From bffb2835d677af8f1c349b5b79c9e23cf27a864b Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 24 May 2022 08:36:05 +0200
Subject: [PATCH] lDDT: bugfix
---
modules/mol/alg/pymod/lddt.py | 9 ++++-----
1 file changed, 4 insertions(+), 5 deletions(-)
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index 95450b489..efbb71195 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -463,11 +463,10 @@ class lDDTScorer:
f"{[c.GetName() for c in model.chains]}")
# initialize positions with values far in nirvana. If a position is not
- # set, it should be far away from any position in model (or at least
- # more than max thresh).
+ # set, it should be far away from any position in model.
max_pos = model.bounds.GetMax()
- max_coordinate = max(max_pos[0], max_pos[1], max_pos[2])
- max_coordinate += 2 * max(thresholds)
+ max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2]))
+ max_coordinate += 42 * max(thresholds)
pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate
# for each scored residue in model a list of indices describing the
@@ -858,7 +857,7 @@ class lDDTScorer:
# set, it should be far away from any position in target (or at least
# more than inclusion_radius).
max_pos = self.target.bounds.GetMax()
- max_coordinate = max(max_pos[0], max_pos[1], max_pos[2])
+ max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2]))
max_coordinate += 2 * self.inclusion_radius
pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate
--
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