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Xrd modification (#274)
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* Including scattering vector components perpendicular and parallel to the surface of the sample those are mainly used for RSM diffraction technique.

---------

Co-authored-by: Florian Dobener <[email protected]>
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@RubelMozumder @domna
RubelMozumder and domna authored Jul 26, 2024
1 parent 3503580 commit f75a298
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75 changes: 58 additions & 17 deletions contributed_definitions/NXxrd_pan.nxdl.xml
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Original file line number Diff line number Diff line change
Expand Up @@ -23,7 +23,7 @@
-->
<definition xmlns="http://definition.nexusformat.org/nxdl/3.1" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" category="application" type="group" name="NXxrd_pan" extends="NXxrd" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd">
<doc>
NXxrd_pan is a specialisation of NXxrd with extra properties
NXxrd_pan is a specialisation of NXxrd with extra properties
for the PANalytical XRD data format.
</doc>
<group type="NXentry">
Expand Down Expand Up @@ -209,9 +209,10 @@ defracted_beam(NXbeam):-->
</doc>
</field>
</group>
<group name="two_theta_plot" type="NXdata">
<group name="experiment_result" type="NXdata">
<doc>
Desired plot would be two_theta vs intensity.
All experiment results data such as scattering angle (2theta),
intensity, incident angle, scattering vector, etc will be stored here.
</doc>
<field name="intensity" type="NX_FLOAT">
<doc>
Expand All @@ -221,51 +222,91 @@ defracted_beam(NXbeam):-->
<dim index="1" value="nDet"/>
</dimensions>
</field>
<field name="two_theta" type="NX_FLOAT">
<field name="two_theta" type="NX_FLOAT" units="NX_ANGLE">
<doc>
Axis scale represeting the 2-theta range of the difractogram.
Two-theta (scattering angle) of the diffractogram.
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
</dimensions>
</field>
<field name="omega" type="NX_FLOAT" optional="true">
<field name="omega" type="NX_FLOAT" optional="true" units="NX_ANGLE">
<doc>
The omega range of the difractogram.
Incident angle of the diffractogram.
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
</dimensions>
</field>
<field name="phi" type="NX_FLOAT" optional="true">
<field name="phi" type="NX_FLOAT" optional="true" units="NX_ANGLE">
<doc>
The phi range of the difractogram
The phi range of the diffractogram.
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
</dimensions>
</field>
<field name="chi" type="NX_FLOAT" optional="true">
<field name="chi" type="NX_FLOAT" optional="true" units="NX_ANGLE">
<doc>
The chi range of the difractogram
The chi range of the diffractogram
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
</dimensions>
</field>
<field name="q_parallel" type="NX_FLOAT" optional="true" units="NX_ANY">
<doc>
The scattering vector component, which is parallel to the sample surface.
</doc>
</field>
<field name="q_perpendicular" type="NX_FLOAT" optional="true" units="NX_ANY">
<doc>
The scattering vector component, which is perpendicular to the sample surface.
</doc>
</field>
<field name="q_norm" type="NX_FLOAT" optional="true" units="NX_ANY">
<doc>
The norm value of the scattering vector, q. The scattering vector is defined as a
difference between the incident and scattered wave vectors.
For details: https://en.wikipedia.org/wiki/Powder_diffraction
and https://theory.labster.com/scattering-vector/
</doc>
</field>
</group>
<group name="q_plot" type="NXdata" optional="true">
<group name="q_data" type="NXdata" optional="true">
<doc>
Desired plot would be q_vector vs intensity.
The desired view for scattering vectors.
</doc>
<field name="q" type="NX_FLOAT">
<field name="q" type="NX_FLOAT" optional="true">
<doc>
Axis scale representing wavevector for scatter energy.
This concept corresponds to the norm value of the scattering vector(q).
The concept is the same as 'q_norm' of 'experiment_result'
and should be linked to /entry[ENTRY]/experiment_result/q_norm.
</doc>
</field>
<field name="intensity" type="NX_FLOAT">
<field name="intensity" type="NX_FLOAT" optional="true">
<doc>
Number of scattered electrons per unit time.
Number of scattered electrons per unit time at each scattering vector (q) value.
The concept is the same as the 'intensity' of experiment_result
and should be linked to /entry[ENTRY]/experiment_result/intensity.
</doc>
</field>
<field name="q_parallel" type="NX_FLOAT" optional="true">
<doc>
The scattering vector (q) component, which is parallel to the sample surface.
This component is used in the Reciprocal Space Mapping (RSM) technique of
X-ray diffraction method.

The concept is the same as 'q_parallel' of experiment_result,
and should be linked to /entry[ENTRY]/experiment_result/q_parallel.
</doc>
</field>
<field name="q_perpendicular" type="NX_FLOAT" optional="true">
<doc>
The scattering vector component, which is perpendicular to the sample surface.

