src/gromacs/mdtypes/df_history.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2015, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
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   8  *
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  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
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  35 /* This file is completely threadsafe - keep it that way! */
  36 #include "gmxpre.h"
  37
  38 #include "df_history.h"
  39
  40 #include "gromacs/mdtypes/state.h"
  41 #include "gromacs/utility/smalloc.h"
  42
  43 void init_df_history(df_history_t *dfhist, int nlambda)
  44 {
  45     int i;
  46
  47     dfhist->nlambda  = nlambda;
  48     dfhist->bEquil   = 0;
  49     dfhist->wl_delta = 0;
  50
  51     if (nlambda > 0)
  52     {
  53         snew(dfhist->sum_weights, dfhist->nlambda);
  54         snew(dfhist->sum_dg, dfhist->nlambda);
  55         snew(dfhist->sum_minvar, dfhist->nlambda);
  56         snew(dfhist->sum_variance, dfhist->nlambda);
  57         snew(dfhist->n_at_lam, dfhist->nlambda);
  58         snew(dfhist->wl_histo, dfhist->nlambda);
  59
  60         /* allocate transition matrices here */
  61         snew(dfhist->Tij, dfhist->nlambda);
  62         snew(dfhist->Tij_empirical, dfhist->nlambda);
  63
  64         /* allocate accumulators for various transition matrix
  65            free energy methods here */
  66         snew(dfhist->accum_p, dfhist->nlambda);
  67         snew(dfhist->accum_m, dfhist->nlambda);
  68         snew(dfhist->accum_p2, dfhist->nlambda);
  69         snew(dfhist->accum_m2, dfhist->nlambda);
  70
  71         for (i = 0; i < dfhist->nlambda; i++)
  72         {
  73             snew(dfhist->Tij[i], dfhist->nlambda);
  74             snew(dfhist->Tij_empirical[i], dfhist->nlambda);
  75             snew((dfhist->accum_p)[i], dfhist->nlambda);
  76             snew((dfhist->accum_m)[i], dfhist->nlambda);
  77             snew((dfhist->accum_p2)[i], dfhist->nlambda);
  78             snew((dfhist->accum_m2)[i], dfhist->nlambda);
  79         }
  80     }
  81 }
  82
  83 void copy_df_history(df_history_t *df_dest, df_history_t *df_source)
  84 {
  85     int i, j;
  86
  87     /* Currently, there should not be any difference in nlambda between the two,
  88        but this is included for completeness for potential later functionality */
  89     df_dest->nlambda  = df_source->nlambda;
  90     df_dest->bEquil   = df_source->bEquil;
  91     df_dest->wl_delta = df_source->wl_delta;
  92
  93     for (i = 0; i < df_dest->nlambda; i++)
  94     {
  95         df_dest->sum_weights[i]  = df_source->sum_weights[i];
  96         df_dest->sum_dg[i]       = df_source->sum_dg[i];
  97         df_dest->sum_minvar[i]   = df_source->sum_minvar[i];
  98         df_dest->sum_variance[i] = df_source->sum_variance[i];
  99         df_dest->n_at_lam[i]     = df_source->n_at_lam[i];
 100         df_dest->wl_histo[i]     = df_source->wl_histo[i];
 101     }
 102
 103     for (i = 0; i < df_dest->nlambda; i++)
 104     {
 105         for (j = 0; j < df_dest->nlambda; j++)
 106         {
 107             df_dest->accum_p[i][j]        = df_source->accum_p[i][j];
 108             df_dest->accum_m[i][j]        = df_source->accum_m[i][j];
 109             df_dest->accum_p2[i][j]       = df_source->accum_p2[i][j];
 110             df_dest->accum_m2[i][j]       = df_source->accum_m2[i][j];
 111             df_dest->Tij[i][j]            = df_source->Tij[i][j];
 112             df_dest->Tij_empirical[i][j]  = df_source->Tij_empirical[i][j];
 113         }
 114     }
 115 }
 116
 117 void done_df_history(df_history_t *dfhist)
 118 {
 119     int i;
 120
 121     if (dfhist->nlambda > 0)
 122     {
 123         sfree(dfhist->n_at_lam);
 124         sfree(dfhist->wl_histo);
 125         sfree(dfhist->sum_weights);
 126         sfree(dfhist->sum_dg);
 127         sfree(dfhist->sum_minvar);
 128         sfree(dfhist->sum_variance);
 129
 130         for (i = 0; i < dfhist->nlambda; i++)
 131         {
 132             sfree(dfhist->Tij[i]);
 133             sfree(dfhist->Tij_empirical[i]);
 134             sfree(dfhist->accum_p[i]);
 135             sfree(dfhist->accum_m[i]);
 136             sfree(dfhist->accum_p2[i]);
 137             sfree(dfhist->accum_m2[i]);
 138         }
 139     }
 140     dfhist->bEquil   = 0;
 141     dfhist->nlambda  = 0;
 142     dfhist->wl_delta = 0;
 143 }