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37 * Declares classes for accessing data frame information.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_analysisdata
43 #ifndef GMX_ANALYSISDATA_DATAFRAME_H
44 #define GMX_ANALYSISDATA_DATAFRAME_H
48 #include "../legacyheaders/types/simple.h"
50 #include "../utility/arrayref.h"
51 #include "../utility/flags.h"
52 #include "../utility/gmxassert.h"
58 * Value type for representing a single value in analysis data objects.
60 * Default copy constructor and assignment operator are used and work as
63 * Methods in this class do not throw.
65 * Non-const methods are provided for use within the library only; currently
66 * it is not possible to access a non-const AnalysisDataValue through the
70 * \ingroup module_analysisdata
72 class AnalysisDataValue
76 * Constructs an unset value.
78 AnalysisDataValue() : value_(0.0), error_(0.0) {}
80 * Constructs a value object with the given value.
82 * The constructed object is marked as set and present.
84 explicit AnalysisDataValue(real value)
85 : value_(value), error_(0.0)
88 flags_.set(efPresent);
92 * Direct access to the value.
94 * Assigning a value to this does not mark the value as set; setValue()
95 * must be used for this.
97 real &value() { return value_; }
99 * Direct access to the error estimate.
101 * Assigning a value to this does not mark the error estimate as set;
102 * setValue() must be used for this.
104 real &error() { return error_; }
105 //! Returns the value for this value.
106 real value() const { return value_; }
107 //! Returns the error estimate for this value, or zero if not set.
108 real error() const { return error_; }
110 * Returns whether this value has been set.
112 * If this method returns false, the return value of value() and
113 * error() are undefined.
115 bool isSet() const { return flags_.test(efSet); }
117 * Returns whether the error estimate for this value has been set.
119 * If this method returns false, but isSet() returns true, error()
122 bool hasError() const { return flags_.test(efErrorSet); }
124 * Returns whether this value has been marked as present.
126 * If this method returns false, it is up to the source data to define
127 * whether isSet() may return true.
129 bool isPresent() const { return flags_.test(efPresent); }
131 //! Clears and unsets this value.
134 *this = AnalysisDataValue();
137 void setValue(real value, bool bPresent = true)
141 flags_.set(efPresent, bPresent);
143 //! Sets this value and its error estimate.
144 void setValue(real value, real error, bool bPresent = true)
149 flags_.set(efErrorSet);
150 flags_.set(efPresent, bPresent);
152 //! Set only error estimate for this value.
153 void setError(real error)
156 flags_.set(efErrorSet);
160 //! Possible flags for \a flags_.
163 efSet = 1<<0, //!< Value has been set.
164 efErrorSet = 1<<1, //!< Error estimate has been set.
165 efPresent = 1<<2 //!< Value is set as present.
168 //! Value for this value.
170 //! Error estimate for this value, zero if not set.
172 //! Status flags for thise value.
173 FlagsTemplate<Flag> flags_;
176 //! Shorthand for reference to an array of data values.
177 typedef ConstArrayRef<AnalysisDataValue> AnalysisDataValuesRef;
181 * Value type for storing frame-level information for analysis data.
183 * Default copy constructor and assignment operator are used and work as
185 * Typically new objects of this type are only constructed internally by the
186 * library and in classes that are derived from AbstractAnalysisData.
188 * Methods in this class do not throw, but may contain asserts for incorrect
191 * Note that it is not possible to change the contents of an initialized
192 * object, except by assigning a new object to replace it completely.
195 * \ingroup module_analysisdata
197 class AnalysisDataFrameHeader
201 * Constructs an invalid frame header.
203 * Return values of other methods than isValid() are unspecified for
204 * the constructed object.
206 AnalysisDataFrameHeader();
208 * Constructs a frame header from given values.
210 * \param[in] index Index of the frame. Must be >= 0.
211 * \param[in] x x coordinate for the frame.
212 * \param[in] dx Error estimate for x.
214 AnalysisDataFrameHeader(int index, real x, real dx);
217 * Returns whether the frame header corresponds to a valid frame.
219 * If returns false, return values of other methods are not specified.
226 * Returns zero-based index of the frame.
228 * The return value is >= 0 for valid frames.
229 * Should not be called for invalid frames.
233 GMX_ASSERT(isValid(), "Tried to access invalid frame header");
237 * Returns the x coordinate for the frame.
239 * Should not be called for invalid frames.
243 GMX_ASSERT(isValid(), "Tried to access invalid frame header");
247 * Returns error in the x coordinate for the frame (if applicable).
249 * All data do not provide error estimates.
250 * Typically returns zero in those cases.
252 * Should not be called for invalid frames.
256 GMX_ASSERT(isValid(), "Tried to access invalid frame header");
268 * Value type wrapper for non-mutable access to a set of data column values.
270 * Default copy constructor and assignment operator are used and work as
272 * Typically new objects of this type are only constructed internally by the
273 * library and in classes that are derived from AbstractAnalysisData.
275 * Methods in this class do not throw, but may contain asserts for incorrect
278 * The design of the interfaces is such that all objects of this type should be
279 * valid, i.e., header().isValid() should always return true.
281 * Note that it is not possible to change the contents of an initialized
282 * object, except by assigning a new object to replace it completely.
285 * \ingroup module_analysisdata
287 class AnalysisDataPointSetRef
291 * Constructs a point set reference from given values.
293 * \param[in] header Header for the frame.
294 * \param[in] firstColumn Zero-based index of the first column.
296 * \param[in] values Values for each column.
298 * The first element in \p values should correspond to \p firstColumn.
300 AnalysisDataPointSetRef(const AnalysisDataFrameHeader &header,
302 const AnalysisDataValuesRef &values);
304 * Constructs a point set reference from given values.
306 * \param[in] header Header for the frame.
307 * \param[in] values Values for each column.
309 * The first element in \p values should correspond to the first
312 AnalysisDataPointSetRef(const AnalysisDataFrameHeader &header,
313 const std::vector<AnalysisDataValue> &values);
315 * Constructs a point set reference to a subset of columns.
317 * \param[in] points Point set to use as source.
318 * \param[in] firstColumn First column index to include.
319 * \param[in] columnCount Number of columns to include.
321 * Creates a point set that contains \p columnCount columns starting
322 * from \p firstColumn from \p points, or a subset if all requested
323 * columns are not present in \p points. If the requested column range
324 * and the range in \p points do not intersect, the result has
325 * columnCount() == 0.
327 * \p firstColumn is relative to the whole data set, i.e., not relative
328 * to points.firstColumn().
330 * Mainly intended for internal use.
332 AnalysisDataPointSetRef(const AnalysisDataPointSetRef &points,
333 int firstColumn, int columnCount);
336 * Returns the frame header for the frame of this point set.
338 const AnalysisDataFrameHeader &header() const
342 //! \copydoc AnalysisDataFrameHeader::index()
343 int frameIndex() const
345 return header_.index();
347 //! \copydoc AnalysisDataFrameHeader::x()
352 //! \copydoc AnalysisDataFrameHeader::dx()
357 //! Returns zero-based index of the first column included in this set.
358 int firstColumn() const
362 //! Returns the number of columns included in this set.
363 int columnCount() const
365 return values().size();
367 //! Returns zero-based index of the last column included in this set (inclusive).
368 int lastColumn() const
370 return firstColumn_ + columnCount() - 1;
373 * Returns reference container for all values.
375 * First value in the returned container corresponds to firstColumn().
377 const AnalysisDataValuesRef &values() const
382 * Returns data value for a column in this set.
384 * \param[in] i Zero-based column index relative to firstColumn().
385 * Should be >= 0 and < columnCount().
389 GMX_ASSERT(i >= 0 && i < columnCount(), "Out of range data access");
390 return values()[i].value();
393 * Returns error estimate for a column in this set if applicable.
395 * \param[in] i Zero-based column index relative to firstColumn().
396 * Should be >= 0 and < columnCount().
398 * Currently, this method returns zero if the source data does not
403 GMX_ASSERT(i >= 0 && i < columnCount(), "Out of range data access");
404 return values()[i].error();
407 * Returns whether a column is present in this set.
409 * \param[in] i Zero-based column index relative to firstColumn().
410 * Should be >= 0 and < columnCount().
412 * If present(i) returns false, it is depends on the source data
413 * whether y(i) and/or dy(i) are defined.
415 bool present(int i) const
417 GMX_ASSERT(i >= 0 && i < columnCount(), "Out of range data access");
418 return values()[i].isPresent();
421 * Returns true if all points in this point set are present.
423 * That is, if present() would return true for all points.
425 bool allPresent() const;
428 AnalysisDataFrameHeader header_;
430 AnalysisDataValuesRef values_;
435 * Value type wrapper for non-mutable access to a data frame.
437 * Default copy constructor and assignment operator are used and work as
439 * Typically new objects of this type are only constructed internally by the
440 * library and in classes that are derived from AbstractAnalysisData.
442 * Methods in this class do not throw, but may contain asserts for incorrect
445 * Note that it is not possible to change the contents of an initialized
446 * object, except by assigning a new object to replace it completely.
449 * Support for multipoint data.
452 * \ingroup module_analysisdata
454 class AnalysisDataFrameRef
458 * Constructs an invalid frame reference.
460 * Return values of other methods than isValid() are unspecified for
461 * the constructed object.
463 AnalysisDataFrameRef();
465 * Constructs a frame reference from given values.
467 * \param[in] header Header for the frame.
468 * \param[in] values Values for each column.
470 AnalysisDataFrameRef(const AnalysisDataFrameHeader &header,
471 const AnalysisDataValuesRef &values);
473 * Constructs a frame reference from given values.
475 * \param[in] header Header for the frame.
476 * \param[in] values Values for each column.
478 AnalysisDataFrameRef(const AnalysisDataFrameHeader &header,
479 const std::vector<AnalysisDataValue> &values);
481 * Constructs a frame reference to a subset of columns.
483 * \param[in] frame Frame to use as source.
484 * \param[in] firstColumn First column index to include.
485 * \param[in] columnCount Number of columns to include.
487 * Creates a frame reference that contains \p columnCount columns
488 * starting from \p firstColumn from \p frame, or a subset if all
489 * requested columns are not present in \p frame.
491 * Mainly intended for internal use.
493 AnalysisDataFrameRef(const AnalysisDataFrameRef &frame,
494 int firstColumn, int columnCount);
497 * Returns whether the object refers to a valid frame.
499 * If returns false, return values of other methods are not specified.
503 return header().isValid();
505 //! Returns the header for this frame.
506 const AnalysisDataFrameHeader &header() const
510 //! \copydoc AnalysisDataFrameHeader::index()
511 int frameIndex() const
513 return header().index();
515 //! \copydoc AnalysisDataFrameHeader::x()
520 //! \copydoc AnalysisDataFrameHeader::dx()
523 return header().dx();
526 * Returns point set reference to the column values of this frame.
528 * Should not be called for invalid frames.
530 AnalysisDataPointSetRef points() const
532 GMX_ASSERT(isValid(), "Invalid data frame accessed");
533 return AnalysisDataPointSetRef(header_, 0, values_);
536 * Returns number of columns in this frame.
538 * Returns zero for an invalid frame.
540 int columnCount() const
542 return values_.size();
545 * Returns reference container for all column values.
547 const AnalysisDataValuesRef &values() const
552 * Convenience method for accessing a column value.
554 * \copydetails AnalysisDataPointSetRef::y()
558 GMX_ASSERT(isValid(), "Invalid data frame accessed");
559 GMX_ASSERT(i >= 0 && i < columnCount(), "Out of range data access");
560 return values_[i].value();
563 * Convenience method for accessing error for a column value.
565 * \copydetails AnalysisDataPointSetRef::dy()
569 GMX_ASSERT(isValid(), "Invalid data frame accessed");
570 GMX_ASSERT(i >= 0 && i < columnCount(), "Out of range data access");
571 return values_[i].error();
574 * Convenience method for accessing present status for a column.
576 * \copydetails AnalysisDataPointSetRef::present()
578 bool present(int i) const
580 GMX_ASSERT(isValid(), "Invalid data frame accessed");
581 GMX_ASSERT(i >= 0 && i < columnCount(), "Out of range data access");
582 return values_[i].isPresent();
585 * Returns true if all points in this frame are present.
587 bool allPresent() const;
590 AnalysisDataFrameHeader header_;
591 AnalysisDataValuesRef values_;