The concept is the same as 'q_perpendicular' of experiment_result,
and should be linked to /entry[ENTRY]/experiment_result/q_perpendicular.
</doc>
</field>
</group>
Expand Down
142 changes: 114 additions & 28 deletions contributed_definitions/nyaml/NXxrd_pan.yaml
View file
Original file line number Diff line number Diff line change
Expand Up @@ -136,52 +136,97 @@ NXxrd_pan(NXxrd):
unit: NX_TIME
doc: |
Total time of count.
two_theta_plot(NXdata):
experiment_result(NXdata):
doc: |
Desired plot would be two_theta vs intensity.
All experiment results data such as scattering angle (2theta),
intensity, incident angle, scattering vector, etc will be stored here.
intensity(NX_FLOAT):
doc: |
Number of scattered electrons per unit time.
dimensions:
rank: 1
dim: (nDet,)
two_theta(NX_FLOAT):
unit: NX_ANGLE
doc: |
Axis scale represeting the 2-theta range of the difractogram.
Two-theta (scattering angle) of the diffractogram.
dimensions:
rank: 1
dim: (nDet,)
omega(NX_FLOAT):
exists: optional
unit: NX_ANGLE
doc: |
The omega range of the difractogram.
Incident angle of the diffractogram.
dimensions:
rank: 1
dim: (nDet,)
phi(NX_FLOAT):
exists: optional
unit: NX_ANGLE
doc: |
The phi range of the difractogram
The phi range of the diffractogram.
dimensions:
rank: 1
dim: (nDet,)
chi(NX_FLOAT):
exists: optional
unit: NX_ANGLE
doc: |
The chi range of the difractogram
The chi range of the diffractogram
dimensions:
rank: 1
dim: (nDet,)
q_plot(NXdata):
q_parallel(NX_FLOAT):
exists: optional
unit: NX_ANY
doc: |
The scattering vector component, which is parallel to the sample surface.
q_perpendicular(NX_FLOAT):
exists: optional
unit: NX_ANY
doc: |
The scattering vector component, which is perpendicular to the sample surface.
q_norm(NX_FLOAT):
exists: optional
unit: NX_ANY
doc: |
The norm value of the scattering vector, q. The scattering vector is defined as a
difference between the incident and scattered wave vectors.
For details: https://en.wikipedia.org/wiki/Powder_diffraction
and https://theory.labster.com/scattering-vector/
q_data(NXdata):
exists: optional
doc: |
Desired plot would be q_vector vs intensity.
The desired view for scattering vectors.
q(NX_FLOAT):
exists: optional
doc: |
Axis scale representing wavevector for scatter energy.
This concept corresponds to the norm value of the scattering vector(q).
The concept is the same as 'q_norm' of 'experiment_result'
and should be linked to /entry[ENTRY]/experiment_result/q_norm.
intensity(NX_FLOAT):
exists: optional
doc: |
Number of scattered electrons per unit time.
Number of scattered electrons per unit time at each scattering vector (q) value.
The concept is the same as the 'intensity' of experiment_result
and should be linked to /entry[ENTRY]/experiment_result/intensity.
q_parallel(NX_FLOAT):
exists: optional
doc: |
The scattering vector (q) component, which is parallel to the sample surface.
This component is used in the Reciprocal Space Mapping (RSM) technique of
X-ray diffraction method.
The concept is the same as 'q_parallel' of experiment_result,
and should be linked to /entry[ENTRY]/experiment_result/q_parallel.
q_perpendicular(NX_FLOAT):
exists: optional
doc: |
The scattering vector component, which is perpendicular to the sample surface.
The concept is the same as 'q_perpendicular' of experiment_result,
and should be linked to /entry[ENTRY]/experiment_result/q_perpendicular.
(NXsample):
exists: optional
doc: |
Expand All @@ -198,7 +243,7 @@ NXxrd_pan(NXxrd):
assumed name or given name.
# ++++++++++++++++++++++++++++++++++ SHA HASH ++++++++++++++++++++++++++++++++++
# 26a7372651ba3ec8be938e09c1b54c9af5c6d031dc2cca78a9f4a39d3231f7ea
# ea24fb9f19ac04432bece15f366c44f2c370632bdcbea76b916920013d4e6c11
# <?xml version='1.0' encoding='UTF-8'?>
# <?xml-stylesheet type="text/xsl" href="nxdlformat.xsl"?>
# <!--
Expand All @@ -224,7 +269,7 @@ NXxrd_pan(NXxrd):
# -->
# <definition xmlns="http://definition.nexusformat.org/nxdl/3.1" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" category="application" type="group" name="NXxrd_pan" extends="NXxrd" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd">
# <doc>
# NXxrd_pan is a specialisation of NXxrd with extra properties
# NXxrd_pan is a specialisation of NXxrd with extra properties
# for the PANalytical XRD data format.
# </doc>
# <group type="NXentry">
Expand Down Expand Up @@ -410,9 +455,10 @@ NXxrd_pan(NXxrd):
