/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2010,2011,2012,2013, by the GROMACS development team, led by
- * David van der Spoel, Berk Hess, Erik Lindahl, and including many
- * others, as listed in the AUTHORS file in the top-level source
- * directory and at http://www.gromacs.org.
+ * Copyright (c) 2010,2011,2012,2013,2014, 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.
*
* GROMACS is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* \author Teemu Murtola <teemu.murtola@gmail.com>
* \ingroup module_analysisdata
*/
-#include "gromacs/analysisdata/modules/displacement.h"
+#include "gmxpre.h"
-#include "gromacs/legacyheaders/smalloc.h"
-#include "gromacs/legacyheaders/maths.h"
+#include "displacement.h"
#include "gromacs/analysisdata/dataframe.h"
+#include "gromacs/analysisdata/datamodulemanager.h"
#include "gromacs/analysisdata/modules/histogram.h"
+#include "gromacs/math/utilities.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
+#include "gromacs/utility/smalloc.h"
namespace gmx
{
int ncol = _impl->nmax / _impl->ndim + 1;
_impl->currValues_.reserve(ncol);
- setColumnCount(ncol);
+ setColumnCount(0, ncol);
}
_impl->histm->init(histogramFromBins(0, _impl->max_store / _impl->nmax,
_impl->dt).integerBins());
}
- notifyDataStart();
+ moduleManager().notifyDataStart(this);
}
AnalysisDataFrameHeader header(_impl->nstored - 2, _impl->t, 0);
- notifyFrameStart(header);
+ moduleManager().notifyFrameStart(header);
for (i = _impl->ci - _impl->nmax, step = 1;
step < _impl->nstored && i != _impl->ci;
}
_impl->currValues_.push_back(AnalysisDataValue(dist2));
}
- notifyPointsAdd(AnalysisDataPointSetRef(header, _impl->currValues_));
+ moduleManager().notifyPointsAdd(AnalysisDataPointSetRef(header, _impl->currValues_));
}
- notifyFrameFinish(header);
+ moduleManager().notifyFrameFinish(header);
}
{
if (_impl->nstored >= 2)
{
- notifyDataFinish();
+ moduleManager().notifyDataFinish();
}
}