Mercurial > repos > muon-spectroscopy-computational-project > muspinsim_config
annotate muspinsim_config.xml @ 1:844b73d2f40c draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit 1f0d5da860dd5cd0ffceac7a292773ed53617324
author | muon-spectroscopy-computational-project |
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date | Thu, 15 Sep 2022 10:18:52 +0000 |
parents | c70012022f0f |
children | 52d3a28902e8 |
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c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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1 <tool id="muspinsim_config" name="MuSpinSim Configure" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.01"> |
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2 <description>define simulation parameters</description> |
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3 <macros> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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4 <!-- version of underlying tool (PEP 440) --> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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5 <token name="@TOOL_VERSION@">1.1.0</token> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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6 <!-- version of this tool wrapper (integer) --> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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7 <token name="@WRAPPER_VERSION@">0</token> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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8 <!-- citation should be updated with every underlying tool version --> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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9 <!-- typical fields to update are version, month, year, and doi --> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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10 <token name="@TOOL_CITATION@"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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11 @software{muspinsim, |
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12 author = {Sturniolo, Simone and Liborio, Leandro and Owen, Josh and Mudaraddi, Anish and {Muon Spectroscopy Computational Project}}, |
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13 license = {MIT}, |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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14 title = {{muspinsim}}, |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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15 url = {https://github.com/muon-spectroscopy-computational-project/muspinsim}, |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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16 version = {v1.1.0}, |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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17 month = {5}, |
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18 year = {2022}, |
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19 doi = {10.5281/zenodo.6563074} |
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20 } |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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21 </token> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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22 </macros> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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23 <creator> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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24 <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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25 <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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26 <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/> |
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27 </creator> |
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28 <requirements> |
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29 <requirement type="package" version="@TOOL_VERSION@">muspinsim</requirement> |
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30 </requirements> |
1
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31 <required_files> |
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32 <include type="literal" path="sample_fitting_data.dat"/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit 1f0d5da860dd5cd0ffceac7a292773ed53617324
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33 <include type="literal" path="build_file.py"/> |
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34 </required_files> |
0
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35 <command detect_errors="exit_code"><![CDATA[ |
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36 cp ${__tool_directory__}/sample_fitting_data.dat ./fitting_data.dat && |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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37 python ${__tool_directory__}/build_file.py inputs.json |
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38 ]]></command> |
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39 <configfiles> |
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40 <inputs name="inputs" filename="inputs.json" /> |
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41 </configfiles> |
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42 <inputs> |
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43 <param type="text" name="out_file_prefix" label="Name" help="A name with which to label this configuration" optional="true" value="muspinsim" /> |
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44 <section name="spins" expanded="true" title="Spins"> |
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45 <repeat name="spins" title="Spins to simulate" min="1" help="Specify the spins to be used in the system. This should include a muon (mu) and one or more electrons (e)"> |
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46 <conditional name="spin_options"> |
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47 <param name="spin_preset" type="select" value="mu" label="Species" help="Select 'custom' to define own"> |
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48 <option selected="true" value="mu">mu</option> |
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49 <option value="e">e</option> |
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50 <option value="custom">custom</option> |
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51 </param> |
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52 <when value="custom"> |
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53 <param name="spin" optional="false" type="text" label="Species name"/> |
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54 <param name="atomic_mass" optional="true" type="integer" min="0" value="" label="Atomic mass" help="Leave blank to use default mass - whole numbers only"/> |
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55 </when> |
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56 <when value="mu"/> |
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57 <when value="e"/> |
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58 </conditional> |
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59 </repeat> |
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60 </section> |
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61 <section name="interaction_params" expanded="true" title="Spin Interactions" help=""> |
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62 <repeat name="interactions" title="Interactions to simulate" help="Add couplings between spins, and/or dissipation terms. Interaction terms available: Zeeman, hyperfine, dipolar, quadrupolar or dissipation. See muspinsim docs for more info"> |
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63 <conditional name="interaction_options"> |
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64 <param name="interaction" type="select" label="Choose interaction type"> |
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65 <option value="zeeman">Zeeman</option> |
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66 <option value="hyperfine">hyperfine</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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67 <option value="dipolar">dipolar</option> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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68 <option value="quadrupolar">quadrupolar</option> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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69 <option value="dissipation">dissipation</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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70 </param> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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71 <when value="zeeman"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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72 <param name="zeeman_index" type="integer" value="" label="Index of coupled spin" min="1" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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73 help="Index refers to the order of the spins listed in 'spins' section. The first spin in the list has index 1, the second has index 2, and so on."/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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74 <param name="zeeman_vector" type="text" value="" label="Zeeman coupling vector" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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75 help="Define 1X3 vector for local magnetic field coupling (T). |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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76 Allows default expressions, constants and functions (see help)"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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77 </when> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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78 <when value="hyperfine"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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79 <param name="hfine_index" type="integer" value="" label="Index of nuclear coupled spin" min="1" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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80 help="Non-electronic spin - muon or otherwise. |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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81 Index refers to the order of the spins listed in 'spins' section. The first spin in the list has index 1, the second has index 2, and so on."/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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82 <param name="hfine_e_index" type="integer" value="" optional="true" min="1" label="Index of electronic coupled spin" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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83 help="Optional, will use first defined electronic spin if unspecified"/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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84 <param name="hfine_matrix" area="true" type="text" value="" label="Hyperfine coupling tensor" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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85 help="Define 3X3 tensor for coupling between electron and non-electron spins (in MHz). |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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86 Allows default expressions, constants and functions (see help)"> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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87 <sanitizer> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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88 <valid initial="string.printable"> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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89 </valid> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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90 </sanitizer> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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91 </param> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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92 </when> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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93 <when value="dipolar"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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94 <param name="di_index" type="integer" value="" min="1" label="Index of 1st coupled spin" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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95 help="Index refers to the order of the spins listed in 'spins' section. The first spin in the list has index 1, the second has index 2, and so on."/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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96 <param name="di_index_2" type="integer" value="" label="Index of 2nd coupled spin" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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97 help="Index refers to the order of the spins listed in 'spins' section. The first spin in the list has index 1, the second has index 2, and so on."/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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98 <param name="di_vector" type="text" value="" label="Dipole coupling vector" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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99 help="Define 1X3 vector for coupling between two spins (Angstrom). |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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100 Allows default expressions, constants and functions (see help)"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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101 </when> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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102 <when value="quadrupolar"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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103 <param name="quad_index" type="integer" value="" label="Index of coupled spin" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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104 help="Index refers to the order of the spins listed in 'spins' section. The first spin in the list has index 1, the second has index 2, and so on."/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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105 <param name="quad_matrix" area="true" type="text" value="" label="Electric Field Gradient tensor" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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106 help="Define 3X3 tensor (in atomic units) for quadrupolar coupling. |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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107 Allows default expressions, constants and functions (see help). |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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108 Warning: spins with zero quadrupole moment will have zero coupling regardless of the input"> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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109 <sanitizer> |
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110 <valid initial="string.printable"> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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111 </valid> |
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112 </sanitizer> |
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113 </param> |
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114 </when> |
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115 <when value="dissipation"> |
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116 <param name="dis_index" type="integer" value="" label="Index of spin with dissipation" |
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117 help="Index refers to the order of the spins listed in 'spins' section. The first spin in the list has index 1, the second has index 2, and so on."/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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118 <param name="dis_val" type="text" value="" label="Dissipation" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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119 help="Define dissipation term (MHz). |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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120 Allows default expressions, constants and functions (see help)"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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121 </when> |
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122 </conditional> |
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123 </repeat> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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124 </section> |
