Source code for ccpn.core.SpectrumHit

# Licence, Reference and Credits
__copyright__ = "Copyright (C) CCPN project ( 2014 - 2021"
__credits__ = ("Ed Brooksbank, Joanna Fox, Victoria A Higman, Luca Mureddu, Eliza Płoskoń",
               "Timothy J Ragan, Brian O Smith, Gary S Thompson & Geerten W Vuister")
__licence__ = ("CCPN licence. See")
__reference__ = ("Skinner, S.P., Fogh, R.H., Boucher, W., Ragan, T.J., Mureddu, L.G., & Vuister, G.W.",
                 "CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis",
                 "J.Biomol.Nmr (2016), 66, 111-124,")
# Last code modification
__modifiedBy__ = "$modifiedBy: Ed Brooksbank $"
__dateModified__ = "$dateModified: 2021-06-25 17:35:47 +0100 (Fri, June 25, 2021) $"
__version__ = "$Revision: 3.0.4 $"
# Created
__author__ = "$Author: CCPN $"
__date__ = "$Date: 2017-04-07 10:28:41 +0000 (Fri, April 07, 2017) $"
# Start of code

import typing

from ccpn.core._implementation.AbstractWrapperObject import AbstractWrapperObject
from ccpn.core.Spectrum import Spectrum
from ccpn.core.PseudoDimension import PseudoDimension
from ccpnmodel.ccpncore.api.ccp.nmr.Nmr import SpectrumHit as ApiSpectrumHit
from ccpn.core.lib import Pid
from ccpn.util import Constants
from ccpn.core.lib.ContextManagers import newObject
from ccpn.util.Logging import getLogger
import numpy as np
from ccpn.util.Common import makeIterableList

