3.3.1.44. NXreflections

Status:

base class, extends NXobject

Description:

This is a definition for reflection data from diffraction experiments

Symbols:

n: number of reflections

m: number of experiments

Groups cited:

NXentry

Structure:

(entry): (optional) NXentry

@description: (optional) NX_CHAR

Describes the dataset

definition: (optional) NX_CHAR

NeXus NXDL schema to which this file conforms

Obligatory value: NXreflections

experiments[m]: (optional) NX_CHAR

The experiments from which the reflection data derives

h[n]: (optional) NX_NUMBER

The h component of the miller index

@description: (optional) NX_CHAR

Describes the dataset

k[n]: (optional) NX_NUMBER

The k component of the miller index

@description: (optional) NX_CHAR

Describes the dataset

l[n]: (optional) NX_NUMBER

The l component of the miller index

@description: (optional) NX_CHAR

Describes the dataset

id[n]: (optional) NX_INT

The id of the experiment which resulted in the reflection. If the value is greater than 0, the experiments must link to a multi-experiment NXmx group

@description: (optional) NX_CHAR

Describes the dataset

reflection_id[n]: (optional) NX_INT

The id of the reflection. Multiple partials from the same reflection should all have the same id

@description: (optional) NX_CHAR

Describes the dataset

entering[n]: (optional) NX_BOOLEAN

Is the reflection entering or exiting the Ewald sphere

@description: (optional) NX_CHAR

Describes the dataset

det_module[n]: (optional) NX_INT

The detector module on which the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

flags[n]: (optional) NX_INT

Status flags describing the reflection.

This is a bit mask. The bits in the mask follow the convention used by DIALS, and have the following names:

bit	name
0	predicted
1	observed
2	indexed
3	used_in_refinement
4	strong
5	reference_spot
6	dont_integrate
7	integrated_sum
8	integrated_prf
9	integrated
10	overloaded
11	overlapped
12	overlapped_fg
13	in_powder_ring
14	foreground_includes_bad_pixels
15	background_includes_bad_pixels
16	includes_bad_pixels
17	bad_shoebox
18	bad_spot
19	used_in_modelling
20	centroid_outlier
21	failed_during_background_modelling
22	failed_during_summation
23	failed_during_profile_fitting
24	bad_reference

@description: (optional) NX_CHAR

Describes the dataset

d[n]: (optional) NX_FLOAT

The resolution of the reflection

@description: (optional) NX_CHAR

Describes the dataset

partiality[n]: (optional) NX_FLOAT

The partiality of the reflection. Dividing by this number will inflate the measured intensity to the full reflection equivalent.

@description: (optional) NX_CHAR

Describes the dataset

predicted_frame[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The frame on which the bragg peak of the reflection is predicted

@description: (optional) NX_CHAR

Describes the dataset

predicted_x[n]: (optional) NX_FLOAT {units=NX_LENGTH}

The x position at which the bragg peak of the reflection is predicted

@description: (optional) NX_CHAR

Describes the dataset

predicted_y[n]: (optional) NX_FLOAT {units=NX_LENGTH}

The y position at which the bragg peak of the reflection is predicted

@description: (optional) NX_CHAR

Describes the dataset

predicted_phi[n]: (optional) NX_FLOAT {units=NX_ANGLE}

The phi angle at which the bragg peak of the reflection is predicted

@description: (optional) NX_CHAR

Describes the dataset

predicted_px_x[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The x pixel position at which the bragg peak of the reflection is predicted

@description: (optional) NX_CHAR

Describes the dataset

predicted_px_y[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The y pixel position at which the bragg peak of the reflection is predicted

@description: (optional) NX_CHAR

Describes the dataset

observed_frame[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The estimate of the frame at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_frame_var[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The variance on the estimate of the frame at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_px_x[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The estimate of the pixel x position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_px_x_var[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The variance on the estimate of the pixel x position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_px_y[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The estimate of the pixel y position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_px_y_var[n]: (optional) NX_FLOAT {units=NX_UNITLESS}

The variance on the estimate of the pixel y position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_phi[n]: (optional) NX_FLOAT {units=NX_ANGLE}

The estimate of the phi angle at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_phi_var[n]: (optional) NX_FLOAT {units=NX_ANGLE}

The variance on the estimate of the phi angle at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_x[n]: (optional) NX_FLOAT {units=NX_LENGTH}

The estimate of the x position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_x_var[n]: (optional) NX_FLOAT {units=NX_LENGTH}

The variance on the estimate of the x position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_y[n]: (optional) NX_FLOAT {units=NX_LENGTH}

The estimate of the y position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

observed_y_var[n]: (optional) NX_FLOAT {units=NX_LENGTH}

The variance on the estimate of the y position at which the central impact of the reflection was recorded

@description: (optional) NX_CHAR

Describes the dataset

bounding_box[n, 6]: (optional) NX_INT {units=NX_UNITLESS}

The bounding box around the recorded recorded reflection. Should be an integer array of length 6, where the 6 values are pixel positions or frame numbers, as follows:

index	meaning
0	The lower pixel x position
1	The upper pixel x position
2	The lower pixel y position
3	The upper pixel y position
4	The lower frame number
5	The upper frame number

@description: (optional) NX_CHAR

Describes the dataset

background_mean[n]: (optional) NX_FLOAT

The mean background under the reflection peak

@description: (optional) NX_CHAR

Describes the dataset

int_prf[n]: (optional) NX_FLOAT

The estimate of the reflection intensity by profile fitting

@description: (optional) NX_CHAR

Describes the dataset

int_prf_var[n]: (optional) NX_FLOAT

The variance on the estimate of the reflection intensity by profile fitting

@description: (optional) NX_CHAR

Describes the dataset

int_sum[n]: (optional) NX_FLOAT

The estimate of the reflection intensity by summation

@description: (optional) NX_CHAR

Describes the dataset

int_sum_var[n]: (optional) NX_FLOAT

The variance on the estimate of the reflection intensity by summation

@description: (optional) NX_CHAR

Describes the dataset

lp[n]: (optional) NX_FLOAT

The LP correction factor to be applied to the reflection intensities

@description: (optional) NX_CHAR

Describes the dataset

prf_cc[n]: (optional) NX_FLOAT

The correlation of the reflection profile with the reference profile used in profile fitting

@description: (optional) NX_CHAR

Describes the dataset

overlaps: (optional) NX_INT

An adjacency list specifying the spatial overlaps of reflections. The adjacency list is specified using an array data type where the elements of the array are the indices of the adjacent overlapped reflection

@description: (optional) NX_CHAR

Describes the dataset

polar_angle[n]: (optional) NX_FLOAT {units=NX_ANGLE}

Polar angle of reflection centroid, following the NeXus simple (spherical polar) coordinate system

@description: (optional) NX_CHAR

Describes the dataset

azimuthal_angle[n]: (optional) NX_FLOAT {units=NX_ANGLE}

Azimuthal angle of reflection centroid, following the NeXus simple (spherical polar) coordinate system

NXDL Source:

https://github.com/nexusformat/definitions/blob/master/base_classes/NXreflections.nxdl.xml