diff --git a/src/openms/include/OpenMS/MATH/MISC/LinearInterpolation.h b/src/openms/include/OpenMS/MATH/MISC/LinearInterpolation.h
index 6dff9f25e69..bb4314d61ee 100644
--- a/src/openms/include/OpenMS/MATH/MISC/LinearInterpolation.h
+++ b/src/openms/include/OpenMS/MATH/MISC/LinearInterpolation.h
@@ -184,7 +184,7 @@ namespace OpenMS
}
}
- /**@brief Performs linear resampling. The arg_value is split up and
+ /** @brief Performs linear resampling. The arg_value is split up and
added to the data points around arg_pos.
*/
void addValue(KeyType arg_pos, ValueType arg_value)
@@ -237,7 +237,7 @@ namespace OpenMS
}
}
- /**@brief Returns the interpolated derivative.
+ /** @brief Returns the interpolated derivative.
Please drop me (= the maintainer) a message if you are using this.
*/
@@ -321,7 +321,7 @@ namespace OpenMS
return data_;
}
- /**@brief Assigns data to the internal random access container from
+ /** @brief Assigns data to the internal random access container from
which interpolated values are being sampled.
SourceContainer must be assignable to ContainerType.
@@ -374,7 +374,7 @@ namespace OpenMS
return scale_;
}
- /**@brief Accessor. "Scale" is the difference (in "outside" units) between consecutive entries in "Data".
+ /** @brief Accessor. "Scale" is the difference (in "outside" units) between consecutive entries in "Data".
Note: Using this invalidates the inside and outside reference
points.
@@ -401,8 +401,8 @@ namespace OpenMS
offset_ = offset;
}
- /**@brief Specifies the mapping from "outside" to "inside" coordinates by the following data:
- - scale
: the difference in outside coordinates between consecutive values in the data vector.
+ /** @brief Specifies the mapping from "outside" to "inside" coordinates by the following data:
+ - scale
: the difference in outside coordinates between consecutive values in the data vector.
- inside
and outside
: these x-axis positions are mapped onto each other.
For example, when you have a complicated probability distribution
@@ -422,7 +422,7 @@ namespace OpenMS
offset_ = outside - scale * inside;
}
- /**@brief Specifies the mapping from "outside" to "inside" coordinates by the following data:
+ /** @brief Specifies the mapping from "outside" to "inside" coordinates by the following data:
- inside_low
and outside_low
: these axis positions are mapped onto each other.
- inside_high
and outside_high
: these axis positions are mapped onto each other.
diff --git a/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWavelet.h b/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWavelet.h
index 2311e8e0d38..a271a5f1a68 100644
--- a/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWavelet.h
+++ b/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWavelet.h
@@ -65,41 +65,44 @@ namespace OpenMS
/** @brief Returns the value of the isotope wavelet at position @p t. Usually, you do not need to call this function.
- * Please use @see sampleTheWavelet instead.
- *
- * Note that this functions returns the pure function value of psi and not the normalized (average=0)
- * value given by Psi.
- * @param t The position at which the wavelet has to be drawn (within the coordinate system of the wavelet).
- * @param m The m/z position within the signal (i.e. the mass not de-charged) within the signal.
- * @param z The charge @p z we want to detect.
- * @param mode Indicates whether positive mode (+1) or negative mode (-1) has been used for ionization. */
+ Please use @see sampleTheWavelet instead.
+
+ Note that this functions returns the pure function value of psi and not the normalized (average=0)
+ value given by Psi.
+ @param t The position at which the wavelet has to be drawn (within the coordinate system of the wavelet).
+ @param m The m/z position within the signal (i.e. the mass not de-charged) within the signal.
+ @param z The charge @p z we want to detect.
+ @param mode Indicates whether positive mode (+1) or negative mode (-1) has been used for ionization.
+ */
static double getValueByMass(const double t, const double m, const UInt z, const Int mode = +1)
{
return getValueByLambda(getLambdaL(m * z - z * mode * Constants::IW_PROTON_MASS), t * z + 1);
}
/** @brief Returns the value of the isotope wavelet at position @p t via a fast table lookup.
- * Usually, you do not need to call this function.
- * Please use @see sampleTheWavelet instead.
- *
- * Note that this functions returns the pure function value of psi and not the normalized (average=0)
- * value given by Psi.
- * @param lambda The mass-parameter lambda.
- * @param tz1 t (the position) times the charge (z) plus 1. */
+ Usually, you do not need to call this function.
+ Please use @see sampleTheWavelet instead.
+
+ Note that this functions returns the pure function value of psi and not the normalized (average=0)
+ value given by Psi.
+ @param lambda The mass-parameter lambda.
+ @param tz1 t (the position) times the charge (z) plus 1.
+ */
static double getValueByLambda(const double lambda, const double tz1);
/** @brief Returns the value of the isotope wavelet at position @p t.
- * This function is usually significantly slower than the table lookup performed in @see getValueByLambda.
- * Nevertheless, it might be necessary to call this function due to extrapolating reasons caused by the
- * alignment of the wavelet.
- *
- * Usually, you do not need to call this function.
- * Please use @see sampleTheWavelet instead.
- *
- * Note that this functions returns the pure function value of psi and not the normalized (average=0)
- * value given by Psi.
- * @param lambda The mass-parameter lambda.
- * @param tz1 t (the position) times the charge (z) plus 1. */
+ This function is usually significantly slower than the table lookup performed in @see getValueByLambda.
+ Nevertheless, it might be necessary to call this function due to extrapolating reasons caused by the
+ alignment of the wavelet.
+
+ Usually, you do not need to call this function.
+ Please use @see sampleTheWavelet instead.
+
+ Note that this functions returns the pure function value of psi and not the normalized (average=0)
+ value given by Psi.
+ @param lambda The mass-parameter lambda.
+ @param tz1 t (the position) times the charge (z) plus 1.
+ */
static double getValueByLambdaExtrapol(const double lambda, const double tz1);
static double getValueByLambdaExact(const double lambda, const double tz1);
@@ -118,18 +121,20 @@ namespace OpenMS
}
/** @brief Returns the table_steps_ parameter.
- *
- * This is an internally used parameter controlling the precision of several pre-sampling steps.
- * Normally, this parameter can be left unchanged. */
+
+ This is an internally used parameter controlling the precision of several pre-sampling steps.
+ Normally, this parameter can be left unchanged.
+ */
static double getTableSteps()
{
return table_steps_;
}
/** @brief Returns the inv_table_steps_ parameter.
- *
- * This is an internally used parameter controlling the precision of several pre-sampling steps.
- * Normally, this parameter can be left unchanged. */
+
+ This is an internally used parameter controlling the precision of several pre-sampling steps.
+ Normally, this parameter can be left unchanged.
+ */
static double getInvTableSteps()
{
return inv_table_steps_;
@@ -147,9 +152,10 @@ namespace OpenMS
/** @brief Computes the averagine isotopic distribution we would expect at the de-convoluted mass.
- * @param m The de-convoluted mass m.
- * @param size Returns the number of significant peaks within a pattern occurring at mass @p m.
- * @return The isotopic distribution. */
+ @param m The de-convoluted mass m.
+ @param size Returns the number of significant peaks within a pattern occurring at mass @p m.
+ @return The isotopic distribution.
+ */
static const IsotopeDistribution::ContainerType & getAveragine(const double m, UInt * size = nullptr);
@@ -195,13 +201,14 @@ namespace OpenMS
/** @brief Should be called once before values are drawn from the isotope wavelet function.
- * The function is automatically called by the public constructor.
- *
- * The function pre-computes the expensive gamma function. Parameters related to this function are:
- * @see max_charge_ and @see peak_cutoff_. If both of these are set correctly @see getValue will never compute
- * the gamma function online.
- *
- * @param max_m The maximal de-convoluted mass that occurs in the current data set. */
+ The function is automatically called by the public constructor.
+
+ The function pre-computes the expensive gamma function. Parameters related to this function are:
+ @see max_charge_ and @see peak_cutoff_. If both of these are set correctly @see getValue will never compute
+ the gamma function online.
+
+ @param max_m The maximal de-convoluted mass that occurs in the current data set.
+ */
static void preComputeExpensiveFunctions_(const double max_m);
diff --git a/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWaveletTransform.h b/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWaveletTransform.h
index e355d1311d9..ff238d43e51 100644
--- a/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWaveletTransform.h
+++ b/src/openms/include/OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWaveletTransform.h
@@ -288,7 +288,7 @@ namespace OpenMS
/** @brief Computes a linear (intensity) interpolation.
* @param mz_a The m/z value of the point left to the query.
- * @param mz_a The intensity value of the point left to the query.
+ * @param intens_a The intensity value of the point left to the query.
* @param mz_pos The query point.
* @param mz_b The m/z value of the point right to the query.
