More precise analysisdata histogram accumulation

[alexxy/gromacs.git] / src / gromacs / analysisdata / modules / histogram.cpp

diff --git a/src/gromacs/analysisdata/modules/histogram.cpp b/src/gromacs/analysisdata/modules/histogram.cpp
index cc9c601e962dd34123bf9ca57a3ad5746f9e8c88..24f67024a74217c8391166d56b187ce72c51080b 100644 (file)
--- a/src/gromacs/analysisdata/modules/histogram.cpp
+++ b/src/gromacs/analysisdata/modules/histogram.cpp
@@ -50,6 +50,8 @@
 
 #include "gromacs/analysisdata/dataframe.h"
 #include "gromacs/analysisdata/datastorage.h"
+#include "gromacs/analysisdata/framelocaldata.h"
+#include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/exceptions.h"
 #include "gromacs/utility/gmxassert.h"
 
@@ -340,7 +342,7 @@ AbstractAverageHistogram::normalizeProbability()
 {
     for (int c = 0; c < columnCount(); ++c)
     {
-        real sum = 0;
+        double sum = 0;
         for (int i = 0; i < rowCount(); ++i)
         {
             sum += value(i, c).value();
@@ -504,9 +506,14 @@ BasicAverageHistogramModule::dataFinished()
  * BasicHistogramImpl
  */
 
-/*! \internal \brief
- * Private implementation class for AnalysisDataSimpleHistogramModule and
- * AnalysisDataWeightedHistogramModule.
+/*! \internal
+ * \brief
+ * Base class for private implementation classes for histogram modules.
+ *
+ * Actual implementation classes are derived from this and add an accumulation
+ * data member that is specific to the histogram type in question.
+ * This is done like this to keep implementation details out of the header, and
+ * to not unnecessarily duplicate code.
  *
  * \ingroup module_analysisdata
  */
@@ -520,16 +527,13 @@ class BasicHistogramImpl
         BasicHistogramImpl();
         //! Creates an histogram impl with defined bin parameters.
         explicit BasicHistogramImpl(const AnalysisHistogramSettings &settings);
-        ~BasicHistogramImpl();
+        // Virtual only for simplicity.
+        virtual ~BasicHistogramImpl();
 
         /*! \brief
          * (Re)initializes the histogram from settings.
          */
         void init(const AnalysisHistogramSettings &settings);
-        /*! \brief
-         * Initializes data storage frame when a new frame starts.
-         */
-        void initFrame(int dataSetCount, AnalysisDataStorageFrame *frame);
 
         //! Storage implementation object.
         AnalysisDataStorage                  storage_;
@@ -562,21 +566,6 @@ void BasicHistogramImpl::init(const AnalysisHistogramSettings &settings)
     averager_->init(settings);
 }
 
-
-void
-BasicHistogramImpl::initFrame(int dataSetCount, AnalysisDataStorageFrame *frame)
-{
-    for (int s = 0; s < dataSetCount; ++s)
-    {
-        frame->selectDataSet(s);
-        for (int i = 0; i < frame->columnCount(); ++i)
-        {
-            frame->setValue(i, 0.0);
-        }
-    }
-    frame->selectDataSet(0);
-}
-
 }   // namespace internal
 
 
@@ -584,15 +573,37 @@ BasicHistogramImpl::initFrame(int dataSetCount, AnalysisDataStorageFrame *frame)
  * AnalysisDataSimpleHistogramModule
  */
 
+/*! \internal \brief
+ * Private implementation class for AnalysisDataSimpleHistogramModule.
+ *
+ * \ingroup module_analysisdata
+ */
+class AnalysisDataSimpleHistogramModule::Impl : public internal::BasicHistogramImpl
+{
+    public:
+        //! Shorthand for the per-frame accumulation data structure type.
+        typedef AnalysisDataFrameLocalData<gmx_int64_t> FrameLocalData;
+
+        Impl() {}
+        //! Creates an histogram impl with defined bin parameters.
+        explicit Impl(const AnalysisHistogramSettings &settings)
+            : BasicHistogramImpl(settings)
+        {
+        }
+
+        //! Accumulates the histogram within a frame.
+        FrameLocalData  accumulator_;
+};
+
 AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule()
-    : impl_(new internal::BasicHistogramImpl())
+    : impl_(new Impl())
 {
 }
 
