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No swarms generated when only restraints in ligand provided #8

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brianjimenez opened this issue Aug 31, 2020 · 1 comment
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No swarms generated when only restraints in ligand provided #8

brianjimenez opened this issue Aug 31, 2020 · 1 comment
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Describe the bug
During setup and if only ligand restraints are provided, setup finishes generating 0 swarms.

To Reproduce
In restraints.list file, only provide ligand restraints for a given complex.

Expected behavior
Setup should generate swarms independently of ligand restraints provided.
@brianjimenez brianjimenez added the bug Something isn't working label Aug 31, 2020
@brianjimenez brianjimenez self-assigned this Aug 31, 2020
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Bug was introduced in 8e3d147 in file lightdock/prep/poses.py in line 212:

if not blocking_restraints:
    return new_swarm_centers

This should also account for receptor_restraints if empty.

brianjimenez added a commit that referenced this issue Aug 31, 2020
@brianjimenez
Addresses issue #8
a5e5cad
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