annotate larch_plot.xml @ 3:5b993aff09e3 draft

planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f
author muon-spectroscopy-computational-project
date Fri, 22 Mar 2024 14:23:33 +0000
parents 59d0d15a40ef
children 35d24102cefd
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1 <tool id="larch_plot" name="Larch Plot" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT">
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2 <description>plot Athena projects</description>
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3 <macros>
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4 <!-- version of underlying tool (PEP 440) -->
2
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5 <token name="@TOOL_VERSION@">0.9.74</token>
0
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6 <!-- version of this tool wrapper (integer) -->
3
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7 <token name="@WRAPPER_VERSION@">1</token>
0
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8 <!-- citation should be updated with every underlying tool version -->
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9 <!-- typical fields to update are version, month, year, and doi -->
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10 <token name="@TOOL_CITATION@">10.1088/1742-6596/430/1/012007</token>
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11 <import>macros.xml</import>
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12 </macros>
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13 <creator>
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14 <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/>
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15 </creator>
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16 <requirements>
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17 <requirement type="package" version="@TOOL_VERSION@">xraylarch</requirement>
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18 <requirement type="package" version="3.5.2">matplotlib</requirement>
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19 </requirements>
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20 <required_files>
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21 <include type="literal" path="larch_plot.py"/>
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22 <include type="literal" path="common.py"/>
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23 </required_files>
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24 <command detect_errors="exit_code"><![CDATA[
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25 mkdir plots
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26 && python '${__tool_directory__}/larch_plot.py' '$dat_files' '$inputs'
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27 ]]></command>
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28 <configfiles>
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29 <inputs name="inputs"/>
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30 </configfiles>
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31 <inputs>
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32 <param name="dat_files" type="data" format="prj" multiple="true" min="1" label="Athena projects" help="X-ray Absorption Spectroscopy (XAS) data, in Athena project format"/>
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33 <repeat name="plots" title="Plots" min="1" default="1" help="Each additional entry will create another output plot">
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34 <conditional name="variable">
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35 <param name="variable" type="select" display="radio" label="Variable" help="Variable to plot on the y axis">
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36 <option value="flat" selected="true">Flattened xμ</option>
0
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37 <option value="dmude">Derivative of xμ</option>
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38 <option value="chir_mag">Magnitude of χ(r)</option>
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39 </param>
3
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40 <when value="flat">
1
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41 <expand macro="plot_limits_energy"/>
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42 <param name="y_limit_min" type="float" label="Minimum xμ(E)" optional="true" help="If set, plot will be limited to this value on the y axis."/>
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43 <param name="y_limit_max" type="float" label="Maximum xμ(E)" optional="true" help="If set, plot will be limited to this value on the y axis."/>
0
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44 </when>
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45 <when value="dmude">
1
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46 <expand macro="plot_limits_energy"/>
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47 <param name="y_limit_min" type="float" label="Minimum d(xμ(E))/dE" optional="true" help="If set, plot will be limited to this value on the y axis."/>
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48 <param name="y_limit_max" type="float" label="Maximum d(xμ(E))/dE" optional="true" help="If set, plot will be limited to this value on the y axis."/>
0
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49 </when>
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50 <when value="chir_mag">
1
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51 <param name="x_limit_min" type="float" label="Minimum r (ang)" optional="true" help="If set, plot will be limited to this value on the x axis."/>
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52 <param name="x_limit_max" type="float" label="Maximum r (ang)" optional="true" help="If set, plot will be limited to this value on the x axis."/>
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53 <param name="y_limit_min" type="float" label="Minimum |χ(r)|" optional="true" help="If set, plot will be limited to this value on the y axis."/>
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54 <param name="y_limit_max" type="float" label="Maximum |χ(r)|" optional="true" help="If set, plot will be limited to this value on the y axis."/>
0
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55 </when>
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56 </conditional>
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57 </repeat>
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58 </inputs>
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59 <outputs>
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60 <collection name="plot_collection" format="png" type="list">
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61 <discover_datasets pattern="__name_and_ext__" directory="plots"/>
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62 </collection>
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63 </outputs>
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64 <tests>
1
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65 <!-- 1: plot types -->
0
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66 <test expect_num_outputs="1">
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67 <param name="dat_files" value="test.prj"/>
3
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68 <param name="variable" value="flat"/>
0
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69 <param name="variable" value="dmude"/>
1
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70 <param name="variable" value="chir_mag"/>
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71 <output_collection name="plot_collection" type="list" count="3"/>
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72 </test>
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73 <!-- 2: plot limits -->
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74 <test expect_num_outputs="1">
2
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75 <param name="dat_files" value="test.prj,merged.prj"/>
3
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76 <param name="variable" value="flat"/>
1
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77 <param name="x_limit_min" value="7000"/>
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78 <param name="x_limit_max" value="7200"/>
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79 <param name="y_limit_min" value="0"/>
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80 <param name="y_limit_max" value="1"/>
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81 <output_collection name="plot_collection" type="list" count="1"/>
0
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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82 </test>
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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83 </tests>
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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84 <help><![CDATA[
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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85 Using Larch, read Athena project files and plot data from them.
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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86
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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87 Only Athena project files are accepted as input. If data is plaintext,
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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88 first load it using the Larch Athena tool.
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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89 All input files will appear on the same plot(s).
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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90 To generate multiple types of plot with the same set of files,
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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91 add additional sections to the form.
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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92 ]]></help>
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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93 <citations>
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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94 <citation type="doi">@TOOL_CITATION@</citation>
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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95 <citation type="doi">10.1107/S0909049505012719</citation>
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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96 </citations>
886949a03377 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_plot commit 5be486890442dedfb327289d597e1c8110240735
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97 </tool>