      i;
 550     t_state *state_local;
 551
 552     snew(state_local, 1);
 553
 554     /* Copy all the contents */
 555     *state_local = *state_global;
 556     snew(state_local->lambda, efptNR);
 557     /* local storage for lambda */
 558     for (i = 0; i < efptNR; i++)
 559     {
 560         state_local->lambda[i] = state_global->lambda[i];
 561     }
 562
 563     return state_local;
 564 }
 565
 566 static void do_box_rel(t_inputrec *ir, matrix box_rel, matrix b, gmx_bool bInit)
 567 {
 568     int d, d2;
 569
 570     for (d = YY; d <= ZZ; d++)
 571     {
 572         for (d2 = XX; d2 <= (ir->epct == epctSEMIISOTROPIC ? YY : ZZ); d2++)
 573         {
 574             /* We need to check if this box component is deformed
 575              * or if deformation of another component might cause
 576              * changes in this component due to box corrections.
 577              */
 578             if (ir->deform[d][d2] == 0 &&
 579                 !(d == ZZ && d2 == XX && ir->deform[d][YY] != 0 &&
 580                   (b[YY][d2] != 0 || ir->deform[YY][d2] != 0)))
 581             {
 582                 if (bInit)
 583                 {
 584                     box_rel[d][d2] = b[d][d2]/b[XX][XX];
 585                 }
 586                 else
 587                 {
 588                     b[d][d2] = b[XX][XX]*box_rel[d][d2];
 589                 }
 590             }
 591         }
 592     }
 593 }
 594
 595 void set_box_rel(t_inputrec *ir, t_state *state)
 596 {
 597     /* Make sure the box obeys the restrictions before we fix the ratios */
 598     correct_box(NULL, 0, state->box, NULL);
 599
 600     clear_mat(state->box_rel);
 601
 602     if (PRESERVE_SHAPE(*ir))
 603     {
 604         do_box_rel(ir, state->box_rel, state->box, TRUE);
 605     }
 606 }
 607
 608 void preserve_box_shape(t_inputrec *ir, matrix box_rel, matrix b)
 609 {
 610     if (PRESERVE_SHAPE(*ir))
 611     {
 612         do_box_rel(ir, box_rel, b, FALSE);
 613     }
 614 }
 615
 616 real max_cutoff(real cutoff1, real cutoff2)
 617 {
 618     if (cutoff1 == 0 || cutoff2 == 0)
 619     {
 620         return 0;
 621     }
 622     else
 623     {
 624         return max(cutoff1, cutoff2);
 625     }
 626 }
 627
 628 void init_df_history(df_history_t *dfhist, int nlambda)
 629 {
 630     int i;
 631
 632     dfhist->nlambda  = nlambda;
 633     dfhist->bEquil   = 0;
 634     dfhist->wl_delta = 0;
 635
 636     if (nlambda > 0)
 637     {
 638         snew(dfhist->sum_weights, dfhist->nlambda);
 639         snew(dfhist->sum_dg, dfhist->nlambda);
 640         snew(dfhist->sum_minvar, dfhist->nlambda);
 641         snew(dfhist->sum_variance, dfhist->nlambda);
 642         snew(dfhist->n_at_lam, dfhist->nlambda);
 643         snew(dfhist->wl_histo, dfhist->nlambda);
 644
 645         /* allocate transition matrices here */
 646         snew(dfhist->Tij, dfhist->nlambda);
 647         snew(dfhist->Tij_empirical, dfhist->nlambda);
 648
 649         /* allocate accumulators for various transition matrix
 650            free energy methods here */
 651         snew(dfhist->accum_p, dfhist->nlambda);
 652         snew(dfhist->accum_m, dfhist->nlambda);
 653         snew(dfhist->accum_p2, dfhist->nlambda);
 654         snew(dfhist->accum_m2, dfhist->nlambda);
 655
 656         for (i = 0; i < dfhist->nlambda; i++)
 657         {
 658             snew(dfhist->Tij[i], dfhist->nlambda);
 659             snew(dfhist->Tij_empirical[i], dfhist->nlambda);
 660             snew((dfhist->accum_p)[i], dfhist->nlambda);
 661             snew((dfhist->accum_m)[i], dfhist->nlambda);
 662             snew((dfhist->accum_p2)[i], dfhist->nlambda);
 663             snew((dfhist->accum_m2)[i], dfhist->nlambda);
 664         }
 665     }
 666 }
 667
 668 extern void copy_df_history(df_history_t *df_dest, df_history_t *df_source)
 669 {
 670     int i, j;
 671
 672     /* Currently, there should not be any difference in nlambda between the two,
 673        but this is included for completeness for potential later functionality */
 674     df_dest->nlambda  = df_source->nlambda;
 675     df_dest->bEquil   = df_source->bEquil;
 676     df_dest->wl_delta = df_source->wl_delta;
 677
 678     for (i = 0; i < df_dest->nlambda; i++)
 679     {
 680         df_dest->sum_weights[i]  = df_source->sum_weights[i];
 681         df_dest->sum_dg[i]       = df_source->sum_dg[i];
 682         df_dest->sum_minvar[i]   = df_source->sum_minvar[i];
 683         df_dest->sum_variance[i] = df_source->sum_variance[i];
 684         df_dest->n_at_lam[i]     = df_source->n_at_lam[i];
 685         df_dest->wl_histo[i]     = df_source->wl_histo[i];
 686     }
 687
 688     for (i = 0; i < df_dest->nlambda; i++)
 689     {
 690         for (j = 0; j < df_dest->nlambda; j++)
 691         {
 692             df_dest->accum_p[i][j]        = df_source->accum_p[i][j];
 693             df_dest->accum_m[i][j]        = df_source->accum_m[i][j];
 694             df_dest->accum_p2[i][j]       = df_source->accum_p2[i][j];
 695             df_dest->accum_m2[i][j]       = df_source->accum_m2[i][j];
 696             df_dest->Tij[i][j]            = df_source->Tij[i][j];
 697             df_dest->Tij_empirical[i][j]  = df_source->Tij_empirical[i][j];
 698         }
 699     }
 700 }
 701
 702 void done_df_history(df_history_t *dfhist)
 703 {
 704     int i;
 705
 706     if (dfhist->nlambda > 0)
 707     {
 708         sfree(dfhist->n_at_lam);
 709         sfree(dfhist->wl_histo);
 710         sfree(dfhist->sum_weights);
 711         sfree(dfhist->sum_dg);
 712         sfree(dfhist->sum_minvar);
 713         sfree(dfhist->sum_variance);
 714
 715         for (i = 0; i < dfhist->nlambda; i++)
 716         {
 717             sfree(dfhist->Tij[i]);
 718             sfree(dfhist->Tij_empirical[i]);
 719             sfree(dfhist->accum_p[i]);
 720             sfree(dfhist->accum_m[i]);
 721             sfree(dfhist->accum_p2[i]);
 722             sfree(dfhist->accum_m2[i]);
 723         }
 724     }
 725     dfhist->bEquil   = 0;
 726     dfhist->nlambda  = 0;
 727     dfhist->wl_delta = 0;
 728 }