3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
9 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
10 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
11 * Copyright (c) 2001-2009, The GROMACS development team,
12 * check out http://www.gromacs.org for more information.
14 * This program is free software; you can redistribute it and/or
15 * modify it under the terms of the GNU General Public License
16 * as published by the Free Software Foundation; either version 2
17 * of the License, or (at your option) any later version.
19 * If you want to redistribute modifications, please consider that
20 * scientific software is very special. Version control is crucial -
21 * bugs must be traceable. We will be happy to consider code for
22 * inclusion in the official distribution, but derived work must not
23 * be called official GROMACS. Details are found in the README & COPYING
24 * files - if they are missing, get the official version at www.gromacs.org.
26 * To help us fund GROMACS development, we humbly ask that you cite
27 * the papers on the package - you can find them in the top README file.
29 * For more info, check our website at http://www.gromacs.org
33 * Declares gmx::AbstractAnalysisArrayData and gmx::AnalysisArrayData.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
37 * \ingroup module_analysisdata
39 #ifndef GMX_ANALYSISDATA_ARRAYDATA_H
40 #define GMX_ANALYSISDATA_ARRAYDATA_H
44 #include "../fatalerror/gmxassert.h"
46 #include "abstractdata.h"
47 #include "dataframe.h"
53 * Abstract base class for data objects that present in-memory data.
55 * This class implements a subclass of AbstractAnalysisData that presents an
56 * in-memory array through the AbstractAnalysisData interface. Subclasses
57 * should initialize the in-memory array through the provided protected member
61 * Add methods to take full advantage of AnalysisDataValue features.
64 * \ingroup module_analysisdata
66 class AbstractAnalysisArrayData : public AbstractAnalysisData
69 virtual ~AbstractAnalysisArrayData();
72 * Returns the number of rows in the data array.
74 * This function is identical to frameCount(), except that frameCount()
75 * returns 0 before valuesReady() has been called.
77 int rowCount() const { return _nrows; }
78 //! Returns true if values have been allocated.
79 bool isAllocated() const { return !_value.empty(); }
80 //! Returns the x value of the first frame.
81 real xstart() const { return _xstart; }
82 //! Returns the step between frame x values.
83 real xstep() const { return _xstep; }
84 //! Returns the x value of a row.
85 real xvalue(int row) const
87 GMX_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
88 return xstart() + row * xstep();
90 //! Returns a given array element.
91 real value(int row, int col) const
93 GMX_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
94 GMX_ASSERT(col >= 0 && col < columnCount(), "Column index out of range");
95 GMX_ASSERT(isAllocated(), "Data array not allocated");
96 return _value[row * columnCount() + col].value();
100 AbstractAnalysisArrayData();
103 * Sets the number of columns in the data array.
105 * Cannot be called after allocateValues().
107 void setColumnCount(int ncols);
109 * Sets the number of rows in the data array.
111 * Cannot be called after allocateValues().
113 void setRowCount(int nrows);
115 * Allocates memory for the values.
117 * setColumnCount() and setRowCount() must have been called.
119 void allocateValues();
121 * Sets the values reported as x values for frames.
123 void setXAxis(real start, real step);
124 //! Returns a reference to a given array element.
125 real &value(int row, int col)
127 GMX_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
128 GMX_ASSERT(col >= 0 && col < columnCount(), "Column index out of range");
129 GMX_ASSERT(isAllocated(), "Data array not allocated");
130 return _value[row * columnCount() + col].value();
133 * Sets the value of an element in the array.
135 void setValue(int row, int col, real val)
137 value(row, col) = val;
140 * Notifies modules of the data.
142 * This function should be called once the values in the array
143 * have been initialized. The values should not be changed after this
144 * function has been called.
149 * Copies the contents into a new object.
151 * \param[in] src Object to copy data from.
152 * \param[in,out] dest Empty array data object to copy data to.
154 * \p dest should not have previous contents.
156 static void copyContents(const AbstractAnalysisArrayData *src,
157 AbstractAnalysisArrayData *dest);
160 virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
161 virtual bool requestStorageInternal(int nframes);
164 std::vector<AnalysisDataValue> _value;
169 // Copy and assign disallowed by base.
173 * Simple in-memory data array.
175 * This class simply exposes the protected functions of
176 * AbstractAnalysisArrayData to allow construction of simple in-memory data
177 * arrays for input into data modules.
180 * \ingroup module_analysisdata
182 class AnalysisArrayData : public AbstractAnalysisArrayData
185 AnalysisArrayData() {}
187 // TODO: These statements cause Doxygen to generate confusing
189 using AbstractAnalysisArrayData::setColumnCount;
190 using AbstractAnalysisArrayData::setRowCount;
191 using AbstractAnalysisArrayData::allocateValues;
192 using AbstractAnalysisArrayData::setXAxis;
193 using AbstractAnalysisArrayData::value;
194 using AbstractAnalysisArrayData::setValue;
195 using AbstractAnalysisArrayData::valuesReady;
197 // Copy and assign disallowed by base.