-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
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-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
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+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <string.h>
#include <float.h>
#include <math.h>
-#include "typedefs.h"
-#include "string2.h"
-#include "gmx_fatal.h"
-#include "mdebin.h"
-#include "smalloc.h"
-#include "enxio.h"
-#include "gmxfio.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/legacyheaders/mdebin.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/fileio/enxio.h"
+#include "gromacs/fileio/gmxfio.h"
#include "mdebin_bar.h"
/* reset the delta_h list to prepare it for new values */
}
/* Add a value to the delta_h list */
-static void mde_delta_h_add_dh(t_mde_delta_h *dh, double delta_h, double time)
+static void mde_delta_h_add_dh(t_mde_delta_h *dh, double delta_h)
{
if (dh->ndh >= dh->ndhmax)
{
Get this start value in number of histogram dxs from zero,
as an integer.*/
- dh->x0[hi] = (gmx_large_int_t)floor(min_dh/dx);
+ dh->x0[hi] = (gmx_int64_t)floor(min_dh/dx);
min_dh_hist = (dh->x0[hi])*dx;
max_dh_hist = (dh->x0[hi] + dh->nbins + 1)*dx;
dh->subblock_meta_l[k++] = dh->derivative;
blk->sub[1].nr = nhist_written+3;
- blk->sub[1].type = xdr_datatype_large_int;
+ blk->sub[1].type = xdr_datatype_int64;
blk->sub[1].lval = dh->subblock_meta_l;
/* subblock 3 + 4 : the histogram data */
bExpanded = TRUE;
}
/* whether to print energies */
- if (ir->fepvals->bPrintEnergy)
+ if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
{
dhc->ndh += 1;
bEnergy = TRUE;
for (i = 0; i < dhc->ndhdl; i++)
{
- mde_delta_h_add_dh(dhc->dh_dhdl+i, dhdl[i], time);
+ mde_delta_h_add_dh(dhc->dh_dhdl+i, dhdl[i]);
}
for (i = 0; i < dhc->nlambda; i++)
{
- mde_delta_h_add_dh(dhc->dh_du+i, foreign_dU[i], time);
+ mde_delta_h_add_dh(dhc->dh_du+i, foreign_dU[i]);
}
if (dhc->dh_pv != NULL)
{
- mde_delta_h_add_dh(dhc->dh_pv, pV, time);
+ mde_delta_h_add_dh(dhc->dh_pv, pV);
}
if (dhc->dh_energy != NULL)
{
- mde_delta_h_add_dh(dhc->dh_energy, energy, time);
+ mde_delta_h_add_dh(dhc->dh_energy, energy);
}
if (dhc->dh_expanded != NULL)
{
- mde_delta_h_add_dh(dhc->dh_expanded, fep_state, time);
+ mde_delta_h_add_dh(dhc->dh_expanded, fep_state);
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff