Output interacition count for contact analysis even when no interaction was found #203
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diogomart
approved these changes
Aug 1, 2022
althea-hansel
approved these changes
Aug 3, 2022
|
@diogomart @althea-hansel Thank you - merged. |
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This PR adds output to the dlg or xml output for the contact analysis for cases with zero interactions.
The previous behavior was to not output any "ANALYSIS:" lines to dlg or "<contact_analysis>" fields to xml files for poses with zero interactions. This included the output of the interaction count. The new behavior in this PR is for those cases to output
ANALYSIS: COUNT 0to dlg and/or<contact_analysis count="0">to xml file poses with no interaction found during the contact analysis.The change should only lead to a small amount of additional data and potentially helps analysis tools downstream to distinguish outputs with no contact analysis from ones with contact analysis but no hits.