xchem / XChemExplorer

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ground-state model preparation using pandda v0.2.12 #224

Closed tkrojer closed 5 years ago

tkrojer commented 5 years ago

user feedback: => change " to ' in data_dirs etc.

change keywords

working example:

pandda.analyse data_dirs='/mnt/users/maveyrau/structures/XXXX-frag4PICT/*' \ out_dir='/mnt/users/maveyrau/structures/XXXX-frag4PICT/reference/pandda_pre1' \ min_build_datasets=40 max_new_datasets=100 grid_spacing=0.5 cpus=11 \ events.order_by=cluster_size pdb_style=dimple.pdb mtz_style=dimple.mtz \ apply_b_factor_scaling=False write_average_map=all average_map=mean_map

name of mean-map changed to average-map

Then the select_ground_state_dataset.py task expected a mean_map named XXXX-B01-F10-ground-state-mean-map.native.ccp4 when the mean map real name is XXXX-B01-F10-ground-state-average-map.native.ccp4

tkrojer commented 5 years ago

bug fixed in v1.3.8.5