 
 AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule(
         const AnalysisHistogramSettings &settings)
-    : impl_(new internal::BasicHistogramImpl(settings))
+    : impl_(new Impl(settings))
 {
 }
 
@@ -643,11 +654,16 @@ AnalysisDataSimpleHistogramModule::parallelDataStarted(
         const AnalysisDataParallelOptions &options)
 {
     addModule(impl_->averager_);
-    setDataSetCount(data->dataSetCount());
-    for (int i = 0; i < data->dataSetCount(); ++i)
+    const int dataSetCount = data->dataSetCount();
+    const int columnCount  = settings().binCount();
+    setDataSetCount(dataSetCount);
+    impl_->accumulator_.setDataSetCount(dataSetCount);
+    for (int i = 0; i < dataSetCount; ++i)
     {
-        setColumnCount(i, settings().binCount());
+        setColumnCount(i, columnCount);
+        impl_->accumulator_.setColumnCount(i, columnCount);
     }
+    impl_->accumulator_.init(options);
     impl_->storage_.startParallelDataStorage(this, &moduleManager(), options);
     return true;
 }
@@ -656,17 +672,15 @@ AnalysisDataSimpleHistogramModule::parallelDataStarted(
 void
 AnalysisDataSimpleHistogramModule::frameStarted(const AnalysisDataFrameHeader &header)
 {
-    AnalysisDataStorageFrame &frame = impl_->storage_.startFrame(header);
-    impl_->initFrame(dataSetCount(), &frame);
+    impl_->accumulator_.frameData(header.index()).clear();
 }
 
 
 void
 AnalysisDataSimpleHistogramModule::pointsAdded(const AnalysisDataPointSetRef &points)
 {
-    AnalysisDataStorageFrame &frame =
-        impl_->storage_.currentFrame(points.frameIndex());
-    frame.selectDataSet(points.dataSetIndex());
+    Impl::FrameLocalData::DataSetHandle handle
+        = impl_->accumulator_.frameDataSet(points.frameIndex(), points.dataSetIndex());
     for (int i = 0; i < points.columnCount(); ++i)
     {
         if (points.present(i))
@@ -674,7 +688,7 @@ AnalysisDataSimpleHistogramModule::pointsAdded(const AnalysisDataPointSetRef &po
             const int bin = settings().findBin(points.y(i));
             if (bin != -1)
             {
-                frame.value(bin) += 1;
+                handle.value(bin) += 1;
             }
         }
     }
@@ -684,7 +698,20 @@ AnalysisDataSimpleHistogramModule::pointsAdded(const AnalysisDataPointSetRef &po
 void
 AnalysisDataSimpleHistogramModule::frameFinished(const AnalysisDataFrameHeader &header)
 {
-    impl_->storage_.finishFrame(header.index());
+    Impl::FrameLocalData::FrameHandle  handle
+        = impl_->accumulator_.frameData(header.index());
+    AnalysisDataStorageFrame          &frame = impl_->storage_.startFrame(header);
+    const int columnCount                    = settings().binCount();
+    for (int s = 0; s < dataSetCount(); ++s)
+    {
+        Impl::FrameLocalData::DataSetHandle dataSet = handle.dataSet(s);
+        frame.selectDataSet(s);
+        for (int i = 0; i < columnCount; ++i)
+        {
+            frame.setValue(i, dataSet.value(i));
+        }
+    }
+    frame.finishFrame();
 }
 
 
@@ -713,15 +740,37 @@ AnalysisDataSimpleHistogramModule::requestStorageInternal(int nframes)
  * AnalysisDataWeightedHistogramModule
  */
 
