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Xrd modification #274

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merged 11 commits into from
Jul 26, 2024
Merged

Xrd modification #274

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8b9252d
Inclusion of perpendicular and parallel componenet of scattering vector.
RubelMozumder Jul 24, 2024
b529cd6
Including exists keyword.
RubelMozumder Jul 24, 2024
0a23f1b
Self consistency
RubelMozumder Jul 24, 2024
b766d12
fix syntax.
RubelMozumder Jul 24, 2024
2948b07
Update for PR modification.
RubelMozumder Jul 25, 2024
065b920
Update contributed_definitions/nyaml/NXxrd_pan.yaml
RubelMozumder Jul 26, 2024
3a10fa4
Update contributed_definitions/nyaml/NXxrd_pan.yaml
RubelMozumder Jul 26, 2024
36053f2
updating PR request.
RubelMozumder Jul 26, 2024
e59dd72
PR modification.
RubelMozumder Jul 26, 2024
aa53078
Ci/Cd
RubelMozumder Jul 26, 2024
bbb0834
CI/Cd
RubelMozumder Jul 26, 2024
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75 changes: 58 additions & 17 deletions contributed_definitions/NXxrd_pan.nxdl.xml
View file
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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
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
Open in desktop
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
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
# 069e71ca043f2fc8384e895ce2dec6a64a66ced676888f3a571db2c08e94d50e
# <?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
# 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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