* @param intens_b The intensity value of the point left to the query. */
diff --git a/src/pyOpenMS/pxds/ISpectrumAccess.pxd b/src/pyOpenMS/pxds/ISpectrumAccess.pxd
index a7ab28ba5b1..058f7d8072a 100644
--- a/src/pyOpenMS/pxds/ISpectrumAccess.pxd
+++ b/src/pyOpenMS/pxds/ISpectrumAccess.pxd
@@ -18,12 +18,12 @@ cdef extern from "" namespace
# virtual boost::shared_ptr lightClone() const = 0;
- shared_ptr[OSSpectrum] getSpectrumById(int id_) nogil except +
- libcpp_vector[size_t] getSpectraByRT(double RT, double deltaRT) nogil except +
- size_t getNrSpectra() nogil except +
+ shared_ptr[OSSpectrum] getSpectrumById(int id_) nogil except + # wrap-doc:Return a pointer to a spectrum at the given string id
+ libcpp_vector[size_t] getSpectraByRT(double RT, double deltaRT) nogil except + # wrap-doc:Return a vector of ids of spectra that are within RT +/- deltaRT
+ size_t getNrSpectra() nogil except + # wrap-doc:Returns the number of spectra available
# virtual SpectrumMeta getSpectrumMetaById(int id) const = 0;
- shared_ptr[OSChromatogram] getChromatogramById(int id_) nogil except +
- size_t getNrChromatograms() nogil except +
+ shared_ptr[OSChromatogram] getChromatogramById(int id_) nogil except + # wrap-doc:Return a pointer to a chromatogram at the given id
+ size_t getNrChromatograms() nogil except + # wrap-doc:Returns the number of chromatograms available
libcpp_utf8_output_string getChromatogramNativeID(int id_) nogil except +
diff --git a/src/pyOpenMS/pxds/IsotopeMarker.pxd b/src/pyOpenMS/pxds/IsotopeMarker.pxd
index 379708fdcbf..ad91ae70415 100644
--- a/src/pyOpenMS/pxds/IsotopeMarker.pxd
+++ b/src/pyOpenMS/pxds/IsotopeMarker.pxd
@@ -10,8 +10,9 @@ cdef extern from "" namespace "Op
cdef cppclass IsotopeMarker(PeakMarker) :
# wrap-inherits:
# PeakMarker
- IsotopeMarker() nogil except +
+ IsotopeMarker() nogil except + # wrap-doc:IsotopeMarker marks peak pairs which could represent an ion and its isotope
IsotopeMarker(IsotopeMarker &) nogil except +
+
void apply(libcpp_map[ double, bool ] & , MSSpectrum & ) nogil except +
PeakMarker * create() nogil except + # wrap-ignore
# TODO
diff --git a/src/pyOpenMS/pxds/IsotopeModel.pxd b/src/pyOpenMS/pxds/IsotopeModel.pxd
index 62deeaa5345..b79f243e105 100644
--- a/src/pyOpenMS/pxds/IsotopeModel.pxd
+++ b/src/pyOpenMS/pxds/IsotopeModel.pxd
@@ -5,17 +5,46 @@ from EmpiricalFormula cimport *
cdef extern from "" namespace "OpenMS":
cdef cppclass IsotopeModel "OpenMS::IsotopeModel":
+ # wrap-doc:
+ # Isotope distribution approximated using linear interpolation
+ # -----
+ # This models a smoothed (widened) distribution, i.e. can be used to sample actual raw peaks (depending on the points you query)
+ # If you only want the distribution (no widening), use either
+ # EmpiricalFormula::getIsotopeDistribution() // for a certain sum formula
+ # or
+ # IsotopeDistribution::estimateFromPeptideWeight (double average_weight) // for averagine
+ # -----
+ # Peak widening is achieved by either a Gaussian or Lorentzian shape
+
IsotopeModel() nogil except +
IsotopeModel(IsotopeModel &) nogil except +
UInt getCharge() nogil except +
void setOffset(double offset) nogil except +
- double getOffset() nogil except +
- EmpiricalFormula getFormula() nogil except +
- void setSamples(EmpiricalFormula &formula) nogil except +
+ # wrap-doc:
+ # Set the offset of the model
+ # -----
+ # The whole model will be shifted to the new offset without being computing all over
+ # This leaves a discrepancy which is minor in small shifts (i.e. shifting by one or two
+ # standard deviations) but can get significant otherwise. In that case use setParameters()
+ # which enforces a recomputation of the model
+
+ double getOffset() nogil except + # wrap-doc:Get the offset of the model
+ EmpiricalFormula getFormula() nogil except + # wrap-doc:Return the Averagine peptide formula (mass calculated from mean mass and charge -- use .setParameters() to set them)
+ void setSamples(EmpiricalFormula &formula) nogil except + # wrap-doc:Set sample/supporting points of interpolation
double getCenter() nogil except +
+ # wrap-doc:
+ # Get the center of the Isotope model
+ # -----
+ # This is a m/z-value not necessarily the monoisotopic mass
+
IsotopeDistribution getIsotopeDistribution() nogil except +
+ # wrap-doc:
+ # Get the Isotope distribution (without widening) from the last setSamples() call
+ # -----
+ # Useful to determine the number of isotopes that the model contains and their position
+
# BaseModel[ 1 ] * create() nogil except +
- String getProductName() nogil except +
+ String getProductName() nogil except + # wrap-doc:Name of the model (needed by Factory)
cdef extern from "" namespace "OpenMS::IsotopeModel":
cdef enum Averagines "OpenMS::IsotopeModel::Averagines":
diff --git a/src/pyOpenMS/pxds/IsotopeWavelet.pxd b/src/pyOpenMS/pxds/IsotopeWavelet.pxd
index 2d43742db5f..f2b94ccc4bf 100644
--- a/src/pyOpenMS/pxds/IsotopeWavelet.pxd
+++ b/src/pyOpenMS/pxds/IsotopeWavelet.pxd
@@ -12,22 +12,58 @@ cdef extern from "" names
# IsotopeWavelet * init(double max_m, UInt max_charge) nogil except +
# IsotopeWavelet * getInstance() nogil except +
- void destroy() nogil except +
+ void destroy() nogil except + # wrap-doc:Deletes the singleton instance
double getValueByMass(double t, double m, UInt z, Int mode) nogil except +
+ # wrap-doc:
+ # Returns the value of the isotope wavelet at position `t`. Usually, you do not need to call this function
+ # -----
+ # Note that this functions returns the pure function value of psi and not the normalized (average=0)
+ # value given by Psi
+ # -----
+ # :param t: The position at which the wavelet has to be drawn (within the coordinate system of the wavelet)
+ # :param m: The m/z position within the signal (i.e. the mass not de-charged) within the signal
+ # :param z: The charge `z` we want to detect
+ # :param mode: Indicates whether positive mode (+1) or negative mode (-1) has been used for ionization
+
double getValueByLambda(double lambda_, double tz1) nogil except +
+ # wrap-doc:
+ # Returns the value of the isotope wavelet at position `t` via a fast table lookup
+ # -----
+ # Usually, you do not need to call this function
+ # Please use `sampleTheWavelet` instead
+ # Note that this functions returns the pure function value of psi and not the normalized (average=0)
+ # value given by Psi
+ # -----
+ # :param lambda: The mass-parameter lambda
+ # :param tz1: t (the position) times the charge (z) plus 1
+
double getValueByLambdaExtrapol(double lambda_, double tz1) nogil except +
- double getValueByLambdaExact(double lambda_, double tz1) nogil except +
- UInt getMaxCharge() nogil except +
- void setMaxCharge(UInt max_charge) nogil except +
- double getTableSteps() nogil except +
- double getInvTableSteps() nogil except +
- void setTableSteps(double table_steps) nogil except +
- double getLambdaL(double m) nogil except +
- # IsotopeDistribution::ContainerType getAveragine(double m, UInt *size) nogil except +
- Size getGammaTableMaxIndex() nogil except +
- Size getExpTableMaxIndex() nogil except +
- float myPow(float a, float b) nogil except +
- UInt getMzPeakCutOffAtMonoPos(double mass, UInt z) nogil except +
- UInt getNumPeakCutOff(double mass, UInt z) nogil except +
- UInt getNumPeakCutOff(double mz) nogil except +
+ # wrap-doc:
+ # Returns the value of the isotope wavelet at position `t`
+ # -----
+ # This function is usually significantly slower than the table lookup performed in @see getValueByLambda
+ # Nevertheless, it might be necessary to call this function due to extrapolating reasons caused by the
+ # alignment of the wavelet
+ # -----
+ # Usually, you do not need to call this function
+ # Please use `sampleTheWavelet` instead
+ # Note that this functions returns the pure function value of psi and not the normalized (average=0)
+ # value given by Psi
+ # -----
+ # :param lambda: The mass-parameter lambda
+ # :param tz1: t (the position) times the charge (z) plus 1
+ double getValueByLambdaExact(double lambda_, double tz1) nogil except +# TODO
+ UInt getMaxCharge() nogil except + # wrap-doc:Returns the largest charge state we will consider
+ void setMaxCharge(UInt max_charge) nogil except + # wrap-doc:Sets the `max_charge` parameter
+ double getTableSteps() nogil except + # wrap-doc:Returns the table_steps_ parameter
+ double getInvTableSteps() nogil except + # wrap-doc:Returns the inv_table_steps_ parameter
+ void setTableSteps(double table_steps) nogil except + # wrap-doc:Sets the `table_steps` parameter
+ double getLambdaL(double m) nogil except + # wrap-doc:Returns the mass-parameter lambda (linear fit)
+ # IsotopeDistribution::ContainerType getAveragine(double m, UInt *size) nogil except +
+ Size getGammaTableMaxIndex() nogil except + # wrap-doc:Returns the largest possible index for the pre-sampled gamma table
+ Size getExpTableMaxIndex() nogil except + # wrap-doc:Returns the largest possible index for the pre-sampled exp table
+ float myPow(float a, float b) nogil except + # wrap-doc:Internally used function; uses register shifts for fast computation of the power function
+ UInt getMzPeakCutOffAtMonoPos(double mass, UInt z) nogil except +# TODO
+ UInt getNumPeakCutOff(double mass, UInt z) nogil except +# TODO
+ UInt getNumPeakCutOff(double mz) nogil except +# TODO
diff --git a/src/pyOpenMS/pxds/IsotopeWaveletTransform.pxd b/src/pyOpenMS/pxds/IsotopeWaveletTransform.pxd
index 8b599ce2a82..1f34f135192 100644
--- a/src/pyOpenMS/pxds/IsotopeWaveletTransform.pxd
+++ b/src/pyOpenMS/pxds/IsotopeWaveletTransform.pxd
@@ -17,20 +17,80 @@ cdef extern from "" namespace "OpenMS":
cdef cppclass ItraqConstants "OpenMS::ItraqConstants":
+ # wrap-doc:
+ # Some constants used throughout iTRAQ classes
+ # -----
+ # Constants for iTRAQ experiments and a ChannelInfo structure to store information about a single channel
+
ItraqConstants() nogil except + # compiler
ItraqConstants(ItraqConstants &) nogil except + # compiler
@@ -24,7 +29,28 @@ cdef extern from "" namespace "Op
# double ISOTOPECORRECTIONS_TMT_SIXPLEX()
StringList getIsotopeMatrixAsStringList(int itraq_type, libcpp_vector[Matrix[double] ] & isotope_corrections) nogil except +
+ # wrap-doc:
+ # Convert isotope correction matrix to stringlist
+ # -----
+ # Each line is converted into a string of the format channel:-2Da/-1Da/+1Da/+2Da ; e.g. '114:0/0.3/4/0'
+ # Useful for creating parameters or debug output
+ # -----
+ # :param itraq_type: Which matrix to stringify. Should be of values from enum ITRAQ_TYPES
+ # :param isotope_corrections: Vector of the two matrices (4plex, 8plex)
+
void updateIsotopeMatrixFromStringList(int itraq_type, StringList & channels, libcpp_vector[Matrix[double] ] & isotope_corrections) nogil except +
+ # wrap-doc:
+ # Convert strings to isotope correction matrix rows
+ # -----
+ # Each string of format channel:-2Da/-1Da/+1Da/+2Da ; e.g. '114:0/0.3/4/0'
+ # is parsed and the corresponding channel(row) in the matrix is updated
+ # Not all channels need to be present, missing channels will be left untouched
+ # Useful to update the matrix with user isotope correction values
+ # -----
+ # :param itraq_type: Which matrix to stringify. Should be of values from enum ITRAQ_TYPES
+ # :param channels: New channel isotope values as strings
+ # :param isotope_corrections: Vector of the two matrices (4plex, 8plex)
+
# void initChannelMap(int itraq_type, ChannelMapType & map_) nogil except +
# void updateChannelMap(StringList & active_channels, ChannelMapType & map_) nogil except +
Matrix[ double ] translateIsotopeMatrix(int & itraq_type, libcpp_vector[Matrix[double] ] & isotope_corrections) nogil except +
diff --git a/src/pyOpenMS/pxds/ItraqEightPlexQuantitationMethod.pxd b/src/pyOpenMS/pxds/ItraqEightPlexQuantitationMethod.pxd
index 3fb1bd12295..fa153be4dba 100644
--- a/src/pyOpenMS/pxds/ItraqEightPlexQuantitationMethod.pxd
+++ b/src/pyOpenMS/pxds/ItraqEightPlexQuantitationMethod.pxd
@@ -6,6 +6,7 @@ cdef extern from "" namespace "OpenMS":
cdef cppclass JavaInfo:
- JavaInfo() nogil except +
+ JavaInfo() nogil except + # wrap-doc:Detect Java and retrieve information
JavaInfo(JavaInfo &) nogil except +
bool canRun(String java_executable) nogil except +
+ # wrap-doc:
+ # Determine if Java is installed and reachable
+ # -----
+ # The call fails if either Java is not installed or if a relative location is given and Java is not on the search PATH
+ # -----
+ # :param java_executable: Path to Java executable. Can be absolute, relative or just a filename
+ # :returns: Returns false if Java executable can not be called; true if Java executable can be executed
diff --git a/src/pyOpenMS/pxds/KDTreeFeatureMaps.pxd b/src/pyOpenMS/pxds/KDTreeFeatureMaps.pxd
index 7b0ca77be2b..b4b6ae00f2b 100644
--- a/src/pyOpenMS/pxds/KDTreeFeatureMaps.pxd
+++ b/src/pyOpenMS/pxds/KDTreeFeatureMaps.pxd
@@ -16,10 +16,10 @@ cdef extern from "" namespace
cdef cppclass KDTreeFeatureMaps(DefaultParamHandler) :
# wrap-inherits:
# DefaultParamHandler
- KDTreeFeatureMaps() nogil except +
+ KDTreeFeatureMaps() nogil except + # wrap-doc:Stores a set of features, together with a 2D tree for fast search
KDTreeFeatureMaps(libcpp_vector[ FeatureMap ] & maps, Param & param) nogil except +
KDTreeFeatureMaps(libcpp_vector[ ConsensusMap ] & maps, Param & param) nogil except +
- void addMaps(libcpp_vector[ FeatureMap ] & maps) nogil except +
+ void addMaps(libcpp_vector[ FeatureMap ] & maps) nogil except + # wrap-doc:Add `maps` and balance kd-tree
void addMaps(libcpp_vector[ ConsensusMap ] & maps) nogil except +
# POINTER # void addFeature(Size mt_map_index, BaseFeature * feature) nogil except +
# POINTER # BaseFeature * feature(Size i) nogil except +
@@ -39,7 +39,7 @@ cdef extern from "" namespace
double mz_tol,
bool mz_ppm,
bool include_features_from_same_map,
- double max_pairwise_log_fc) nogil except +
+ double max_pairwise_log_fc) nogil except + # wrap-doc:Fill `result` with indices of all features compatible (wrt. RT, m/z, map index) to the feature with `index`
void queryRegion(double rt_low, double rt_high, double mz_low, double mz_high, libcpp_vector[ size_t ] & result_indices, Size ignored_map_index) nogil except +
# void applyTransformations(libcpp_vector[ TransformationModelLowess * ] & trafos) nogil except +
diff --git a/src/pyOpenMS/pxds/KroenikFile.pxd b/src/pyOpenMS/pxds/KroenikFile.pxd
index 4bae8d94c5e..966552bbc8d 100644
--- a/src/pyOpenMS/pxds/KroenikFile.pxd
+++ b/src/pyOpenMS/pxds/KroenikFile.pxd
@@ -8,8 +8,29 @@ from Feature cimport *
cdef extern from "" namespace "OpenMS":
cdef cppclass KroenikFile:
+ # wrap-doc:
+ # File adapter for Kroenik (HardKloer sibling) files
+ # -----
+ # The first line is the header and contains the column names:
+ # File, First Scan, Last Scan, Num of Scans, Charge, Monoisotopic Mass, Base Isotope Peak, Best Intensity, Summed Intensity, First RTime, Last RTime, Best RTime, Best Correlation, Modifications
+ # -----
+ # Every subsequent line is a feature
+ # -----
+ # All properties in the file are converted to Feature properties, whereas "First Scan", "Last Scan", "Num of Scans" and "Modifications" are stored as
+ # metavalues with the following names "FirstScan", "LastScan", "NumOfScans" and "AveragineModifications"
+ # -----
+ # The width in m/z of the overall convex hull of each feature is set to 3 Th in lack of a value provided by the Kroenik file
KroenikFile() nogil except +
- void store(String filename, MSSpectrum & spectrum) nogil except +
+ void store(String filename, MSSpectrum & spectrum) nogil except + # wrap-doc:Stores a MSExperiment into a Kroenik file
void load(String filename, FeatureMap & feature_map) nogil except +
+ # wrap-doc:
+ # Loads a Kroenik file into a featureXML
+ # -----
+ # The content of the file is stored in `features`
+ # -----
+ # :raises:
+ # Exception: FileNotFound is thrown if the file could not be opened
+ # :raises:
+ # Exception: ParseError is thrown if an error occurs during parsing
diff --git a/src/pyOpenMS/pxds/LabeledPairFinder.pxd b/src/pyOpenMS/pxds/LabeledPairFinder.pxd
index 1c5f3c39f7f..2e4f19aa6d8 100644
--- a/src/pyOpenMS/pxds/LabeledPairFinder.pxd
+++ b/src/pyOpenMS/pxds/LabeledPairFinder.pxd
@@ -5,11 +5,16 @@ from BaseGroupFinder cimport *
cdef extern from "" namespace "OpenMS":
cdef cppclass LabeledPairFinder(BaseGroupFinder) :
+ # wrap-doc:
+ # The LabeledPairFinder allows the matching of labeled features (features with a fixed distance)
+ # -----
+ # Finds feature pairs that have a defined distance in RT and m/z in the same map
+
# wrap-inherits:
# BaseGroupFinder
LabeledPairFinder() nogil except +
# private
LabeledPairFinder(LabeledPairFinder &) nogil except + # wrap-ignore
- void run(libcpp_vector[ ConsensusMap ] & input_maps, ConsensusMap & result_map) nogil except +
+ void run(libcpp_vector[ ConsensusMap ] & input_maps, ConsensusMap & result_map) nogil except + # wrap-doc:Run the LabeledPairFinder algorithm
# POINTER # BaseGroupFinder * create() nogil except +
- String getProductName() nogil except +
+ String getProductName() nogil except + # wrap-doc:Returns the name of this module
diff --git a/src/pyOpenMS/pxds/LevMarqFitter1D.pxd b/src/pyOpenMS/pxds/LevMarqFitter1D.pxd
index 2ff73e9fa37..7dcb59f6e4a 100644
--- a/src/pyOpenMS/pxds/LevMarqFitter1D.pxd
+++ b/src/pyOpenMS/pxds/LevMarqFitter1D.pxd
@@ -5,5 +5,5 @@ cdef extern from "" name
cdef cppclass LevMarqFitter1D(Fitter1D):
# wrap-ignore
# no-pxd-import
- LevMarqFitter1D() nogil except +
+ LevMarqFitter1D() nogil except + # wrap-doc:Abstract class for 1D-model fitter using Levenberg-Marquardt algorithm for parameter optimization
LevMarqFitter1D(LevMarqFitter1D &) nogil except +
diff --git a/src/pyOpenMS/pxds/LibSVMEncoder.pxd b/src/pyOpenMS/pxds/LibSVMEncoder.pxd
index 9ca3da915d1..e62916eedcb 100644
--- a/src/pyOpenMS/pxds/LibSVMEncoder.pxd
+++ b/src/pyOpenMS/pxds/LibSVMEncoder.pxd
@@ -6,6 +6,13 @@ from SVMWrapper cimport *
cdef extern from "" namespace "OpenMS":
cdef cppclass LibSVMEncoder "OpenMS::LibSVMEncoder":
+ # wrap-doc:
+ # Serves for encoding sequences into feature vectors
+ # -----
+ # The class can be used to construct composition vectors for
+ # sequences. Additionally the vectors can be encoded into
+ # the libsvm format
+
LibSVMEncoder() nogil except +
LibSVMEncoder(LibSVMEncoder &) nogil except + # compiler
diff --git a/src/pyOpenMS/pxds/LinearInterpolation.pxd b/src/pyOpenMS/pxds/LinearInterpolation.pxd
index 84d906674db..fc495f17b98 100644
--- a/src/pyOpenMS/pxds/LinearInterpolation.pxd
+++ b/src/pyOpenMS/pxds/LinearInterpolation.pxd
@@ -5,28 +5,48 @@ from Types cimport *
cdef extern from "" namespace "OpenMS::Math":
cdef cppclass LinearInterpolation[KeyType,ValueType]:
+ # wrap-doc:
+ # Provides access to linearly interpolated values (and
+ # derivatives) from discrete data points. Values beyond the given range
+ # of data points are implicitly taken as zero.
+ # -----
+ # The input is just a vector of values ("Data"). These are interpreted
+ # as the y-coordinates at the x-coordinate positions 0,...,data_.size-1.
+ # -----
+ # The interpolated data can also be scaled and shifted in
+ # the x-dimension by an affine mapping. That is, we have "inside" and
+ # "outside" x-coordinates. The affine mapping can be specified in two
+ # ways:
+ # - using setScale() and setOffset(),
+ # - using setMapping()
+ # -----
+ # By default the identity mapping (scale=1, offset=0) is used.
+ # -----
+ # Using the value() and derivative() methods you can sample linearly
+ # interpolated values for a given x-coordinate position of the data and
+ # the derivative of the data.
+
# wrap-instances:
# LinearInterpolation := LinearInterpolation[double, double]
LinearInterpolation() nogil except +
LinearInterpolation(LinearInterpolation &) nogil except +
- ValueType value(KeyType arg_pos) nogil except +
- void addValue(KeyType arg_pos, ValueType arg_value) nogil except +
- ValueType derivative(KeyType arg_pos) nogil except +
+ ValueType value(KeyType arg_pos) nogil except + # wrap-doc:Returns the interpolated value
+ void addValue(KeyType arg_pos, ValueType arg_value) nogil except + # wrap-doc:Performs linear resampling. The `arg_value` is split up and added to the data points around `arg_pos`
+ ValueType derivative(KeyType arg_pos) nogil except + # wrap-doc:Returns the interpolated derivative
- libcpp_vector[ValueType] getData() nogil except +
- void setData(libcpp_vector[ValueType] & data) nogil except +
- bool empty() nogil except +
- KeyType key2index(KeyType pos) nogil except +
- KeyType index2key(KeyType pos) nogil except +
- KeyType getScale() nogil except +
- void setScale(KeyType & scale) nogil except +
- KeyType getOffset() nogil except +
- void setOffset(KeyType & offset) nogil except +
- void setMapping(KeyType & scale, KeyType & inside, KeyType & outside) nogil except +
- void setMapping(KeyType & inside_low, KeyType & outside_low, KeyType & inside_high, KeyType & outside_high) nogil except +
- KeyType getInsideReferencePoint() nogil except +
+ libcpp_vector[ValueType] getData() nogil except + # wrap-doc:Returns the internal random access container from which interpolated values are being sampled
+ void setData(libcpp_vector[ValueType] & data) nogil except + # wrap-doc:Assigns data to the internal random access container from which interpolated values are being sampled