+/*! \internal \brief
+ * Private implementation class for AnalysisDataWeightedHistogramModule.
+ *
+ * \ingroup module_analysisdata
+ */
+class AnalysisDataWeightedHistogramModule::Impl : public internal::BasicHistogramImpl
+{
+    public:
+        //! Shorthand for the per-frame accumulation data structure type.
+        typedef AnalysisDataFrameLocalData<double> FrameLocalData;
+
+        Impl() {}
+        //! Creates an histogram impl with defined bin parameters.
+        explicit Impl(const AnalysisHistogramSettings &settings)
+            : BasicHistogramImpl(settings)
+        {
+        }
+
+        //! Accumulates the histogram within a frame.
+        FrameLocalData  accumulator_;
+};
+
 AnalysisDataWeightedHistogramModule::AnalysisDataWeightedHistogramModule()
-    : impl_(new internal::BasicHistogramImpl())
+    : impl_(new Impl())
 {
 }
 
 
 AnalysisDataWeightedHistogramModule::AnalysisDataWeightedHistogramModule(
         const AnalysisHistogramSettings &settings)
-    : impl_(new internal::BasicHistogramImpl(settings))
+    : impl_(new Impl(settings))
 {
 }
 
@@ -771,11 +820,16 @@ AnalysisDataWeightedHistogramModule::parallelDataStarted(
         const AnalysisDataParallelOptions &options)
 {
     addModule(impl_->averager_);
-    setDataSetCount(data->dataSetCount());
-    for (int i = 0; i < data->dataSetCount(); ++i)
+    const int dataSetCount = data->dataSetCount();
+    const int columnCount  = settings().binCount();
+    setDataSetCount(dataSetCount);
+    impl_->accumulator_.setDataSetCount(dataSetCount);
+    for (int i = 0; i < dataSetCount; ++i)
     {
-        setColumnCount(i, settings().binCount());
+        setColumnCount(i, columnCount);
+        impl_->accumulator_.setColumnCount(i, columnCount);
     }
+    impl_->accumulator_.init(options);
     impl_->storage_.startParallelDataStorage(this, &moduleManager(), options);
     return true;
 }
@@ -784,8 +838,7 @@ AnalysisDataWeightedHistogramModule::parallelDataStarted(
 void
 AnalysisDataWeightedHistogramModule::frameStarted(const AnalysisDataFrameHeader &header)
 {
-    AnalysisDataStorageFrame &frame = impl_->storage_.startFrame(header);
-    impl_->initFrame(dataSetCount(), &frame);
+    impl_->accumulator_.frameData(header.index()).clear();
 }
 
 
@@ -799,12 +852,11 @@ AnalysisDataWeightedHistogramModule::pointsAdded(const AnalysisDataPointSetRef &
     int bin = settings().findBin(points.y(0));
     if (bin != -1)
     {
-        AnalysisDataStorageFrame &frame =
-            impl_->storage_.currentFrame(points.frameIndex());
-        frame.selectDataSet(points.dataSetIndex());
+        Impl::FrameLocalData::DataSetHandle  handle
+            = impl_->accumulator_.frameDataSet(points.frameIndex(), points.dataSetIndex());
         for (int i = 1; i < points.columnCount(); ++i)
         {
-            frame.value(bin) += points.y(i);
+            handle.value(bin) += points.y(i);
         }
     }
 }
@@ -813,7 +865,20 @@ AnalysisDataWeightedHistogramModule::pointsAdded(const AnalysisDataPointSetRef &
 void
 AnalysisDataWeightedHistogramModule::frameFinished(const AnalysisDataFrameHeader &header)
 {
-    impl_->storage_.finishFrame(header.index());
+    Impl::FrameLocalData::FrameHandle  handle
+        = impl_->accumulator_.frameData(header.index());
+    AnalysisDataStorageFrame          &frame = impl_->storage_.startFrame(header);
+    const int columnCount                    = settings().binCount();
+    for (int s = 0; s < dataSetCount(); ++s)
+    {
+        Impl::FrameLocalData::DataSetHandle dataSet = handle.dataSet(s);
+        frame.selectDataSet(s);
+        for (int i = 0; i < columnCount; ++i)
+        {
+            frame.setValue(i, dataSet.value(i));
+        }
+    }
+    frame.finishFrame();
 }