More precise analysisdata histogram accumulation

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

diff --git a/src/gromacs/analysisdata/modules/histogram.h b/src/gromacs/analysisdata/modules/histogram.h
index c577dae07d12d132ef0071a5f85cbb35d4102ca2..fe47fe0840a1363049ead744ab0226a60035b997 100644 (file)
--- a/src/gromacs/analysisdata/modules/histogram.h
+++ b/src/gromacs/analysisdata/modules/histogram.h
@@ -45,9 +45,9 @@
 
 #include <boost/shared_ptr.hpp>
 
-#include "../abstractdata.h"
-#include "../arraydata.h"
-#include "../datamodule.h"
+#include "gromacs/analysisdata/abstractdata.h"
+#include "gromacs/analysisdata/arraydata.h"
+#include "gromacs/analysisdata/datamodule.h"
 
 namespace gmx
 {
@@ -237,13 +237,6 @@ class AnalysisHistogramSettings
 };
 
 
-namespace internal
-{
-
-class BasicHistogramImpl;
-
-}   // namespace internal
-
 class AbstractAverageHistogram;
 
 //! Smart pointer to manage an AbstractAverageHistogram object.
@@ -344,6 +337,10 @@ class AbstractAverageHistogram : public AbstractAnalysisArrayData
  * The number of columns for all data sets equals the number of bins in the
  * histogram.
  *
+ * The histograms are accumulated as 64-bit integers within a frame and summed
+ * in double precision across frames, even if the output data is in single
+ * precision.
+ *
  * \inpublicapi
  * \ingroup module_analysisdata
  */
@@ -396,7 +393,9 @@ class AnalysisDataSimpleHistogramModule : public AbstractAnalysisData,
         virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
         virtual bool requestStorageInternal(int nframes);
 
-        PrivateImplPointer<internal::BasicHistogramImpl> impl_;
+        class Impl;
+
+        PrivateImplPointer<Impl> impl_;
 
         // Copy and assign disallowed by base.
 };
@@ -417,6 +416,9 @@ class AnalysisDataSimpleHistogramModule : public AbstractAnalysisData,
  * The number of columns for all data sets equals the number of bins in the
  * histogram.
  *
+ * The histograms are accumulated in double precision, even if the output data
+ * is in single precision.
+ *
  * \inpublicapi
  * \ingroup module_analysisdata
  */
@@ -455,7 +457,9 @@ class AnalysisDataWeightedHistogramModule : public AbstractAnalysisData,
         virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
         virtual bool requestStorageInternal(int nframes);
 
-        PrivateImplPointer<internal::BasicHistogramImpl> impl_;
+        class Impl;
+
+        PrivateImplPointer<Impl> impl_;
 
         // Copy and assign disallowed by base.
 };