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atomprobe-tcatomprobe-tc
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Fixes relevant for the paper with AMAG and integration into NOMAD
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‎contributed_definitions/NXmicrostructure_score_config.nxdl.xml‎

Lines changed: 9 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -82,7 +82,7 @@
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<item value="NXmicrostructure_score_config"/>
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</enumeration>
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</field>
85-
<field name="identifier_simulation" type="NX_UINT">
85+
<field name="identifier_simulation" type="NX_UINT" recommended="true">
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<doc>
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An alias to refer to this simulation.
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</doc>
@@ -200,8 +200,10 @@ SecondOrderThermalExpCoeff-->
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<item value="damask"/>
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</enumeration>
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</field>
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<field name="extent" type="NX_FLOAT" units="NX_LENGTH">
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<!--an example why a conditional exists statement is necessary to add in NeXus-->
203+
<!--extent and diameter are required when model is poisson_voronoi and ebsd
204+
but such conditional requirements can currently not be expressed in NeXus
205+
one would need to make one group per model!-->
206+
<field name="extent" type="NX_FLOAT" recommended="true" units="NX_LENGTH">
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<doc>
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Extent of each deformed grain in voxel along the
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x, y, and z direction when model is cuboidal.
@@ -210,7 +212,7 @@ SecondOrderThermalExpCoeff-->
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<dim index="1" value="3"/>
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</dimensions>
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</field>
213-
<field name="diameter" type="NX_FLOAT" units="NX_LENGTH">
215+
<field name="diameter" type="NX_FLOAT" recommended="true" units="NX_LENGTH">
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<doc>
215217
Average spherical diameter when model is poisson_voronoi.
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</doc>
@@ -415,7 +417,7 @@ unit: NX_ANGLE-->
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Parameter of the Rollett-Holm migration model.
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</doc>
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<!--For rollett_holm :math:`m(\Theta) = m_0 \cdot (1 - c_1 * exp(-c_2 \cdot \frac{\Theta}{15}^{c_3}))`.-->
418-
<field name="pre_factor" type="NX_FLOAT" units="NX_ANY">
420+
<field name="m_null" type="NX_FLOAT" units="NX_ANY">
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<doc>
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Pre-exponential factor for the fastest grain boundary in the system.
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</doc>
@@ -470,8 +472,8 @@ unit: NX_ANGLE-->
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<item value="zener_smith"/>
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</enumeration>
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</field>
473-
<group name="zener_smith" type="NXparameters">
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<!--required when model is zener_smith-->
475+
<!--required when model is zener_smith-->
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<group name="zener_smith" type="NXparameters" optional="true">
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<doc>
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Parameter of the Zener-Smith drag model when model is zener_smith.
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</doc>

‎contributed_definitions/nyaml/NXmicrostructure_score_config.yaml‎

Lines changed: 21 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -30,6 +30,7 @@ NXmicrostructure_score_config(NXobject):
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definition(NX_CHAR):
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enumeration: [NXmicrostructure_score_config]
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identifier_simulation(NX_UINT):
33+
exists: recommended
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doc: |
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An alias to refer to this simulation.
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description(NX_CHAR):
@@ -119,17 +120,21 @@ NXmicrostructure_score_config(NXobject):
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* ebsd, a microstructure synthesized based on a simulated or a measured EBSD orientation map
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* damask, the result of a simulation from `DAMASK <https://damask-multiphysics.org>`_.
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enumeration: [cuboidal, poisson_voronoi, ebsd, damask]
123+
124+
# extent and diameter are required when model is poisson_voronoi and ebsd
125+
# but such conditional requirements can currently not be expressed in NeXus
126+
# one would need to make one group per model!
122127
extent(NX_FLOAT):
128+
exists: recommended
123129
unit: NX_LENGTH
124-
125-
# an example why a conditional exists statement is necessary to add in NeXus
126130
doc: |
127131
Extent of each deformed grain in voxel along the
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x, y, and z direction when model is cuboidal.
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dimensions:
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rank: 1
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dim: (3,)
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diameter(NX_FLOAT):
137+
exists: recommended
133138
unit: NX_LENGTH
134139
doc: |
135140
Average spherical diameter when model is poisson_voronoi.
@@ -291,7 +296,7 @@ NXmicrostructure_score_config(NXobject):
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Parameter of the Rollett-Holm migration model.
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293298
# For rollett_holm :math:`m(\Theta) = m_0 \cdot (1 - c_1 * exp(-c_2 \cdot \frac{\Theta}{15}^{c_3}))`.
294-
pre_factor(NX_FLOAT):
299+
m_null(NX_FLOAT):
295300
unit: NX_ANY
296301
doc: |
297302
Pre-exponential factor for the fastest grain boundary in the system.
@@ -327,9 +332,10 @@ NXmicrostructure_score_config(NXobject):
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doc: |
328333
Which type of drag model.
329334
enumeration: [none, zener_smith]
335+
336+
# required when model is zener_smith
330337
zener_smith(NXparameters):
331-
332-
# required when model is zener_smith
338+
exists: optional
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doc: |
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Parameter of the Zener-Smith drag model when model is zener_smith.
335341
pre_factor(NX_FLOAT):
@@ -539,7 +545,7 @@ NXmicrostructure_score_config(NXobject):
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during post-processing the results with the solitary unit modeling approach.
540546
541547
# ++++++++++++++++++++++++++++++++++ SHA HASH ++++++++++++++++++++++++++++++++++
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# 57aacf695328ad15a9dce6dd93e560ccf34f9e3e809361d8443caf04d0b66b34
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# 234bce2a534e65d47c0a80959387906a179faf8324188eca2713f5db542d1926
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# <?xml version="1.0" encoding="UTF-8"?>
544550
# <?xml-stylesheet type="text/xsl" href="nxdlformat.xsl"?>
545551
# <!--
@@ -624,7 +630,7 @@ NXmicrostructure_score_config(NXobject):
624630
# <item value="NXmicrostructure_score_config"/>
625631
# </enumeration>
626632
# </field>
627-
# <field name="identifier_simulation" type="NX_UINT">
633+
# <field name="identifier_simulation" type="NX_UINT" recommended="true">
628634
# <doc>
629635
# An alias to refer to this simulation.
630636
# </doc>
@@ -742,8 +748,10 @@ NXmicrostructure_score_config(NXobject):
742748
# <item value="damask"/>
743749
# </enumeration>
744750
# </field>
745-
# <field name="extent" type="NX_FLOAT" units="NX_LENGTH">
746-
# <!--an example why a conditional exists statement is necessary to add in NeXus-->
751+
# <!--extent and diameter are required when model is poisson_voronoi and ebsd
752+
# but such conditional requirements can currently not be expressed in NeXus
753+
# one would need to make one group per model!-->
754+
# <field name="extent" type="NX_FLOAT" recommended="true" units="NX_LENGTH">
747755
# <doc>
748756
# Extent of each deformed grain in voxel along the
749757
# x, y, and z direction when model is cuboidal.
@@ -752,7 +760,7 @@ NXmicrostructure_score_config(NXobject):
752760
# <dim index="1" value="3"/>
753761
# </dimensions>
754762
# </field>
755-
# <field name="diameter" type="NX_FLOAT" units="NX_LENGTH">
763+
# <field name="diameter" type="NX_FLOAT" recommended="true" units="NX_LENGTH">
756764
# <doc>
757765
# Average spherical diameter when model is poisson_voronoi.
758766
# </doc>
@@ -957,7 +965,7 @@ NXmicrostructure_score_config(NXobject):
957965
# Parameter of the Rollett-Holm migration model.
958966
# </doc>
959967
# <!--For rollett_holm :math:`m(\Theta) = m_0 \cdot (1 - c_1 * exp(-c_2 \cdot \frac{\Theta}{15}^{c_3}))`.-->
960-
# <field name="pre_factor" type="NX_FLOAT" units="NX_ANY">
968+
# <field name="m_null" type="NX_FLOAT" units="NX_ANY">
961969
# <doc>
962970
# Pre-exponential factor for the fastest grain boundary in the system.
963971
# </doc>
@@ -1012,8 +1020,8 @@ NXmicrostructure_score_config(NXobject):
10121020
# <item value="zener_smith"/>
10131021
# </enumeration>
10141022
# </field>
1015-
# <group name="zener_smith" type="NXparameters">
1016-
# <!--required when model is zener_smith-->
1023+
# <!--required when model is zener_smith-->
1024+
# <group name="zener_smith" type="NXparameters" optional="true">
10171025
# <doc>
10181026
# Parameter of the Zener-Smith drag model when model is zener_smith.
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# </doc>

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