+ bool empty() nogil except + # wrap-doc:Returns `true` if getData() is empty
+ KeyType key2index(KeyType pos) nogil except + # wrap-doc:The transformation from "outside" to "inside" coordinates
+ KeyType index2key(KeyType pos) nogil except + # wrap-doc:The transformation from "inside" to "outside" coordinates
+ KeyType getScale() nogil except + # wrap-doc:"Scale" is the difference (in "outside" units) between consecutive entries in "Data"
+ void setScale(KeyType & scale) nogil except + # wrap-doc:"Scale" is the difference (in "outside" units) between consecutive entries in "Data"
+ KeyType getOffset() nogil except + # wrap-doc:"Offset" is the point (in "outside" units) which corresponds to "Data[0]"
+ void setOffset(KeyType & offset) nogil except + # wrap-doc:"Offset" is the point (in "outside" units) which corresponds to "Data[0]"
+ void setMapping(KeyType & scale, KeyType & inside, KeyType & outside) nogil except +# TODO
+ void setMapping(KeyType & inside_low, KeyType & outside_low, KeyType & inside_high, KeyType & outside_high) nogil except +# TODO
+ KeyType getInsideReferencePoint() nogil except +
KeyType getOutsideReferencePoint() nogil except +
KeyType supportMin() nogil except +
KeyType supportMax() nogil except +
LinearInterpolation(KeyType scale, KeyType offset) nogil except +
-
diff --git a/src/pyOpenMS/pxds/LinearResampler.pxd b/src/pyOpenMS/pxds/LinearResampler.pxd
index 27f8a4b201a..78ef4e61ec5 100644
--- a/src/pyOpenMS/pxds/LinearResampler.pxd
+++ b/src/pyOpenMS/pxds/LinearResampler.pxd
@@ -15,6 +15,5 @@ cdef extern from "" namespace "
LinearResampler() nogil except +
LinearResampler(LinearResampler &) nogil except + # compiler
- void raster(MSSpectrum & input) nogil except +
- void rasterExperiment(MSExperiment & input) nogil except +
-
+ void raster(MSSpectrum & input) nogil except + # wrap-doc:Applies the resampling algorithm to an MSSpectrum
+ void rasterExperiment(MSExperiment & input) nogil except + # wrap-doc:Resamples the data in an MSExperiment
diff --git a/src/pyOpenMS/pxds/LocalLinearMap.pxd b/src/pyOpenMS/pxds/LocalLinearMap.pxd
index 53b6dc6206f..ef9872c8be8 100644
--- a/src/pyOpenMS/pxds/LocalLinearMap.pxd
+++ b/src/pyOpenMS/pxds/LocalLinearMap.pxd
@@ -5,16 +5,31 @@ from Matrix cimport *
cdef extern from "" namespace "OpenMS":
cdef cppclass LocalLinearMap "OpenMS::LocalLinearMap":
+ # wrap-doc:
+ # Trained Local Linear Map (LLM) model for peak intensity prediction
+ # -----
+ # This class offers a model for predictions of peptide peak heights
+ # (referred to as intensities) by a Local Linear Map (LLM) model and
+ # is the basis of PeakIntensityPredictor
+ # -----
+ # A general introduction to the Peak Intensity Predictor (PIP)
+ # can be found in the PIP Tutorial
+ # -----
+ # The model trained needs two files for storing the position of the
+ # codebook vectors and the linear mappings (codebooks.data, linearMapping.data)
+ # This is the default model used by PeakIntensityPredictor
+
LocalLinearMap() nogil except +
# private
LocalLinearMap(LocalLinearMap &) nogil except + # wrap-ignore
- LLMParam getLLMParam() nogil except +
- Matrix[ double ] getCodebooks() nogil except +
- Matrix[ double ] getMatrixA() nogil except +
- libcpp_vector[ double ] getVectorWout() nogil except +
+ LLMParam getLLMParam() nogil except + # wrap-doc:Return parameters of the LocalLinearMap model
+ Matrix[ double ] getCodebooks() nogil except + # wrap-doc:Return position of the codebook vectors (18-dim)
+ Matrix[ double ] getMatrixA() nogil except + # wrap-doc:Return linear mappings of the codebooks
+ libcpp_vector[ double ] getVectorWout() nogil except + # wrap-doc:Return linear bias
+
# TODO STL attributes unsigned int
# Matrix[ UInt ] getCord() nogil except +
- void normalizeVector(libcpp_vector[ double ] & aaIndexVariables) nogil except +
+ void normalizeVector(libcpp_vector[ double ] & aaIndexVariables) nogil except + # wrap-doc:Calculate and return normalized amino acid index variables from string representation of peptide
# libcpp_vector[ double ] neigh(Matrix[ unsigned int ] & cord, Size win, double radius) nogil except +
@@ -26,4 +41,3 @@ cdef extern from "" namespace "OpenMS::Loc
UInt xdim
UInt ydim
double radius
-