Instrument

Instrument.Instrument	Instrument object used to calculated analytic scattering coverage.
Instrument.Instrument.append	Append wedge(s) to instrument.
Instrument.Instrument.plot	Recursive plotting routine.
Instrument.Instrument.initialize	Method to initialize and perform analytical calculations of scattering quantities.
Instrument.Instrument.saveXML	Method for saving current file as XML in fileName.
Instrument.Instrument.generateCAMEAXML	Generate CAMEA XML file to be used as instrument file.
Instrument.Instrument.generateCalibration	Method to generate look-up tables for normalization.
Instrument.convertToHDF	Convert McStas simulation to h5 format.

Instrument Object and Methods

class Instrument.Instrument(position=(0, 0, 0), wedges=[], fileName='', **kwargs)

Instrument object used to calculated analytic scattering coverage. Based on the GeometryConcept object it contains all needed information about the setup used in further calculations.

Kwargs:

• position (float 3d): Position of the instrument always at origin (default (0,0,0))

• wedges (list of wedges or single wedge): Wedge or list of wedges which the instrument consists of (default empty)

• fileName (string): Filename of xml file (ending in xml). To load binary files use self.load(filename).

Raises

- AttributeError –

__init__(position=(0, 0, 0), wedges=[], fileName='', **kwargs)

Instrument object used to calculated analytic scattering coverage. Based on the GeometryConcept object it contains all needed information about the setup used in further calculations.

Kwargs:

• position (float 3d): Position of the instrument always at origin (default (0,0,0))

• wedges (list of wedges or single wedge): Wedge or list of wedges which the instrument consists of (default empty)

• fileName (string): Filename of xml file (ending in xml). To load binary files use self.load(filename).

Raises

- AttributeError –

append(wedge)

Append wedge(s) to instrument.

Args

• wedge (Wedge(s)): Single wedge or list of wedges

generateCAMEAXML(fileName)

Generate CAMEA XML file to be used as instrument file.

Parameters

fileName (-) – Name of file to be saved (required)

generateCalibration(Vanadiumdatafile, A4datafile=False, savelocation='calibration/', tables=['Single', 'PrismaticLowDefinition', 'PrismaticHighDefinition'], plot=False, mask=True, adaptiveBinning=False, ignoreTubes=None, sample='V', sampleMass=None, sampleDebyeWallerFactor=1.0, formulaUnitsPerUnitCell=1.0, sampleIncoherent=5.08)

Method to generate look-up tables for normalization. Saves calibration file(s) as ‘Calibration_Np.calib’, where Np is the number of pixels.

Generates 4 different tables:

• Prismatic High Definition (8 pixels/energy or 64 pixels/detector)

• Prismatic Low Definition (3 pixels/energy or 24 pixels/detector)

• Single (1 pixel/energy or 8 pixels/detector)

• Number (integer)

Parameters

Vanadiumdatafile (-) – String to single data file used for normalization, Vanadium Ei scan (required).

Kwargs:

• A4datafile (string): String to single data file used for normalization, AlO A4 scan (default False).

• savelocation (string): String to save location folder (calibration)

• tables (list): List of needed conversion tables (Default: [‘Single’,’PrismaticLowDefinition’,’PrismaticHighDefinition’], increasing number of pixels).

• plot (boolean): Set to True if pictures of all fit are to be stored in savelocation

• mask (boolean): If True the lower 100 pixels are set to 0

• adaptiveBinning (boolean): If true pixel bins are assigned to give same Gaussian area of intensity for all pixels (default False)

• ignoreTubes (list of ints): List containing tubes to be ignored in fitting (default [])

• sample (string): Chemical composition of sample used for normalization (default ‘V’)

• sampleMass (float): Mass of normalization sample (default None)

• sampleDebyeWallerFactor (float): Correction of normalization data with Debye-Waller factor (default 1.0)

• formulaUnitsPerUnitCell (float): Numer of formal units in normalization sample per unit cell (default 1.0)

• sampleIncoherent (float): Incoherent strength of sample (default 5.08)

Warning

At the moment, the active detector area is defined by NumberOfSigmas (currently 3) times the Gaussian width of Vanadium peaks.

When a sample mass is provided, the normalization tables are per default rescaled with Vanadium unless default parameters are overwritten.

initialize()

Method to initialize and perform analytical calculations of scattering quantities. Initializes:

• A4: Matrix holding pixel A4. Shape (len(Wedges),len(detectors),pixels)

• Ef: Matrix holding pixel Ef. Shape (len(Wedges),len(detectors),pixels)

plot(ax)

Recursive plotting routine.

saveXML(fileName)

Method for saving current file as XML in fileName.

Instrument.convertToHDF(fileName, title, sample, fname, CalibrationFile=None, pixels=1024, cell=[5, 5, 5, 90, 90, 90], factor=10000, detectors=104, ub=None, plane_vector_1=None, plane_vector_2=None, plane_normal=None, rotation_angle_zero=0.0, polar_angle_offset=0.0)

Convert McStas simulation to h5 format.

Parameters

• fileName (-) – File name of created file (‘hdf’)

• title (-) – Title of HdF file

• sample (-) – Name of sample

• fname (-) – Location folder of McStas Data (must end with ‘/’ in linux/mac)

Kwargs:

• CalibrationFile (str or list of str): Location of calibration file(s) wanted in HdF file (default None)

• pixels (int): Number of pixels on detectors (default 1024)

• cell (list): Cell parameters passed into the hdf file (default [5,5,5,90,90,90])

• factor (float): Overall scale factor for intensity