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 658935ccdcafff4771e4fe31703718b10ef4997d..fe47fe0840a1363049ead744ab0226a60035b997 100644 (file)
--- a/src/gromacs/analysisdata/modules/histogram.h
+++ b/src/gromacs/analysisdata/modules/histogram.h
@@ -1,10 +1,10 @@
 /*
  * 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
@@ -43,10 +43,11 @@
 #ifndef GMX_ANALYSISDATA_MODULES_HISTOGRAM_H
 #define GMX_ANALYSISDATA_MODULES_HISTOGRAM_H
 
-#include "../abstractdata.h"
-#include "../arraydata.h"
-#include "../datamodule.h"
-#include "../../utility/uniqueptr.h"
+#include <boost/shared_ptr.hpp>
+
+#include "gromacs/analysisdata/abstractdata.h"
+#include "gromacs/analysisdata/arraydata.h"
+#include "gromacs/analysisdata/datamodule.h"
 
 namespace gmx
 {
@@ -236,17 +237,10 @@ class AnalysisHistogramSettings
 };
 
 
-namespace internal
-{
-
-class BasicHistogramImpl;
-
-}   // namespace internal
-
 class AbstractAverageHistogram;
 
 //! Smart pointer to manage an AbstractAverageHistogram object.
-typedef gmx_unique_ptr<AbstractAverageHistogram>::type
+typedef boost::shared_ptr<AbstractAverageHistogram>
     AverageHistogramPointer;
 
 /*! \brief
@@ -343,11 +337,15 @@ 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
  */
 class AnalysisDataSimpleHistogramModule : public AbstractAnalysisData,
-                                          public AnalysisDataModuleInterface
+                                          public AnalysisDataModuleParallel
 {
     public:
         /*! \brief
@@ -383,7 +381,9 @@ class AnalysisDataSimpleHistogramModule : public AbstractAnalysisData,
 
         virtual int flags() const;
 
-        virtual void dataStarted(AbstractAnalysisData *data);
+        virtual bool parallelDataStarted(
+            AbstractAnalysisData              *data,
+            const AnalysisDataParallelOptions &options);
         virtual void frameStarted(const AnalysisDataFrameHeader &header);
         virtual void pointsAdded(const AnalysisDataPointSetRef &points);
         virtual void frameFinished(const AnalysisDataFrameHeader &header);
@@ -393,7 +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.
 };
@@ -414,11 +416,14 @@ 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
  */
 class AnalysisDataWeightedHistogramModule : public AbstractAnalysisData,
-                                            public AnalysisDataModuleInterface
+                                            public AnalysisDataModuleParallel
 {
     public:
         //! \copydoc AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule()
@@ -440,7 +445,9 @@ class AnalysisDataWeightedHistogramModule : public AbstractAnalysisData,
 
         virtual int flags() const;
 
-        virtual void dataStarted(AbstractAnalysisData *data);
+        virtual bool parallelDataStarted(
+            AbstractAnalysisData              *data,
+            const AnalysisDataParallelOptions &options);
         virtual void frameStarted(const AnalysisDataFrameHeader &header);
         virtual void pointsAdded(const AnalysisDataPointSetRef &points);
         virtual void frameFinished(const AnalysisDataFrameHeader &header);
@@ -450,7 +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.
 };
@@ -473,7 +482,7 @@ class AnalysisDataWeightedHistogramModule : public AbstractAnalysisData,
  * \ingroup module_analysisdata
  */
 class AnalysisDataBinAverageModule : public AbstractAnalysisArrayData,
-                                     public AnalysisDataModuleInterface
+                                     public AnalysisDataModuleSerial
 {
     public:
         //! \copydoc AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule()