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<?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> | ||
<field name="mode" type="NX_CHAR"> | ||
<doc></doc> | ||
<enumeration> | ||
<item value="transmission"> | ||
<doc> | ||
TODO | ||
</doc> | ||
</item> | ||
<item value="fluorescence yield"> | ||
<doc> | ||
TODO total or partial fluorescence yield | ||
</doc> | ||
</item> | ||
<item value="herfd"> | ||
<doc> | ||
TODO high energy resolution fluorescence detected | ||
</doc> | ||
</item> | ||
<item value="electron yield"> | ||
<doc> | ||
TODO total or partial electron yield | ||
</doc> | ||
</item> | ||
<item value="luminescence"> | ||
<doc> | ||
TODO | ||
</doc> | ||
</item> | ||
<item value="calculated"> | ||
<doc> | ||
TODO | ||
</doc> | ||
</item> | ||
<item value="x-ray Raman"> | ||
<doc> | ||
TODO | ||
</doc> | ||
</item> | ||
<item value="electron energy loss"> | ||
<doc> | ||
TODO | ||
</doc> | ||
</item> | ||
<item value="dafs"> | ||
<doc> | ||
TODO | ||
</doc> | ||
</item> | ||
<item value="other"> | ||
<doc> | ||
TODO | ||
</doc> | ||
</item> | ||
</enumeration> | ||
</field> | ||
<group type="NXelement" name="element"> | ||
<doc>Excited element</doc> | ||
<field name="symbol"></field> | ||
</group> | ||
<group type="NXelectron_level" name="absorption_edge"> | ||
<doc>Excited electron level</doc> | ||
<field name="name"></field> | ||
</group> | ||
<field name="emission_line" type="NX_CHAR" optional="true"> | ||
<doc> | ||
Emission lines relevant when :ref:`mode </NXxas_new/ENTRY/mode-field>` is | ||
`fluorescence yield` or `herfd`. | ||
|
||
The emission lines are described as a list of names of the form | ||
*"INITIAL-FINAL"* where *INITAL* and *FINAL* are electron levels | ||
as listed for :ref:`here </NXelectron_level/name-field>`. | ||
</doc> | ||
<dimensions rank="1"> | ||
<dim index="1" value="nTransitions"/> | ||
</dimensions> | ||
</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 </NXxas_new/ENTRY/energy-field>` | ||
and :ref:`intensity </NXxas_new/ENTRY/intensity-field>` 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> |
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<?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="NXelectron_level" | ||
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>TODO ??? levels of electrons in atoms.</doc> | ||
<field name="name" type="NX_CHAR" optional="false"> | ||
<doc> | ||
TODO Name of the atomic orbital in IUPAC or X-ray notation. | ||
|
||
The corresponding atomic notation *nlj* is also given, where *n* the principal quantum number, | ||
*l* the orbital angular momentum quantum number (expressed with letters s, p, d, ...) and *j = l + s* | ||
(*s=±½* the spin quantum number). | ||
</doc> | ||
<enumeration> | ||
<item value="K1"> <doc>1s1/2</doc> </item> | ||
<item value="L1"> <doc>2s1/2</doc> </item> | ||
<item value="L2"> <doc>2p1/2</doc> </item> | ||
<item value="L3"> <doc>2p3/2</doc> </item> | ||
<item value="M1"> <doc>3s1/2</doc> </item> | ||
<item value="M2"> <doc>3p1/2</doc> </item> | ||
<item value="M3"> <doc>3p3/2</doc> </item> | ||
<item value="M4"> <doc>3d3/2</doc> </item> | ||
<item value="M5"> <doc>3d5/2</doc> </item> | ||
<item value="N1"> <doc>4s1/2</doc> </item> | ||
<item value="N2"> <doc>4p1/2</doc> </item> | ||
<item value="N3"> <doc>4p3/2</doc> </item> | ||
<item value="N4"> <doc>4d3/2</doc> </item> | ||
<item value="N5"> <doc>4d5/2</doc> </item> | ||
<item value="N6"> <doc>4f5/2</doc> </item> | ||
<item value="N7"> <doc>4f7/2</doc> </item> | ||
</enumeration> | ||
</field> | ||
</definition> |
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