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dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
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Enhance run info #134

Closed lucifer1004 closed 5 months ago

lucifer1004 commented 5 months ago
  1. Add a missing colon.
  2. Skip printing information for empty groups. Currently, the printed message would be:
Medium Group:
Max num_atoms: -2147483648 Max num_torsions: -2147483648 Max num_rigids: -2147483648 Max num_lig_pairs: -2147483648
Group size: 0
Large Group:
Max num_atoms: -2147483648 Max num_torsions: -2147483648 Max num_rigids: -2147483648 Max num_lig_pairs: -2147483648
Group size: 0
Extra Large Group:
Max num_atoms: -2147483648 Max num_torsions: -2147483648 Max num_rigids: -2147483648 Max num_lig_pairs: -2147483648
Group size: 0

Applying this commit would change this to:

Medium Group:
Large Group:
Extra Large Group: