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Self consistency
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@RubelMozumder
RubelMozumder committed Jul 24, 2024
1 parent b529cd6 commit 0a23f1b
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Showing 2 changed files with 93 additions and 21 deletions.
48 changes: 42 additions & 6 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 @@ -209,7 +209,7 @@ 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.
</doc>
Expand All @@ -219,6 +219,7 @@ defracted_beam(NXbeam):-->
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
<dim index="2" value=""/>
</dimensions>
</field>
<field name="two_theta" type="NX_FLOAT">
Expand All @@ -227,6 +228,7 @@ defracted_beam(NXbeam):-->
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
<dim index="2" value=""/>
</dimensions>
</field>
<field name="omega" type="NX_FLOAT" optional="true">
Expand All @@ -235,14 +237,16 @@ defracted_beam(NXbeam):-->
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
<dim index="2" value=""/>
</dimensions>
</field>
<field name="phi" type="NX_FLOAT" optional="true">
<doc>
The phi range of the difractogram
The phi range of the diffractogram.
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
<dim index="2" value=""/>
</dimensions>
</field>
<field name="chi" type="NX_FLOAT" optional="true">
Expand All @@ -251,21 +255,53 @@ defracted_beam(NXbeam):-->
</doc>
<dimensions rank="1">
<dim index="1" value="nDet"/>
<dim index="2" value=""/>
</dimensions>
</field>
<field name="q_parallel" type="NX_FLOAT">
<doc>
The scattering vector component parallel to the sample surface.
</doc>
</field>
<field name="q_perpendicular" type="NX_FLOAT">
<doc>
The scattering vector component perpendicular to the sample surface.
</doc>
</field>
<field name="q_norm" type="NX_FLOAT">
<doc>
The norm of scattering vector q.
</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.
</doc>
<field name="q" type="NX_FLOAT">
<doc>
Axis scale representing wavevector for scatter energy.
Scattering vector link to the 'q_norm' of experiment_result.
</doc>
</field>
<field name="intensity" type="NX_FLOAT">
<doc>
Number of scattered electrons per unit time.
Number of scattered electrons per unit time at each q value.

Link to the 'intensity' of experiment_result.
</doc>
</field>
<field name="q_parallel" type="NX_FLOAT" optional="true">
<doc>
The scattering vector component parallel to the sample surface.

Link to the 'q_parallel' of experiment_result.
</doc>
</field>
<field name="q_perpendicular" type="NX_FLOAT" optional="true">
<doc>
The scattering vector component perpendicular to the sample surface.

Link to the 'q_perpendicular' of experiment_result.
</doc>
</field>
</group>
Expand Down
66 changes: 51 additions & 15 deletions contributed_definitions/nyaml/NXxrd_pan.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -144,34 +144,34 @@ NXxrd_pan(NXxrd):
Number of scattered electrons per unit time.
dimensions:
rank: 1
dim: (nDet,)
dim: (nDet, )
two_theta(NX_FLOAT):
doc: |
Axis scale represeting the 2-theta range of the difractogram.
dimensions:
rank: 1
dim: (nDet,)
dim: (nDet, )
omega(NX_FLOAT):
exists: optional
doc: |
The omega range of the difractogram.
dimensions:
rank: 1
dim: (nDet,)
dim: (nDet, )
phi(NX_FLOAT):
exists: optional
doc: |
The phi range of the diffractogram.
dimensions:
rank: 1
dim: (nDet,)
dim: (nDet, )
chi(NX_FLOAT):
exists: optional
doc: |
The chi range of the difractogram
dimensions:
rank: 1
dim: (nDet,)
dim: (nDet, )
q_parallel(NX_FLOAT):
doc: |
The scattering vector component parallel to the sample surface.
Expand All @@ -191,19 +191,19 @@ NXxrd_pan(NXxrd):
intensity(NX_FLOAT):
doc: |
Number of scattered electrons per unit time at each q value.
Link to the 'intensity' of experiment_result.
q_parallel(NX_FLOAT):
exists: optional
doc: |
The scattering vector component parallel to the sample surface.
Link to the 'q_parallel' of experiment_result.
Link to the 'q_parallel' of experiment_result.
q_perpendicular(NX_FLOAT):
exists: optional
doc: |
The scattering vector component perpendicular to the sample surface.
Link to the 'q_perpendicular' of experiment_result.
(NXsample):
exists: optional
Expand All @@ -221,7 +221,7 @@ NXxrd_pan(NXxrd):
assumed name or given name.
# ++++++++++++++++++++++++++++++++++ SHA HASH ++++++++++++++++++++++++++++++++++
# 26a7372651ba3ec8be938e09c1b54c9af5c6d031dc2cca78a9f4a39d3231f7ea
# 65dca2debe2927470e97f766afd7e9df192130efc4b365371a01f8f7612d9418
# <?xml version='1.0' encoding='UTF-8'?>
# <?xml-stylesheet type="text/xsl" href="nxdlformat.xsl"?>
# <!--
Expand All @@ -247,7 +247,7 @@ 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 @@ -433,7 +433,7 @@ 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.
# </doc>
Expand All @@ -443,6 +443,7 @@ NXxrd_pan(NXxrd):
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# <dim index="2" value=""/>
# </dimensions>
# </field>
# <field name="two_theta" type="NX_FLOAT">
Expand All @@ -451,6 +452,7 @@ NXxrd_pan(NXxrd):
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# <dim index="2" value=""/>
# </dimensions>
# </field>
# <field name="omega" type="NX_FLOAT" optional="true">
Expand All @@ -459,14 +461,16 @@ NXxrd_pan(NXxrd):
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# <dim index="2" value=""/>
# </dimensions>
# </field>
# <field name="phi" type="NX_FLOAT" optional="true">
# <doc>
# The phi range of the difractogram
# The phi range of the diffractogram.
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# <dim index="2" value=""/>
# </dimensions>
# </field>
# <field name="chi" type="NX_FLOAT" optional="true">
Expand All @@ -475,21 +479,53 @@ NXxrd_pan(NXxrd):
# </doc>
# <dimensions rank="1">
# <dim index="1" value="nDet"/>
# <dim index="2" value=""/>
# </dimensions>
# </field>
# <field name="q_parallel" type="NX_FLOAT">
# <doc>
# The scattering vector component parallel to the sample surface.
# </doc>
# </field>
# <field name="q_perpendicular" type="NX_FLOAT">
# <doc>
# The scattering vector component perpendicular to the sample surface.
# </doc>
# </field>
# <field name="q_norm" type="NX_FLOAT">
# <doc>
# The norm of scattering vector q.
# </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.
# </doc>
# <field name="q" type="NX_FLOAT">
# <doc>
# Axis scale representing wavevector for scatter energy.
# Scattering vector link to the 'q_norm' of experiment_result.
# </doc>
# </field>
# <field name="intensity" type="NX_FLOAT">
# <doc>
# Number of scattered electrons per unit time.
# Number of scattered electrons per unit time at each q value.
#
# Link to the 'intensity' of experiment_result.
# </doc>
# </field>
# <field name="q_parallel" type="NX_FLOAT" optional="true">
# <doc>
# The scattering vector component parallel to the sample surface.
#
# Link to the 'q_parallel' of experiment_result.
# </doc>
# </field>
# <field name="q_perpendicular" type="NX_FLOAT" optional="true">
# <doc>
# The scattering vector component perpendicular to the sample surface.
#
# Link to the 'q_perpendicular' of experiment_result.
# </doc>
# </field>
# </group>
Expand Down

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