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125 <section name="experiment_params" expanded="true" title="Experiment Parameters"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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126 <conditional name="experiment"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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127 <param name="experiment_preset" type="select" value='custom' display="radio" label="Experiment type" |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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128 help="Experiment preset to use. Avoided Level Crossing (ALC): sets polarization to longitudinal, x-axis to field and y-axis to integral. |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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129 Zero field: sets polarization to transverse and field to 0. Choose custom for no preset"> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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130 <option value="alc">Avoided Level Crossing (ALC)</option> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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131 <option value="zero_field">Zero Field</option> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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132 <option selected="true" value="custom">Custom</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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133 </param> |
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134 <when value="alc"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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135 <repeat name="fields" title="Fields" help="Magnetic fields"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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136 <param name="field" type="text" value="0" label="Field" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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137 optional="true" help="Optional, (default is 0). |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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138 Accepts 1X3 vector, or scalar value. Scalar value means field is assumed to be aligned with z axis. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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139 Allows default expressions, constants and functions, plus MHz, muon_gyr constants and special 'range()' function (see help section)"/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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140 </repeat> |
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141 </when> |
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142 <when value="zero_field"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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143 <param name="x_axis" type="select" value="time" display="radio" label="X axis" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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144 help="Range to use as X axis for output file(s)"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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145 <option selected="true" value="time">time</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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146 <option value="field">field</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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147 </param> |
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148 <param name="y_axis" type="select" value="asymmetry" display="radio" label="Y axis" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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149 help="Range to use as y axis for output file(s) |
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150 Asymmetry: use muon's polarization. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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151 Integral: use muon's polarization integral over time. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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152 WARNING: if integral chosen, 'time' parameter is ignored, and cannot be used as x-axis parameter "> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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153 <option value="integral">integral</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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154 <option selected="true" value="asymmetry">asymmetry</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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155 </param> |
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156 </when> |
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157 <when value="custom"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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158 <param name="x_axis" type="select" value="time" display="radio" label="X axis" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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159 help="Range to use as X axis for output file(s)"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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160 <option selected="true" value="time">time</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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161 <option value="field">field</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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162 </param> |
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163 <param name="y_axis" type="select" value="asymmetry" display="radio" label="Y axis" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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164 help="Range to use as y axis for output file(s) |
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165 Asymmetry: use muon's polarization. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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166 Integral: use muon's polarization integral over time. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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167 WARNING: if integral chosen, 'time' parameter is ignored, and cannot be used as x-axis parameter "> |
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168 <option value="integral">integral</option> |
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169 <option selected="true" value="asymmetry">asymmetry</option> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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170 </param> |
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171 <repeat name="fields" title="Fields" help="Magnetic fields"> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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172 <param name="field" type="text" value="0" label="Field (T)" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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173 optional="true" help="Optional, (default is 0). |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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174 Accepts 1X3 vector, or scalar value. Scalar value means field is assumed to be aligned with z axis. |
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175 Allows default expressions, constants and functions, plus MHz, muon_gyr constants and special 'range()' function (see help section)"/> |
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176 </repeat> |
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177 <repeat name="polarizations" title="Polarizations" help="The direction along which the muon |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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178 should be polarized when starting, as well as the one in which it will be measured. |
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179 Each entry will generate a separate calculation when muspinsim is run"> |
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180 <conditional name="polarization_options"> |
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181 <param name="polarization_preset" value="custom" type="select" display="radio" label="Polarization" |
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182 help="transverse: along x-axis, longitudinal: along z-axis, custom: define vector"> |
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183 <option value="longitudinal">longditudinal</option> |
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184 <option value="transverse">transverse</option> |
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185 <option selected="true" value="custom">custom</option> |
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186 </param> |
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187 <when value="custom"> |
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188 <param name="polarization" type="text" value="" label="Enter custom vector for polarization" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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189 help="Accepts 1X3 vector. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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190 Allows default expressions, constants and functions (see help section)"/> |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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191 </when> |
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192 <when value="longitudinal" /> |
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193 <when value="transverse" /> |
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194 </conditional> |
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195 </repeat> |
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196 </when> |
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197 </conditional> |
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198 <param name="average_axes" type="select" display="checkboxes" multiple="true" optional="true" value="orientation" label="Average axes" |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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199 help="Keywords that should have an average carried out over them. Each keyword ticked should have a range specified. |
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200 Keywords not ticked or set as X axis, but which have a range set, will generate separate calculations for each value in the range when muspinsim is run."> |
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201 <option selected="true" value="orientation">orientation</option> |
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202 <option value="polarization">polarization</option> |
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203 <option value="field">field</option> |
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204 <option value="time">time</option> |
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205 <option value="temperature">temperature</option> |
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206 </param> |
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207 <repeat name="orientations" title="Orientations" help="Orientations to use for crystallites - (define powder averages)"> |
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208 <conditional name="orientation_options"> |
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209 <param name="orientation_preset" type="select" display="radio" label="Orientation" optional="false" |
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210 help="Polar angles: Define two polar angles θ and ϕ, defining only the direction of the z-axis (recommended for powder averages). |
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211 Euler angles: Define 3 Euler angles defining a new frame, convention used is ZYZ by default. |
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212 Euler angles with weight: define 3 Euler angles and a weight (will be normalized automatically). |
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213 Euler angles helper function: eulrange(n). |
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214 Zaremba-Conroy-Wolfsberg helper function: zcw(n)"> |
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215 <option value="2_polar">Polar angles</option> |
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216 <option value="3_euler">Euler angles</option> |
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217 <option value="4_euler">Euler angles with weight</option> |
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218 <option value="eulrange">Euler angles helper function (eulrange(n))</option> |
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219 <option selected="true" value="zcw">Zaremba-Conroy-Wolfsberg helper function (zcw(n))</option> |
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220 </param> |
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221 <when value="eulrange"> |
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222 <param name="eul_n" type="text" value="0" label="n" |
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223 help="value for n for eulrange(n), |
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224 Allows default expressions, constants and functions. |
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225 WARNING: large values are more computationally expensive." |
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226 /> |
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227 </when> |
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228 <when value="zcw"> |
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229 <param name="zcw_n" type="text" value="0" label="n" |
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230 help="value for n for zcw(n) |
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231 Allows default expressions, constants and functions. |
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232 WARNING: large values are more computationally expensive." |
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233 /> |
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234 </when> |
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235 <when value="2_polar"> |
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236 <param name="theta" type="text" value="" label="θ (theta/inclination) angle" |
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237 help="All polar angle entries allow default expressions, constants and functions"/> |
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238 <param name="phi" type="text" value="" label="ϕ (phi/azimuth) angle" |
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239 help="All polar angle entries allow default expressions, constants and functions"/> |
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240 </when> |
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241 <when value="3_euler"> |
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242 <param name="eul_1" type="text" value="" label="Euler angle 1" |
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243 help="All Euler angle entries allow default expressions, constants and functions"/> |
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244 <param name="eul_2" type="text" value="" label="Euler angle 2" |
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245 help="All Euler angle entries allow default expressions, constants and functions"/> |
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246 <param name="eul_3" type="text" value="" label="Euler angle 3" |
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247 help="All Euler angle entries allow default expressions, constants and functions"/> |
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248 |
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249 </when> |
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250 <when value="4_euler"> |
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251 <param name="eul_1" type="text" value="" label="Euler angle 1" |
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252 help="All Euler angle entries allow default expressions and constants"/> |
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253 <param name="eul_2" type="text" value="" label="Euler angle 2" |
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254 help="All Euler angle entries allow default expressions and constants"/> |
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255 <param name="eul_3" type="text" value="" label="Euler angle 3" |
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256 help="All Euler angle entries allow default expressions and constants"/> |
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257 <param name="weight" type="float" value="0" label="Weight" |
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258 help="Allows only floating point value, weights will automatically be normalised"/> |
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259 </when> |
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260 </conditional> |
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261 </repeat> |
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262 <param name="euler_convention" type="select" display="radio" label="Euler Convention" |
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263 help="Euler angle convention to use for orientation definitions (ignored if Euler angles not defined)"> |
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264 <option selected="true" value="zyz">ZYZ</option> |
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265 <option value="zxz">ZXZ</option> |
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266 </param> |
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267 <repeat name="times" title="Time" help="A time or range of times (μs)"> |
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268 <param name="time" type="text" label="Time" |
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269 help="Either a single time value or `range` function |
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270 Allows default expressions, default constants, and special 'range()' function (see help section)" |
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271 optional="true" value="range(0, 10, 101)"/> |
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272 </repeat> |
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273 <repeat name="temperatures" title="Temperature" help="Temperature or range of temperatures (K)"> |
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274 <param name="temperature" type="text" |
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275 help="Either single value or 'range()' function |
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276 Allows default expressions, default constants, and special 'range()' function (see help section). |
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277 Warning: both density matrices and dissipative couplings for finite temperatures are only calculated approximatively, see muspinsim docs." |
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278 optional="true" value="inf"/> |
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279 </repeat> |
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280 </section> |
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281 <section name="fitting_params" expanded="true" title="Fitting Parameters"> |
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282 <conditional name="fitting_options"> |
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283 <param name="fitting" type="select" display="radio" optional="false" value="" label="Fit experimental data with simulations" |
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284 help="Fitting requires a file with data to fit. File must be given in muspinsim tool, or by manually setting filepath for keyword 'fitting_data' if running muspinsim externally"> |
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285 <option value="true">Yes</option> |
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286 <option selected="true" value="">No</option> |
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287 </param> |
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288 <when value="true"> |
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289 <param name="fitting_method" type="select" display="radio" optional="false" value="nelder-mead" label="Method to use to fit the data" |
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290 help="See the help section for a description of each method"> |
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291 <option selected="true" value="nelder-mead">Nelder-Mead</option> |
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292 <option value="lbfgs">L-BFGS</option> |
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293 </param> |
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294 <repeat name="fitting_variables" title="Variable to fit to the experimental data"> |
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295 <param name="var_name" type="text" optional="false" label="Name of the variable"/> |
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296 <param name="start_val" type="text" value="0" label="Starting value" |
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297 help="Allows default expressions, constants and functions, plus MHz, muon_gyr constants. Cannot contain names of other variables"/> |
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298 <param name="min_bound" type="text" value="-inf" label="minimum bound" |
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299 help="Allows default expressions, constants and functions, plus MHz, muon_gyr constants"/> |
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300 <param name="max_bound" type="text" value="inf" label="maximum bound" |
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301 help="Allows default expressions, constants and functions, plus MHz, muon_gyr constants"/> |
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302 </repeat> |
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303 <param name="fitting_tolerance" type="float" optional='true' value="" label="Fitting Tolerance" |
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304 help="Used as the tol parameter in Scipy's scipy.optimize.minimize method. Will use scipy defaults if left blank. |
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305 Does not accept expressions/functions/constants" |
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306 /> |
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307 </when> |
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308 <when value=""/> |
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309 </conditional> |
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310 </section> |
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311 </inputs> |
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312 <outputs> |
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313 <data format="txt" label="muspinsim input file $out_file_prefix" name="out_file" from_work_dir="outfile.in" /> |
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314 </outputs> |
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315 <tests> |
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316 <test> |
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317 <param name="out_file_prefix" value="test_1"/> |
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318 <param name="spin_preset" value="custom"/> |
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319 <param name="spin" value="H"/> |
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320 <param name="spin_preset" value="mu"/> |
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321 <param name="interaction" value="zeeman"/> |
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322 <param name="zeeman_index" value="1" /> |
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323 <param name="zeeman_vector" value="1 0 0" /> |
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324 <param name="zeeman_index" value="2" /> |
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325 <param name="zeeman_vector" value="2 0 0" /> |
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326 <output name="out_file" file="test_1.in" ftype="txt" compare="diff" /> |
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327 </test> |
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328 <test> |
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329 <param name="out_file_prefix" value="test_2"/> |
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330 <param name="spin_preset" value="e"/> |
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331 <param name="spin_preset" value="mu"/> |
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332 <param name="interaction" value="hyperfine"/> |
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333 <param name="hfine_index" value="1" /> |
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334 <param name="hfine_matrix" value="[1 0 0 sin(10) (5*2) 0 10*pi 5 cos(20)]"/> |
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335 <param name="time" value="range(0, 0.1)" /> |
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336 <param name="y_axis" value="asymmetry" /> |
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337 <param name="field" value="1.0" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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338 <param name="temperature" value="1.0" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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339 <output name="out_file" file="test_2.in" ftype="txt" compare="diff" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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340 </test> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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341 <test> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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342 <param name="out_file_prefix" value="test_3"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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343 <param name="spin_preset" value="custom"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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344 <param name="spin" value="H"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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345 <param name="spin_preset" value="mu"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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346 <param name="spin_preset" value="e"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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347 <param name="interaction" value="hyperfine"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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348 <param name="hfine_index" value="2" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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349 <param name="hfine_matrix" value="[580 5 10 5 580 9 10 9 580]"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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350 <param name="interaction" value="hyperfine"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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351 <param name="hfine_index" value="3" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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changeset
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352 <param name="hfine_matrix" value="[(300/2) 3 4*10 ], [3 15*10 6-3+2] ,[4 5 15 ]"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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353 <param name="average_axes" value="polarization,temperature" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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354 <param name="experiment_preset" value="alc" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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355 <param name="field" value="range(1.8, 2.6, 100)" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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356 <param name="orientation_preset" value="zcw" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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357 <param name="zcw_n" value="20" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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358 <output name="out_file" file="test_3.in" ftype="txt" compare="diff" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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359 </test> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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360 <test> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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361 <param name="out_file_prefix" value="test_4"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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362 <param name="spin_preset" value="custom"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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363 <param name="spin" value="F"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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364 <param name="spin_preset" value="custom"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
365 <param name="spin" value="F"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
366 <param name="spin_preset" value="mu"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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367 <param name="interaction" value="dipolar"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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368 <param name="di_index" value="1"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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369 <param name="di_index_2" value="2"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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370 <param name="di_vector" value="0.9 0.9 0"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
371 <param name="interaction" value="dipolar"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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372 <param name="di_index" value="1"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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373 <param name="di_index_2" value="3"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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374 <param name="di_vector" value="-0.9 -0.9 0"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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|
375 <param name="interaction" value="dissipation"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
|
376 <param name="dis_index" value="1"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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377 <param name="dis_val" value="0.5"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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378 <param name="average_axes" value="" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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379 <param name="experiment_preset" value="custom" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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380 <param name="field" value="1.5e-2 1.0e-2 1.0e-2"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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381 <param name="field" value="0.01"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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382 <param name="polarization_preset" value="custom"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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383 <param name="polarization" value="1 0 0"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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384 <param name="time" value="range(0,8.0,1000)"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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385 <param name="time" value="range(0,1.0)"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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386 <param name="orientation_preset" value="eulrange"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
changeset
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387 <param name="eul_n" value="10"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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388 <output name="out_file" file="test_4.in" ftype="txt" compare="diff" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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389 </test> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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390 <test> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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391 <param name="out_file_prefix" value="test_5"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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392 <param name="spin_preset" value="mu"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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393 <param name="interaction" value="dissipation"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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394 <param name="dis_index" value="1"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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395 <param name="dis_val" value="g"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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396 <param name="experiment_preset" value="custom" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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397 <param name="field" value="1.0/muon_gyr" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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398 <param name="fitting" value="true"/> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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399 <param name="var_name" value="g" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
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400 <param name="min_bound" value="0.0" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
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401 <param name="fitting_tolerance" value="1.0" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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402 <output name="out_file" file="test_5.in" ftype="txt" compare="diff" /> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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diff
changeset
|
403 </test> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
parents:
diff
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404 </tests> |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
muon-spectroscopy-computational-project
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405 <help><![CDATA[ |
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406 Tool to create input parameter file for Muspinsim. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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407 |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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408 |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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409 This tool creates a structured text file with keywords and values which describe the system to model for Muspinsim. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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410 See muspinsim docs for more information https://muon-spectroscopy-computational-project.github.io/muspinsim/input/. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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411 |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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412 |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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413 Muspinsim allows expressions and special functions to be used when defining certain keywords. This tool also allows this. |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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414 Check the hint at the bottom of each input to see what, if any, special function or expressions can be used. |
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415 |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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416 |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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417 Default expressions include the use of the operators :code:`+ - * /` and :code:`^` for exponentiation. Expressions |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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418 should not contain whitespace. For example, use :code:`1+2` not :code:`1 + 2`. |
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419 |
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420 |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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421 Default constants include: |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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422 - :code:`pi`: ratio of a circle and its diameter |
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423 - :code:`e`: base of the natural logarithm |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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424 - :code:`deg`: conversion factor between radians and degrees, equivalent to 180/pi |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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425 - :code:`inf`: infinity |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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426 |
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427 Special constants include: |
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428 - :code:`muon_gyr`: gyromagnetic ratio of muon (135.5388 MHz/T) |
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429 - :code:`MHz`: :code:`1/(2*muon_gyr)` |
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430 |
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431 |
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432 Default functions include: |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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433 - :code:`sin(x)`: sine |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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434 - :code:`cos(x)`: cosine |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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435 - :code:`tan(x)`: tangent |
c70012022f0f
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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436 - :code:`arcsin(x)`: inverse of the sine |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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437 - :code:`arccos(x)`: inverse of the cosine |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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438 - :code:`arctan(x)`: inverse of the tangent |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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439 - :code:`arctan2(y, x)`: inverse of the tangent taking two arguments as (sine, cosine) to resolve the quadrant |
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440 - :code:`exp(x)`: exponential with base e |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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441 - :code:`log(x)`: natural logarithm |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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442 - :code:`sqrt(x)`: square root |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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443 |
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444 Special functions include: |
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445 - :code:`range(x, y, z)`: get z equally spaced values between x and y |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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446 - :code:`zcw(n)`: Zaremba-Conroy-Wolfsberg helper function |
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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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447 - :code:`eulrange(n)`: helper function to create regular grid of n × n × n Euler angles with appropriate weights. |
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448 |
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449 |
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450 To enter vectors or matrices the following formats are accepted: |
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451 - :code:`[[1, 2, 3], [4, 5, 6], [7, 8, 9]]` |
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452 - :code:`1 2 3 4 5 6 7 8 9` |
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453 - :code:`[1 2 3] [4 5 6] [7 8 9]` |
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454 |
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455 |
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456 The fitting (function minimization) algorithms available are: |
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457 |
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458 |
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459 Nelder-Mead |
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460 - A direct search method. |
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461 - Starting with a 'simplex' of candidates, the algorithm will iteratively move the position of the worst candidate towards the optimum until all candidates converge (have values within a predefined tolerance level). |
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462 - Scipy default tolerance is :code:`1e-4` |
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463 |
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464 |
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465 L-BFGS |
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466 - Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. |
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467 - A second-order Quasi-Newton optimization algorithm |
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468 - Makes use of second-order derivative (Hessian Matrix) to converge on optimum. |
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469 - Scipy default tolerance is :code:`1e-5` |
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470 ]]></help> |
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471 <citations> |
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472 <citation type="bibtex"> |
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473 @article{nelder_mead_1965, |
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474 title={A Simplex Method for Function Minimization}, |
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475 volume={7}, |
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476 doi={10.1093/comjnl/7.4.308}, |
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477 number={4}, |
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478 journal={The Computer Journal}, |
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479 author={Nelder, J. A. and Mead, R.}, |
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480 year={1965}, |
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481 pages={308-313} |
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482 } |
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483 </citation> |
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484 <citation type="bibtex"> |
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485 @book{nocedal_wright_2006, |
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486 place={New York (NY)}, |
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487 title={Numerical Optimization}, |
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488 publisher={Springer}, |
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489 author={Nocedal, Jorge and Wright, Stephen J}, |
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490 year={2006} |
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491 } |
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492 </citation> |
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493 <citation type="bibtex"> |
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494 @TOOL_CITATION@ |
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495 </citation> |
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496 </citations> |
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497 </tool> |