[WIP] XAS detection modes as base classes

applications/NXxas_new.nxdl.xml

@@ -0,0 +1,170 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<?xml-stylesheet type="text/xsl" href="nxdlformat.xsl" ?>
+<!--
+# NeXus - Neutron and X-ray Common Data Format
+# 
+# Copyright (C) 2008-2022 NeXus International Advisory Committee (NIAC)
+# 
+# This library is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public
+# License as published by the Free Software Foundation; either
+# version 3 of the License, or (at your option) any later version.
+#
+# This library is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this library; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
+#
+# For further information, see http://www.nexusformat.org
+-->
+<definition name="NXxas_new" extends="NXobject" type="group" category="application"
+    xmlns="http://definition.nexusformat.org/nxdl/3.1"
+    xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd ">
+    <symbols>
+        <doc>
+		    The symbol(s) listed here will be used below to coordinate datasets with the same shape.
+        </doc>
+        <symbol name="nEnergy">
+            <doc>Number of energy data points</doc>
+        </symbol>
+        <symbol name="nTransitions">
+            <doc>Number of electronic transitions</doc>
+        </symbol>
+    </symbols>
+    <doc>
+      This is an application definition for X-ray absorption spectroscopy. 
+    </doc>
+    <group type="NXentry">
+        <field name="definition">
+            <doc> Official NeXus NXDL schema to which this file conforms. TODO: replace NXxas </doc>
+            <enumeration>
+                <item value="NXxas_new"></item>
+            </enumeration>
+        </field>
+        <choice name="mode">
+            <group type="NXtrans">
+                <doc>Transmission</doc>
+            </group>
+            <group type="NXtfy">
+                <doc>Total fluorescence yield (TFY)</doc>
+            </group>
+            <group type="NXpfy">
+                <doc>Partial fluorescence yield (PFY)</doc>
+            </group>
+        </choice>
+        <group type="NXelement" name="element">
+            <doc>Excited element</doc>
+        </group>
+        <group type="NXedge" name="edge">
+            <doc>Absorption edge</doc>
+        </group>
+        <field name="calculated" type="NX_BOOLEAN" units="NX_UNITLESS" optional="true">
+            <doc>Specify if the data commes from a calculation</doc>
+        </field>
+        <field name="energy" type="NX_FLOAT" units="NX_ENERGY">
+            <doc>TODO</doc>
+            <dimensions rank="1">
+                <dim index="1" value="nEnergy" />
+            </dimensions>
+        </field>
+        <field name="intensity" type="NX_FLOAT" units="NX_ANY">
+            <doc>TODO</doc>
+            <dimensions rank="1">
+                <dim index="1" value="nEnergy" />
+            </dimensions>
+        </field>
+        <field name="intensity_errors" type="NX_FLOAT" units="NX_ANY">
+            <doc>TODO</doc>
+            <dimensions rank="1">
+                <dim index="1" value="nEnergy" />
+            </dimensions>
+        </field>
+        <group type="NXsample">
+            <field name="name">
+                <doc>Descriptive name of the sample</doc>
+            </field>
+        </group>
+        <group type="NXprocess" optional="true">
+            <doc>
+                Description on how :ref:`energy &lt;/NXxas_new/ENTRY/energy-field&gt;`
+                and :ref:`intensity &lt;/NXxas_new/ENTRY/intensity-field&gt;` were obtained
+                from the raw data.
+            </doc>
+        </group>
+        <group type="NXinstrument" optional="true">
+            <group type="NXsource">
+                <field name="type"/>
+                <field name="name"/>
+                <field name="probe">
+                    <enumeration>
+                        <item value="x-ray"/>
+                    </enumeration>
+                </field>
+            </group>
+            <group type="NXmonochromator" name="monochromator" optional="true">
+                <field name="energy" type="NX_FLOAT" units="NX_ENERGY" optional="true">
+                    <dimensions rank="1">
+                        <dim index="1" value="nEnergy" />
+                    </dimensions>
+                </field>
+                <group type="NXcrystal" name ="crystal" optional="true">
+                    <field name="d_spacing" type="NX_FLOAT" units="NX_LENGTH">
+                        <doc>spacing between crystal planes of the reflection</doc>
+                    </field>
+                    <field name="type">
+                        <doc>Type or material of monochromating substance (Si, Ge, Multilayer).</doc>
+                    </field>
+                    <field name="reflection" type="NX_INT" units="NX_UNITLESS">
+                        <doc>Miller indices (hkl) values of nominal reflection</doc>
+                        <dimensions>
+                            <dim index="1" value="3"/>
+                        </dimensions>
+                    </field>
+                </group>
+            </group>
+            <group type="NXdetector" minOccurs="0" maxOccurs="unbounded">
+                <field name="data" type="NX_NUMBER">
+                    <dimensions rank="1">
+                        <dim index="1" value="nEnergy" />
+                    </dimensions>
+                </field>
+            </group>
+            <group type="NXdetector" name="i0" optional="true">
+                <field name="data" type="NX_NUMBER">
+                    <dimensions rank="1">
+                        <dim index="1" value="nEnergy" />
+                    </dimensions>
+                </field>
+            </group>
+        </group>
+        <group type="NXdata" optional="true">
+            <doc>XAS intensity versus energy plot</doc>
+            <link name="energy" target="/NXentry/energy"/>
+            <link name="intensity" target="/NXentry/intensity"/>
+        </group>
+        <group type="NXCollection" optional="true">
+            <group type="NXdata" optional="true">
+                <doc>Table like data structure common in the XAS domain.</doc>
+                <field name="data" type="NX_NUMBER">
+                    <dimensions rank="2">
+                        <dim index="1" value="nChan" />
+                        <dim index="2" value="nEnergy" />
+                    </dimensions>
+                </field>
+                <field name="columns" type="NX_CHAR">
+                    <dimensions rank="1">
+                        <dim index="1" value="nEnergy" />
+                    </dimensions>
+                </field>
+                <group type="NXuser" name="data_collector" optional="true">
+                    <field name="name"></field>
+                    <field name="orcid"></field>
+                </group>
+            </group>
+        </group>
+    </group>
+</definition>

base_classes/NXedge.nxdl.xml

@@ -0,0 +1,58 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<?xml-stylesheet type="text/xsl" href="nxdlformat.xsl" ?>
+<!--
+# NeXus - Neutron and X-ray Common Data Format
+#
+# Copyright (C) 2008-2022 NeXus International Advisory Committee (NIAC)
+#
+# This library is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public
+# License as published by the Free Software Foundation; either
+# version 3 of the License, or (at your option) any later version.
+#
+# This library is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this library; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
+#
+# For further information, see http://www.nexusformat.org
+-->
+<definition name="NXedge" type="group" extends="NXobject" category="base"
+  xmlns="http://definition.nexusformat.org/nxdl/3.1"
+  xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd">
+  <doc>Absorption edge</doc>
+  <field name="name" type="NX_CHAR" minOccurs="1" maxOccurs="1">
+    <doc>
+        Name of the edge
+    </doc>
+    <enumeration>
+      <item value="K"></item>
+      <item value="L1"></item>
+      <item value="L2"></item>
+      <item value="L3"></item>
+      <item value="M1"></item>
+      <item value="M2"></item>
+      <item value="M3"></item>
+      <item value="M4"></item>
+      <item value="M5"></item>
+      <item value="N1"></item>
+      <item value="N2"></item>
+      <item value="N3"></item>
+      <item value="N4"></item>
+      <item value="N5"></item>
+      <item value="N6"></item>
+      <item value="N7"></item>
+      <item value="O1"></item>
+      <item value="O2"></item>
+      <item value="O3"></item>
+      <item value="P1"></item>
+      <item value="P2"></item>
+      <item value="P3"></item>
+    </enumeration>
+
+  </field>
+</definition>