[docs]class SpectrumHit(AbstractWrapperObject): """Used in screening and metabolomics implementations to describe a 'hit', i.e. that a Substance has been found to be present (metabolomics) or active (screening) in a given spectrum. The Substance referred to is defined by the SubsanceName attribute, which is part of the ID. For this reason SpectrumHits cannot be renamed.""" # A spectrumHit will provide extra information for screening 1D. These are stored in _ccpnInternal as dataFrame #: Short class name, for PID. shortClassName = 'SH' # Attribute it necessary as subclasses must use superclass className className = 'SpectrumHit' _parentClass = Spectrum #: Name of plural link to instances of class _pluralLinkName = 'spectrumHits' # the attribute name used by current _currentAttributeName = 'spectrumHit' #: List of child classes. _childClasses = [] # Qualified name of matching API class _apiClassQualifiedName = ApiSpectrumHit._metaclass.qualifiedName() # CCPN properties @property def _apiSpectrumHit(self) -> ApiSpectrumHit: """ CCPN SpectrumHit matching SpectrumHit""" return self._wrappedData @property def _key(self) -> str: """object identifier, used for id""" obj = self._wrappedData return Pid.createId(obj.substanceName, obj.sampledDimension, obj.sampledPoint) @property def _localCcpnSortKey(self) -> typing.Tuple: """Local sorting key, in context of parent.""" obj = self._wrappedData return (obj.substanceName, obj.sampledDimension, obj.sampledPoint) @property def _parent(self) -> Spectrum: """Spectrum containing spectrumHit.""" return self._project._data2Obj[self._wrappedData.dataSource] spectrum = _parent @property def substanceName(self) -> str: """Name of hit substance""" return self._wrappedData.substanceName @property def pseudoDimensionNumber(self) -> int: """Dimension number for pseudoDimension (0 if none), if the Hit only refers to one point in a pseudoDimension""" return self._wrappedData.sampledDimension @property def pseudoDimension(self) -> PseudoDimension: """PseudoDimension, if the Hit only refers to one point in a pseudoDimension""" dimensionNumber = self._wrappedData.sampledDimension if dimensionNumber == 0: return None else: return self.spectrum.getPseudoDimension(dimensionNumber) @property def pointNumber(self) -> int: """Point number for pseudoDimension (0 if none), if the Hit only refers to one point in a pseudoDimension""" return self._wrappedData.sampledPoint @property def figureOfMerit(self) -> float: """Figure of merit describing quality of hit, between 0.0 and 1.0 inclusive.""" return self._wrappedData.figureOfMerit @figureOfMerit.setter def figureOfMerit(self, value: float): self._wrappedData.figureOfMerit = value @property def meritCode(self) -> str: """User-defined merit code string describing quality of hit.""" return self._wrappedData.meritCode @meritCode.setter def meritCode(self, value: str): self._wrappedData.meritCode = value @property def normalisedChange(self) -> float: """Normalized size of effect (normally intensity change). in range -1 <= x <= 1. Positive values denote expected changes, while negative values denote changes in the 'wrong' direction, e.g. intensity increase where a decrease was expected.""" return self._wrappedData.normalisedChange @normalisedChange.setter def normalisedChange(self, value: float): self._wrappedData.normalisedChange = value @property def isConfirmed(self) -> typing.Optional[bool]: """True if this Hit is confirmed? True: yes; False; no; None: not determined""" return self._wrappedData.isConfirmed @isConfirmed.setter def isConfirmed(self, value: bool): self._wrappedData.isConfirmed = value @property def concentration(self) -> float: """Concentration determined for the spectrumHit - used for e.g. Metabolomics where concentrations are not known a priori.""" return self._wrappedData.concentration @concentration.setter def concentration(self, value: float): self._wrappedData.concentration = value @property def concentrationError(self) -> float: """Estimated Standard error of SpectrumHit.concentration""" return self._wrappedData.concentrationError @concentrationError.setter def concentrationError(self, value: float): self._wrappedData.concentrationError = value @property def concentrationUnit(self) -> str: """Unit of SpectrumHit.concentration, one of: %s% Constants.concentrationUnits """ result = self._wrappedData.concentrationUnit if result not in Constants.concentrationUnits: self._project._logger.warning( "Unsupported stored value %s for SpectrumHit.concentrationUnit." % result) return result @concentrationUnit.setter def concentrationUnit(self, value: str): if value not in Constants.concentrationUnits: if value is not None: self._project._logger.warning( "Setting unsupported value %s for SpectrumHit.concentrationUnit." % value) self._wrappedData.concentrationUnit = value #========================================================================================= # Implementation functions #========================================================================================= @classmethod def _getAllWrappedData(cls, parent: Spectrum) -> list: """get wrappedData (Nmr.SpectrumHit) for all SpectrumHit children of parent Spectrum""" return parent._wrappedData.sortedSpectrumHits()
#=========================================================================================== # new'Object' and other methods # Call appropriate routines in their respective locations #=========================================================================================== #========================================================================================= # Connections to parents: #========================================================================================= @newObject(SpectrumHit) def _newSpectrumHit(self: Spectrum, substanceName: str, pointNumber: int = 0, pseudoDimensionNumber: int = 0, pseudoDimension: PseudoDimension = None, figureOfMerit: float = None, meritCode: str = None, normalisedChange: float = None, isConfirmed: bool = None, concentration: float = None, concentrationError: float = None, concentrationUnit: str = None, comment: str = None ): """Create new SpectrumHit within Spectrum. See the SpectrumHit class for details. :param substanceName: :param pointNumber: :param pseudoDimensionNumber: :param pseudoDimension: :param figureOfMerit: :param meritCode: :param normalisedChange: :param isConfirmed: :param concentration: :param concentrationError: :param concentrationUnit: :param comment: :return: a new SpectrumHit instance. """ if concentrationUnit not in Constants.concentrationUnits: if concentrationUnit is not None: self._project._logger.warning( "Unsupported value %s for SpectrumHit.concentrationUnit." % concentrationUnit) if pseudoDimension is not None: if not pseudoDimensionNumber: pseudoDimensionNumber = pseudoDimension.dimension elif pseudoDimensionNumber != pseudoDimension.dimension: raise ValueError("pseudoDimension %s incompatible with pseudoDimensionNumber %s" % (pseudoDimensionNumber, pseudoDimension)) apiSpectrumHit = self._apiDataSource.newSpectrumHit(substanceName=substanceName, sampledDimension=pseudoDimensionNumber, sampledPoint=pointNumber, figureOfMerit=figureOfMerit, meritCode=meritCode, normalisedChange=normalisedChange, isConfirmed=isConfirmed, concentration=concentration, concentrationError=concentrationError, concentrationUnit=concentrationUnit, details=comment) result = self._project._data2Obj.get(apiSpectrumHit) if result is None: raise RuntimeError('Unable to generate new SpectrumHit item') return result #EJB 20181203: moved to Spectrum # Spectrum.newSpectrumHit = _newSpectrumHit # del _newSpectrumHit def getter(self: PseudoDimension) -> typing.List[SpectrumHit]: dimensionNumber = self.dimension return list(x for x in self.spectrum.spectrumHits if x.dimensionNumber == dimensionNumber) PseudoDimension.spectrumHits = property(getter, None, None, "SpectrumHits (for screening/metabolomics) that refer to individual points in the PseudoDimension" ) del getter # Additional Notifiers: