68 private std::vector<Peak1D>,
75 struct OPENMS_DLLAPI
RTLess :
public std::binary_function<MSSpectrum, MSSpectrum, bool>
101 typedef typename ContainerType::iterator
Iterator;
113 using ContainerType::operator[];
114 using ContainerType::begin;
115 using ContainerType::rbegin;
116 using ContainerType::end;
117 using ContainerType::rend;
118 using ContainerType::resize;
119 using ContainerType::size;
120 using ContainerType::push_back;
121 using ContainerType::emplace_back;
122 using ContainerType::pop_back;
123 using ContainerType::empty;
124 using ContainerType::front;
125 using ContainerType::back;
126 using ContainerType::reserve;
127 using ContainerType::insert;
128 using ContainerType::erase;
129 using ContainerType::swap;
131 using typename ContainerType::iterator;
132 using typename ContainerType::const_iterator;
133 using typename ContainerType::size_type;
134 using typename ContainerType::value_type;
135 using typename ContainerType::reference;
136 using typename ContainerType::const_reference;
137 using typename ContainerType::pointer;
138 using typename ContainerType::difference_type;
176 void updateRanges()
override;
181 double getRT()
const;
184 void setRT(
double rt);
194 double getDriftTime()
const;
199 void setDriftTime(
double dt);
204 DriftTimeUnit getDriftTimeUnit()
const;
209 void setDriftTimeUnit(DriftTimeUnit dt);
216 UInt getMSLevel()
const;
219 void setMSLevel(
UInt ms_level);
222 const String& getName()
const;
225 void setName(
const String& name);
242 const FloatDataArrays& getFloatDataArrays()
const;
248 return float_data_arrays_;
252 void setFloatDataArrays(
const FloatDataArrays& fda);
255 const StringDataArrays& getStringDataArrays()
const;
258 StringDataArrays& getStringDataArrays();
261 void setStringDataArrays(
const StringDataArrays& sda);
264 const IntegerDataArrays& getIntegerDataArrays()
const;
267 IntegerDataArrays& getIntegerDataArrays();
270 void setIntegerDataArrays(
const IntegerDataArrays& ida);
280 void sortByIntensity(
bool reverse =
false);
287 void sortByPosition();
290 bool isSorted()
const;
306 Size findNearest(CoordinateType mz)
const;
319 Int findNearest(CoordinateType mz, CoordinateType tolerance)
const;
334 Int findNearest(CoordinateType mz, CoordinateType tolerance_left, CoordinateType tolerance_right)
const;
341 Iterator MZBegin(CoordinateType mz);
348 Iterator MZBegin(Iterator begin, CoordinateType mz, Iterator end);
355 Iterator MZEnd(CoordinateType mz);
362 Iterator MZEnd(Iterator begin, CoordinateType mz, Iterator end);
369 ConstIterator MZBegin(CoordinateType mz)
const;
376 ConstIterator MZBegin(ConstIterator begin, CoordinateType mz, ConstIterator end)
const;
383 ConstIterator MZEnd(CoordinateType mz)
const;
390 ConstIterator MZEnd(ConstIterator begin, CoordinateType mz, ConstIterator end)
const;
399 Iterator PosBegin(CoordinateType mz);
408 Iterator PosBegin(Iterator begin, CoordinateType mz, Iterator end);
417 ConstIterator PosBegin(CoordinateType mz)
const;
426 ConstIterator PosBegin(ConstIterator begin, CoordinateType mz, ConstIterator end)
const;
435 Iterator PosEnd(CoordinateType mz);
444 Iterator PosEnd(Iterator begin, CoordinateType mz, Iterator end);
453 ConstIterator PosEnd(CoordinateType mz)
const;
462 ConstIterator PosEnd(ConstIterator begin, CoordinateType mz, ConstIterator end)
const;
472 void clear(
bool clear_meta_data);
481 MSSpectrum& select(
const std::vector<Size>& indices);
499 ConstIterator getBasePeak()
const;
503 Iterator getBasePeak();
536 os <<
"-- MSSPECTRUM BEGIN --" << std::endl;
539 os << static_cast<const SpectrumSettings&>(spec);
544 os << *it << std::endl;
547 os <<
"-- MSSPECTRUM END --" << std::endl;
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
ContainerType::const_iterator ConstIterator
Non-mutable iterator.
Definition: MSSpectrum.h:104
PeakType::CoordinateType CoordinateType
Coordinate (m/z) type.
Definition: MSSpectrum.h:85
IntegerDataArrays integer_data_arrays_
Integer data arrays.
Definition: MSSpectrum.h:531
OpenMS::DataArrays::FloatDataArray FloatDataArray
Float data array vector type.
Definition: MSSpectrum.h:89
Peak2D PeakType
Definition: MassTrace.h:47
String name_
Name.
Definition: MSSpectrum.h:522
OpenMS::DataArrays::IntegerDataArray IntegerDataArray
Integer data array vector type.
Definition: MSSpectrum.h:95
UInt ms_level_
MS level.
Definition: MSSpectrum.h:519
StringDataArrays string_data_arrays_
String data arrays.
Definition: MSSpectrum.h:528
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
ContainerType::reverse_iterator ReverseIterator
Mutable reverse iterator.
Definition: MSSpectrum.h:106
std::vector< FloatDataArray > FloatDataArrays
Definition: MSSpectrum.h:90
~MSSpectrum() override
Destructor.
Definition: MSSpectrum.h:154
Float data array class.
Definition: DataArrays.h:45
Handles the management of a position and intensity range.
Definition: RangeManager.h:47
Comparator for the retention time.
Definition: MSSpectrum.h:75
DriftTimeUnit
Drift time unit.
Definition: Precursor.h:84
String data array class.
Definition: DataArrays.h:59
ContainerType::const_reverse_iterator ConstReverseIterator
Non-mutable reverse iterator.
Definition: MSSpectrum.h:108
Precursor::DriftTimeUnit DriftTimeUnit
Definition: MSSpectrum.h:140
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
DriftTimeUnit drift_time_unit_
Drift time unit.
Definition: MSSpectrum.h:516
SpectrumType
Spectrum peak type.
Definition: SpectrumSettings.h:70
A 1-dimensional raw data point or peak.
Definition: Peak1D.h:54
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
double drift_time_
Drift time.
Definition: MSSpectrum.h:513
std::vector< PeakType > ContainerType
Spectrum base type.
Definition: MSSpectrum.h:87
std::vector< IntegerDataArray > IntegerDataArrays
Definition: MSSpectrum.h:96
Integer data array class.
Definition: DataArrays.h:52
bool operator!=(const MSSpectrum &rhs) const
Equality operator.
Definition: MSSpectrum.h:170
OpenMS::DataArrays::StringDataArray StringDataArray
String data array vector type.
Definition: MSSpectrum.h:92
A more convenient string class.
Definition: String.h:58
FloatDataArrays float_data_arrays_
Float data arrays.
Definition: MSSpectrum.h:525
ContainerType::iterator Iterator
Mutable iterator.
Definition: MSSpectrum.h:102
Representation of 1D spectrum settings.
Definition: SpectrumSettings.h:63
std::vector< StringDataArray > StringDataArrays
Definition: MSSpectrum.h:93
FloatDataArrays & getFloatDataArrays()
Returns a mutable reference to the float meta data arrays.
Definition: MSSpectrum.h:246
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
double retention_time_
Retention time.
Definition: MSSpectrum.h:510
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
SpectrumType getType() const
returns the spectrum type (centroided (PEAKS) or profile data (RAW))