From 81f7a79373807e9c239b1b54b2640d4550b7a0a3 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 15 Feb 2023 10:48:38 +0100
Subject: [PATCH] fix: SCHWED-5783 also save lDDT-PLI if RMSD is better
---
modules/mol/alg/pymod/ligand_scoring.py | 22 +++++++++++++++++++---
1 file changed, 19 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index 5238518cf..d4b5c7bd7 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -481,9 +481,25 @@ class LigandScorer:
LogDebug("lDDT-PLI for symmetry %d: %.4f" % (i, global_lddt))
# Save results?
- if not lddt_pli_full_matrix[target_i, model_i] or \
- global_lddt > lddt_pli_full_matrix[
- target_i, model_i]["lddt_pli"] :
+
+ if not lddt_pli_full_matrix[target_i, model_i]:
+ # First iteration
+ save_lddt = True
+ else:
+ last_best_lddt = lddt_pli_full_matrix[
+ target_i, model_i]["lddt_pli"]
+ last_best_rmsd = lddt_pli_full_matrix[
+ target_i, model_i]["rmsd"]
+ if global_lddt > last_best_lddt:
+ # Better lDDT-PLI
+ save_lddt = True
+ elif global_lddt == last_best_lddt and \
+ rmsd < last_best_rmsd:
+ # Same lDDT-PLI, better RMSD
+ save_lddt = True
+ else:
+ save_lddt = False
+ if save_lddt:
lddt_pli_full_matrix[target_i, model_i] = {
"lddt_pli": global_lddt,
"lddt_pli_n_contacts": lddt_tot,
--
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