Added a proper implementation for the 'distance' tool.
It should now do most of what g_bond or g_dist can do.
The help text related to the distance histogramming is somewhat
different from g_bond, but the behavior is more or less the same; now
the help text just describes how it is actually implemented.
The main things missing are proper legends in the output files, some
statistics output (g_bond), and g_dist -dist and g_dist -lt.
g_dist -dist can already be done with g_select, and g_dist -lt also
makes most sense to implement separately into g_select instead.
Part of #665.
Change-Id: I293cf8f0d30480e1873d5dcdef414f0089f177a6
const char Distance::name[] = "distance";
const char Distance::shortDescription[] =
- "Calculate distances";
+ "Calculate distances between pairs of positions";
Distance::Distance()
: TrajectoryAnalysisModule(name, shortDescription),
- avem_(new AnalysisDataAverageModule())
+ meanLength_(0.1), lengthDev_(1.0), binWidth_(0.001)
{
- data_.setColumnCount(0, 4);
- registerAnalysisDataset(&data_, "distance");
+ averageModule_.reset(new AnalysisDataFrameAverageModule());
+ distances_.addModule(averageModule_);
+ histogramModule_.reset(new AnalysisDataSimpleHistogramModule());
+ distances_.addModule(histogramModule_);
+
+ registerAnalysisDataset(&distances_, "dist");
+ registerAnalysisDataset(&xyz_, "xyz");
+ registerBasicDataset(averageModule_.get(), "average");
+ registerBasicDataset(&histogramModule_->averager(), "histogram");
}
Distance::initOptions(Options *options, TrajectoryAnalysisSettings * /*settings*/)
{
static const char *const desc[] = {
- "g_dist can calculate the distance between two positions as",
- "a function of time. The total distance and its",
- "x, y and z components are plotted."
+ "[TT]gmx distance[tt] calculates distances between pairs of positions",
+ "as a function of time. Each selection specifies an independent set",
+ "of distances to calculate. Each selection should consist of pairs",
+ "of positions, and the distances are computed between positions 1-2,",
+ "3-4, etc.[PAR]",
+ "[TT]-oav[tt] writes the average distance as a function of time for",
+ "each selection.",
+ "[TT]-oall[tt] writes all the individual distances.",
+ "[TT]-oxyz[tt] does the same, but the x, y, and z components of the",
+ "distance are written instead of the norm.",
+ "[TT]-oh[tt] writes a histogram of the distances for each selection.",
+ "The location of the histogram is set with [TT]-len[tt] and",
+ "[TT]-tol[tt]. Bin width is set with [TT]-binw[tt].",
};
options->setDescription(concatenateStrings(desc));
- options->addOption(FileNameOption("o").filetype(eftPlot).outputFile()
- .store(&fnDist_).defaultBasename("dist")
- .description("Computed distances"));
- options->addOption(SelectionOption("select").required().valueCount(2)
- .store(sel_));
+ options->addOption(FileNameOption("oav").filetype(eftPlot).outputFile()
+ .store(&fnAverage_).defaultBasename("distave")
+ .description("Average distances as function of time"));
+ options->addOption(FileNameOption("oall").filetype(eftPlot).outputFile()
+ .store(&fnAll_).defaultBasename("dist")
+ .description("All distances as function of time"));
+ options->addOption(FileNameOption("oxyz").filetype(eftPlot).outputFile()
+ .store(&fnXYZ_).defaultBasename("distxyz")
+ .description("Distance components as function of time"));
+ options->addOption(FileNameOption("oh").filetype(eftPlot).outputFile()
+ .store(&fnHistogram_).defaultBasename("disthist")
+ .description("Histogram of the distances"));
+ // TODO: Consider what is the best way to support dynamic selections.
+ // Again, most of the code already supports it, but it needs to be
+ // considered how should -oall work, and additional checks should be added.
+ options->addOption(SelectionOption("select").storeVector(&sel_)
+ .required().onlyStatic().multiValue()
+ .description("Position pairs to calculate distances for"));
+ // TODO: Extend the histogramming implementation to allow automatic
+ // extension of the histograms to cover the data, removing the need for
+ // the first two options.
+ options->addOption(DoubleOption("len").store(&meanLength_)
+ .description("Mean distance for histogramming"));
+ options->addOption(DoubleOption("tol").store(&lengthDev_)
+ .description("Width of full distribution as fraction of [TT]-len[tt]"));
+ options->addOption(DoubleOption("binw").store(&binWidth_)
+ .description("Bin width for histogramming"));
}
+namespace
+{
+
+/*! \brief
+ * Checks that selections conform to the expectations of the tool.
+ */
+void checkSelections(const SelectionList &sel)
+{
+ for (size_t g = 0; g < sel.size(); ++g)
+ {
+ if (sel[g].posCount() % 2 != 0)
+ {
+ std::string message = formatString(
+ "Selection '%s' does not evaluate into an even number of positions "
+ "(there are %d positions)",
+ sel[g].name(), sel[g].posCount());
+ GMX_THROW(InconsistentInputError(message));
+ }
+ }
+}
+
+} // namespace
+
+
void
Distance::initAnalysis(const TrajectoryAnalysisSettings &settings,
const TopologyInformation & /*top*/)
{
- if (sel_[0].posCount() != 1)
+ checkSelections(sel_);
+
+ distances_.setDataSetCount(sel_.size());
+ xyz_.setDataSetCount(sel_.size());
+ for (size_t i = 0; i < sel_.size(); ++i)
{
- GMX_THROW(InvalidInputError("The first selection does not define a single position"));
+ const int distCount = sel_[i].posCount() / 2;
+ distances_.setColumnCount(i, distCount);
+ xyz_.setColumnCount(i, distCount * 3);
}
- if (sel_[1].posCount() != 1)
+ const double histogramMin = (1.0 - lengthDev_) * meanLength_;
+ const double histogramMax = (1.0 + lengthDev_) * meanLength_;
+ histogramModule_->init(histogramFromRange(histogramMin, histogramMax)
+ .binWidth(binWidth_).includeAll());
+
+ if (!fnAverage_.empty())
{
- GMX_THROW(InvalidInputError("The second selection does not define a single position"));
+ AnalysisDataPlotModulePointer plotm(
+ new AnalysisDataPlotModule(settings.plotSettings()));
+ plotm->setFileName(fnAverage_);
+ plotm->setTitle("Average distance");
+ plotm->setXAxisIsTime();
+ plotm->setYLabel("Distance (nm)");
+ // TODO: Add legends
+ averageModule_->addModule(plotm);
}
- data_.addModule(avem_);
- AnalysisDataPlotModulePointer plotm_(new AnalysisDataPlotModule());
- plotm_->setSettings(settings.plotSettings());
- plotm_->setFileName(fnDist_);
- plotm_->setTitle("Distance");
- plotm_->setXAxisIsTime();
- plotm_->setYLabel("Distance (nm)");
- data_.addModule(plotm_);
+ if (!fnAll_.empty())
+ {
+ AnalysisDataPlotModulePointer plotm(
+ new AnalysisDataPlotModule(settings.plotSettings()));
+ plotm->setFileName(fnAll_);
+ plotm->setTitle("Distance");
+ plotm->setXAxisIsTime();
+ plotm->setYLabel("Distance (nm)");
+ // TODO: Add legends? (there can be a massive amount of columns)
+ distances_.addModule(plotm);
+ }
+
+ if (!fnXYZ_.empty())
+ {
+ AnalysisDataPlotModulePointer plotm(
+ new AnalysisDataPlotModule(settings.plotSettings()));
+ plotm->setFileName(fnAll_);
+ plotm->setTitle("Distance");
+ plotm->setXAxisIsTime();
+ plotm->setYLabel("Distance (nm)");
+ // TODO: Add legends? (there can be a massive amount of columns)
+ xyz_.addModule(plotm);
+ }
+
+ if (!fnHistogram_.empty())
+ {
+ AnalysisDataPlotModulePointer plotm(
+ new AnalysisDataPlotModule(settings.plotSettings()));
+ plotm->setFileName(fnHistogram_);
+ plotm->setTitle("Distance histogram");
+ plotm->setXLabel("Distance (nm)");
+ plotm->setYLabel("Probability");
+ // TODO: Add legends
+ histogramModule_->averager().addModule(plotm);
+ }
}
Distance::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
TrajectoryAnalysisModuleData *pdata)
{
- AnalysisDataHandle dh = pdata->dataHandle(data_);
- const Selection &sel1 = pdata->parallelSelection(sel_[0]);
- const Selection &sel2 = pdata->parallelSelection(sel_[1]);
- rvec dx;
- real r;
- const SelectionPosition &p1 = sel1.position(0);
- const SelectionPosition &p2 = sel2.position(0);
-
- if (pbc != NULL)
- {
- pbc_dx(pbc, p1.x(), p2.x(), dx);
- }
- else
+ AnalysisDataHandle distHandle = pdata->dataHandle(distances_);
+ AnalysisDataHandle xyzHandle = pdata->dataHandle(xyz_);
+ const SelectionList &sel = pdata->parallelSelections(sel_);
+
+ checkSelections(sel);
+
+ distHandle.startFrame(frnr, fr.time);
+ xyzHandle.startFrame(frnr, fr.time);
+ for (size_t g = 0; g < sel.size(); ++g)
{
- rvec_sub(p1.x(), p2.x(), dx);
+ distHandle.selectDataSet(g);
+ xyzHandle.selectDataSet(g);
+ for (int i = 0, n = 0; i < sel[g].posCount(); i += 2, ++n)
+ {
+ const SelectionPosition &p1 = sel[g].position(i);
+ const SelectionPosition &p2 = sel[g].position(i+1);
+ rvec dx;
+ if (pbc != NULL)
+ {
+ pbc_dx(pbc, p2.x(), p1.x(), dx);
+ }
+ else
+ {
+ rvec_sub(p2.x(), p1.x(), dx);
+ }
+ real dist = norm(dx);
+ distHandle.setPoint(n, dist);
+ xyzHandle.setPoints(n*3, 3, dx);
+ }
}
- r = norm(dx);
- dh.startFrame(frnr, fr.time);
- dh.setPoint(0, r);
- dh.setPoints(1, 3, dx);
- dh.finishFrame();
+ distHandle.finishFrame();
+ xyzHandle.finishFrame();
}
void
Distance::finishAnalysis(int /*nframes*/)
{
+ AbstractAverageHistogram &averageHistogram = histogramModule_->averager();
+ averageHistogram.normalizeProbability();
+ averageHistogram.done();
}
void
Distance::writeOutput()
{
- fprintf(stderr, "Average distance: %f\n", avem_->average(0));
- fprintf(stderr, "Std. deviation: %f\n", avem_->stddev(0));
+ // TODO: Print bond length statistics
+ //fprintf(stderr, "Average distance: %f\n", avem_->average(0));
+ //fprintf(stderr, "Std. deviation: %f\n", avem_->stddev(0));
}
} // namespace analysismodules
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2010,2011,2012, by the GROMACS development team, led by
+ * 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.
#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"
namespace gmx
virtual void writeOutput();
private:
- std::string fnDist_;
- Selection sel_[2];
- AnalysisData data_;
- AnalysisDataAverageModulePointer avem_;
+ SelectionList sel_;
+ std::string fnAverage_;
+ std::string fnAll_;
+ std::string fnXYZ_;
+ std::string fnHistogram_;
+ double meanLength_;
+ double lengthDev_;
+ double binWidth_;
+
+ AnalysisData distances_;
+ AnalysisData xyz_;
+ AnalysisDataFrameAverageModulePointer averageModule_;
+ AnalysisDataSimpleHistogramModulePointer histogramModule_;
// Copy and assign disallowed by base.
};
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2010,2012, by the GROMACS development team, led by
+# Copyright (c) 2010,2012,2013, 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.
gmx_add_unit_test(TrajectoryAnalysisUnitTests trajectoryanalysis-test
moduletest.cpp
angle.cpp
+ distance.cpp
freevolume.cpp
select.cpp)
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * 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
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Tests for functionality of the "distance" trajectory analysis module.
+ *
+ * \author Teemu Murtola <teemu.murtola@gmail.com>
+ * \ingroup module_trajectoryanalysis
+ */
+#include <gtest/gtest.h>
+
+#include "gromacs/trajectoryanalysis/modules/distance.h"
+
+#include "testutils/cmdlinetest.h"
+
+#include "moduletest.h"
+
+namespace
+{
+
+using gmx::test::CommandLine;
+
+/********************************************************************
+ * Tests for gmx::analysismodules::Distance.
+ */
+
+//! Test fixture for the angle analysis module.
+typedef gmx::test::TrajectoryAnalysisModuleTestFixture<gmx::analysismodules::Distance>
+ DistanceModuleTest;
+
+TEST_F(DistanceModuleTest, ComputesDistances)
+{
+ const char *const cmdline[] = {
+ "distance",
+ "-select", "atomname S1 S2",
+ "-len", "2", "-binw", "0.5"
+ };
+ setTopology("simple.gro");
+ runTest(CommandLine::create(cmdline));
+}
+
+TEST_F(DistanceModuleTest, ComputesMultipleDistances)
+{
+ const char *const cmdline[] = {
+ "distance",
+ "-select", "atomname S1 S2",
+ "resindex 1 to 4 and atomname CB merge resindex 2 to 5 and atomname CB",
+ "-len", "2", "-binw", "0.5"
+ };
+ setTopology("simple.gro");
+ runTest(CommandLine::create(cmdline));
+}
+
+} // namespace
--- /dev/null
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+ <String Name="CommandLine">distance -select 'atomname S1 S2' -len 2 -binw 0.5</String>
+ <OutputData Name="Data">
+ <AnalysisData Name="average">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.000000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">1.432455</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ <AnalysisData Name="dist">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.000000</Real>
+ <DataValues>
+ <Int Name="Count">5</Int>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">3.162278</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ <AnalysisData Name="histogram">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.250000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame1">
+ <Real Name="X">0.750000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame2">
+ <Real Name="X">1.250000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">1.600000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame3">
+ <Real Name="X">1.750000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame4">
+ <Real Name="X">2.250000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame5">
+ <Real Name="X">2.750000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame6">
+ <Real Name="X">3.250000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">0.400000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame7">
+ <Real Name="X">3.750000</Real>
+ <DataValues>
+ <Int Name="Count">1</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ <AnalysisData Name="xyz">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.000000</Real>
+ <DataValues>
+ <Int Name="Count">15</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">-3.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ </OutputData>
+</ReferenceData>
--- /dev/null
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+ <String Name="CommandLine">distance -select 'atomname S1 S2' 'resindex 1 to 4 and atomname CB merge resindex 2 to 5 and atomname CB' -len 2 -binw 0.5</String>
+ <OutputData Name="Data">
+ <AnalysisData Name="average">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.000000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">1.432455</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.810660</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ <AnalysisData Name="dist">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.000000</Real>
+ <DataValues>
+ <Int Name="Count">5</Int>
+ <Int Name="DataSet">0</Int>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">3.162278</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ </DataValues>
+ <DataValues>
+ <Int Name="Count">4</Int>
+ <Int Name="DataSet">1</Int>
+ <DataValue>
+ <Real Name="Value">3.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.414214</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.414214</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.414214</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ <AnalysisData Name="histogram">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.250000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame1">
+ <Real Name="X">0.750000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame2">
+ <Real Name="X">1.250000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">1.600000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.500000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame3">
+ <Real Name="X">1.750000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame4">
+ <Real Name="X">2.250000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame5">
+ <Real Name="X">2.750000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame6">
+ <Real Name="X">3.250000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">0.400000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.500000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ <DataFrame Name="Frame7">
+ <Real Name="X">3.750000</Real>
+ <DataValues>
+ <Int Name="Count">2</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ <Real Name="Error">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ <AnalysisData Name="xyz">
+ <DataFrame Name="Frame0">
+ <Real Name="X">0.000000</Real>
+ <DataValues>
+ <Int Name="Count">15</Int>
+ <Int Name="DataSet">0</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">-3.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ <DataValues>
+ <Int Name="Count">12</Int>
+ <Int Name="DataSet">1</Int>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">3.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">-1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">-1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">-1.000000</Real>
+ </DataValue>
+ <DataValue>
+ <Real Name="Value">0.000000</Real>
+ </DataValue>
+ </DataValues>
+ </DataFrame>
+ </AnalysisData>
+ </OutputData>
+</ReferenceData>
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff