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madscatt / zazzie

development branch
GNU General Public License v3.0
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rename segnames doesn't change segname in pdbrx #108

Closed madscatt closed 6 years ago

madscatt commented 6 years ago

original code (dev branch) accepts the change in the terminal but this is not migrated to subsequent portions of the pdbrx decision tree.

madscatt commented 6 years ago

in pdbrx_refactor branch this is corrected, but then the new segname fails in scanner.py "check_segname_simulation_preparedness" as (example rename "A" to "E")

    sim_ready[segname]['charmm'] = seg_charmm_valid[segname]
KeyError: 'E'
madscatt commented 6 years ago

Note that 'split" seems to work okay.

madscatt commented 6 years ago

Corrected the bug in pdbrx_refactor branch.