# </doc>
# </field>
# </group>
# <group name="two_theta_plot" type="NXdata">
# <group name="experiment_result" type="NXdata">
# <doc>
# Desired plot would be two_theta vs intensity.
# All experiment results data such as scattering angle (2theta),
# intensity, incident angle, scattering vector, etc will be stored here.
# </doc>
# <field name="intensity" type="NX_FLOAT">
# <doc>
Expand All @@ -422,51 +468,91 @@ NXxrd_pan(NXxrd):
# <dim index="1" value="nDet"/>
# </dimensions>
# </field>
# <field name="two_theta" type="NX_FLOAT">
# <field name="two_theta" type="NX_FLOAT" units="NX_ANGLE">
# <doc>
# Axis scale represeting the 2-theta range of the difractogram.
# Two-theta (scattering angle) of the diffractogram.
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# </dimensions>
# </field>
# <field name="omega" type="NX_FLOAT" optional="true">
# <field name="omega" type="NX_FLOAT" optional="true" units="NX_ANGLE">
# <doc>
# The omega range of the difractogram.
# Incident angle of the diffractogram.
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# </dimensions>
# </field>
# <field name="phi" type="NX_FLOAT" optional="true">
# <field name="phi" type="NX_FLOAT" optional="true" units="NX_ANGLE">
# <doc>
# The phi range of the difractogram
# The phi range of the diffractogram.
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# </dimensions>
# </field>
# <field name="chi" type="NX_FLOAT" optional="true">
# <field name="chi" type="NX_FLOAT" optional="true" units="NX_ANGLE">
# <doc>
# The chi range of the difractogram
# The chi range of the diffractogram
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# </dimensions>
# </field>
# <field name="q_parallel" type="NX_FLOAT" optional="true" units="NX_ANY">
# <doc>
# The scattering vector component, which is parallel to the sample surface.
# </doc>
# </field>
# <field name="q_perpendicular" type="NX_FLOAT" optional="true" units="NX_ANY">
# <doc>
# The scattering vector component, which is perpendicular to the sample surface.
# </doc>
# </field>
# <field name="q_norm" type="NX_FLOAT" optional="true" units="NX_ANY">
# <doc>
# The norm value of the scattering vector, q. The scattering vector is defined as a
# difference between the incident and scattered wave vectors.
# For details: https://en.wikipedia.org/wiki/Powder_diffraction
# and https://theory.labster.com/scattering-vector/
# </doc>
# </field>
# </group>
# <group name="q_plot" type="NXdata" optional="true">
# <group name="q_data" type="NXdata" optional="true">
# <doc>
# Desired plot would be q_vector vs intensity.
# The desired view for scattering vectors.
# </doc>
# <field name="q" type="NX_FLOAT">
# <field name="q" type="NX_FLOAT" optional="true">
# <doc>
# Axis scale representing wavevector for scatter energy.
# This concept corresponds to the norm value of the scattering vector(q).
# The concept is the same as 'q_norm' of 'experiment_result'
# and should be linked to /entry[ENTRY]/experiment_result/q_norm.
# </doc>
# </field>
# <field name="intensity" type="NX_FLOAT">
# <field name="intensity" type="NX_FLOAT" optional="true">
# <doc>
# Number of scattered electrons per unit time.
# Number of scattered electrons per unit time at each scattering vector (q) value.
# The concept is the same as the 'intensity' of experiment_result
# and should be linked to /entry[ENTRY]/experiment_result/intensity.
# </doc>
# </field>
# <field name="q_parallel" type="NX_FLOAT" optional="true">
# <doc>
# The scattering vector (q) component, which is parallel to the sample surface.
# This component is used in the Reciprocal Space Mapping (RSM) technique of
# X-ray diffraction method.
#
# The concept is the same as 'q_parallel' of experiment_result,
# and should be linked to /entry[ENTRY]/experiment_result/q_parallel.
# </doc>
# </field>
# <field name="q_perpendicular" type="NX_FLOAT" optional="true">
# <doc>
# The scattering vector component, which is perpendicular to the sample surface.
#
# The concept is the same as 'q_perpendicular' of experiment_result,
# and should be linked to /entry[ENTRY]/experiment_result/q_perpendicular.
# </doc>
# </field>
# </group>
Expand Down

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