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Dx map

1,057 bytes added, 19:44, 16 October 2020
m
Switch to the {{gna bug url}} and {{gna bug url}} templates to remove dead Gna! links.
__TOC__
 
== Sample data to try dx ==
<source lang="bash">
cd $HOME/Desktop
mkdir test_dx
cd test_dx
 
# See sample scripts
ls -la $HOME/software/relax/sample_scripts/model_free
cp $HOME/software/relax/sample_scripts/model_free/map.py .
 
# Get data
ls -la $HOME/software/relax/test_suite/shared_data/model_free/sphere
cp $HOME/software/relax/test_suite/shared_data/model_free/sphere/*.out .
cp $HOME/software/relax/test_suite/shared_data/model_free/sphere/*.pdb .
 
# Modify map script
cp map.py map_mod.py
sed -i.bak "s/res_num_col=1)/mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5)/g" map_mod.py
sed -i.bak "s/600/900/g" map_mod.py
sed -i.bak "s/spin\.name/#spin\.name/g" map_mod.py
sed -i.bak "s/res_num_col=1, data_col=3, error_col=4)/mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)/g" map_mod.py
sed -i.bak "s/sequence\.attach_protons/#sequence\.attach_protons/g" map_mod.py
sed -i.bak "spin/a spin" map_mod.py
 
# Add these two lines to map_mod.py
spin.element(element='H', spin_id='@H')
spin.isotope('1H', spin_id='@H')
 
# Run
relax map_mod.py
</source>
== Code to generate map ==
== Example images ==
These images is from [https://{{gna.org/bugs/index.php?bug link|22024 |text=bug 22024. Minimisation space for CR72 is catastrophic. The chi2 surface over dw and pA is bounded.]}}
{|style="margin: 0 auto;"
| [[File:Bug 22024 R2eff.png|thumb|center|upright=2|https://{{gna.org/bugs/index.php?22024Bug bug url|22024}} Bug 22024: Minimisation space for CR72 is catastrophic. The chi2 surface over dw and pA is bounded.]]| [[File:Bug 22024 Dw kex.png|thumb|upright=2|https://{{gna.org/bugs/index.php?22024Bug bug url|22024}} Bug 22024: Minimisation space for CR72 is catastrophic. The chi2 surface over dw and pA is bounded.]]
|}
{|style="margin: 0 auto;"
| [[File:Bug 22024 Dw kex pA.png|thumb|upright=2|https://{{gna.org/bugs/index.php?22024Bug bug url|22024}} Bug 22024: Minimisation space for CR72 is catastrophic. The chi2 surface over dw and pA is bounded.]]| [[File:Bug 22024 Dw pA.png|thumb|upright=2|https://{{gna.org/bugs/index.php?22024Bug bug url|22024}} Bug 22024: Minimisation space for CR72 is catastrophic. The chi2 surface over dw and pA is bounded.]]| [[File:Bug 22024 Kex pA.png|thumb|upright=2|https://{{gna.org/bugs/index.php?22024Bug bug url|22024}} Bug 22024: Minimisation space for CR72 is catastrophic. The chi2 surface over dw and pA is bounded.]]
|}
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