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31 /*! \defgroup module_analysisdata Parallelizable Handling of Output Data
32 * \ingroup group_analysismodules
34 * Provides functionality for handling and processing output data from
39 * This module provides functionality to do common processing for tabular data
40 * in analysis tools. In addition to providing this common functionality, one
41 * major driver for this module is to make it simple to write analysis tools
42 * that process frames in parallel: the functionality in this module takes care
43 * of necessary synchronization and communication such that output from the
44 * frames is collected and output in the correct order.
46 * This module consists of two main parts. The first is formed by the
47 * AbstractAnalysisData class and classes that derive from it:
48 * AnalysisData and AnalysisArrayData. These classes are used to process and
49 * store raw data as produced by the analysis tool. They also provide an
50 * interface to attach data modules that implement AnalysisDataModuleInterface.
51 * Modules that implement this interface form the second part of the module,
52 * and they provide functionality to do processing operations on the data.
53 * These modules can also derive from AbstractAnalysisData, allowing other
54 * modules to be attached to them to form a processing chain that best suits
55 * the analysis tool. Typically, such a processing chain ends in a plotting
56 * module that writes the data into a file, but the final module can also
57 * provide direct access to the processed data, allowing the analysis tool to
58 * do custom postprocessing outside the module framework.
60 * <H3>Using Data Objects and Modules</H3>
62 * To use the functionality in this module, you typically declare one or more
63 * AnalysisData objects and set its properties. You then create some module
64 * objects and set their properties (see the list of classes that implement
65 * AnalysisDataModuleInterface) and attach them to the data objects or to one
66 * another using AbstractAnalysisData::addModule(). Then you add the actual
67 * data values to the AnalysisData object, which automatically passes it on to
68 * the modules. After all data is added, you may optionally access some
69 * results directly from the module objects. However, in many cases it is
70 * sufficient to initially add a plotting module to the processing chain, which
71 * will then automatically write the results into a file.
73 * For simple processing needs with a small amount of data, an
74 * AnalysisArrayData class is also provided, which keeps all the data in an
75 * in-memory array and allows you to manipulate the data as you wish before you
76 * pass the data to the attached modules.
79 * <H3>Writing New Data and Module Objects</H3>
81 * New data modules can be implemented to perform custom operations that are
82 * not supported by the modules provided in this module. This is done by
83 * creating a new class that implements AnalysisDataModuleInterface.
84 * If the new module computes values that can be used as input for other
85 * modules, the new class should also derive from AbstractAnalysisData, and
86 * preferably use AnalysisDataStorage internally to implement storage of
87 * values. See the documentation of the mentioned classes for more details on
88 * how to implement custom modules.
89 * When implementing a new module, it should be considered whether it can be of
90 * more general use, and if so, it should be added to this module.
92 * It is also possible to implement new data source objects by deriving a class
93 * from AbstractAnalysisData. This should not normally be necessary, since
94 * this module provides general data source objects for most typical uses.
95 * If the classes in this module are not suitable for some specific use, it
96 * should be considered whether a new generic class could be added (or an
97 * existing extended) instead of implementing a local custom solution.
100 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
104 * Public API convenience header for analysis data handling.
106 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
108 * \ingroup module_analysisdata
110 #ifndef GMX_ANALYSISDATA_H
111 #define GMX_ANALYSISDATA_H
113 #include "analysisdata/analysisdata.h"
114 #include "analysisdata/arraydata.h"
115 #include "analysisdata/dataframe.h"
116 #include "analysisdata/modules/average.h"
117 #include "analysisdata/modules/displacement.h"
118 #include "analysisdata/modules/histogram.h"
119 #include "analysisdata/modules/plot.h"