/*
* 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
#ifndef GMX_TRAJECTORYANALYSIS_MODULES_DISTANCE_H
#define GMX_TRAJECTORYANALYSIS_MODULES_DISTANCE_H
-#include <string>
-
-#include "../analysismodule.h"
-#include "gromacs/analysisdata/analysisdata.h"
-#include "gromacs/analysisdata/modules/average.h"
-#include "gromacs/analysisdata/modules/histogram.h"
-#include "gromacs/selection/selection.h"
+#include "gromacs/trajectoryanalysis/analysismodule.h"
namespace gmx
{
namespace analysismodules
{
-class Distance : public TrajectoryAnalysisModule
+class DistanceInfo
{
public:
static const char name[];
static const char shortDescription[];
-
- Distance();
- virtual ~Distance();
-
- virtual void initOptions(Options *options,
- TrajectoryAnalysisSettings *settings);
- virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
- const TopologyInformation &top);
-
- virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
- TrajectoryAnalysisModuleData *pdata);
-
- virtual void finishAnalysis(int nframes);
- virtual void writeOutput();
-
- private:
- SelectionList sel_;
- std::string fnAverage_;
- std::string fnAll_;
- std::string fnXYZ_;
- std::string fnHistogram_;
- std::string fnAllStats_;
- double meanLength_;
- double lengthDev_;
- double binWidth_;
-
- AnalysisData distances_;
- AnalysisData xyz_;
- AnalysisDataAverageModulePointer summaryStatsModule_;
- AnalysisDataAverageModulePointer allStatsModule_;
- AnalysisDataFrameAverageModulePointer averageModule_;
- AnalysisDataSimpleHistogramModulePointer histogramModule_;
-
- // Copy and assign disallowed by base.
+ static TrajectoryAnalysisModulePointer create();
};
} // namespace analysismodules