From d21601228e428809060158c5fb59a68e9f5b58d3 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 29 Aug 2023 15:50:10 +0200
Subject: [PATCH] ICS/IPS scores: guard against 0-divisions
---
modules/mol/alg/pymod/contact_score.py | 33 ++++++++++++++++++--------
1 file changed, 23 insertions(+), 10 deletions(-)
diff --git a/modules/mol/alg/pymod/contact_score.py b/modules/mol/alg/pymod/contact_score.py
index 256ff4d8f..802a2e7c1 100644
--- a/modules/mol/alg/pymod/contact_score.py
+++ b/modules/mol/alg/pymod/contact_score.py
@@ -226,12 +226,8 @@ class ContactEntity:
hr2.strip("\u0000")))
def _SetupInterfaceResidues(self):
- self._interface_residues = dict()
+ self._interface_residues = {cname: set() for cname in self.chain_names}
for k,v in self.contacts.items():
- if k[0] not in self._interface_residues:
- self._interface_residues[k[0]] = set()
- if k[1] not in self._interface_residues:
- self._interface_residues[k[1]] = set()
for item in v:
self._interface_residues[k[0]].add(item[0])
self._interface_residues[k[1]].add(item[1])
@@ -278,7 +274,10 @@ class ContactScorerResultICS:
:type: :class:`int`
"""
- return self._n_intersection / self._n_mdl_contacts
+ if self._n_mdl_contacts != 0:
+ return self._n_intersection / self._n_mdl_contacts
+ else:
+ return 0.0
@property
def recall(self):
@@ -288,7 +287,10 @@ class ContactScorerResultICS:
:type: :class:`int`
"""
- return self._n_intersection / self._n_trg_contacts
+ if self._n_trg_contacts != 0:
+ return self._n_intersection / self._n_trg_contacts
+ else:
+ return 0.0
@property
def ics(self):
@@ -300,7 +302,12 @@ class ContactScorerResultICS:
"""
p = self.precision
r = self.recall
- return 2*p*r/(p+r)
+ nominator = p*r
+ denominator = p + r
+ if denominator != 0.0:
+ return 2*nominator/denominator
+ else:
+ return 0.0
class ContactScorerResultIPS:
"""
@@ -337,7 +344,10 @@ class ContactScorerResultIPS:
:type: :class:`int`
"""
- return self._n_intersection / self._n_mdl_int_res
+ if self._n_mdl_int_res != 0:
+ return self._n_intersection / self._n_mdl_int_res
+ else:
+ return 0.0
@property
def recall(self):
@@ -348,7 +358,10 @@ class ContactScorerResultIPS:
:type: :class:`int`
"""
- return self._n_intersection / self._n_trg_int_res
+ if self._n_trg_int_res != 0:
+ return self._n_intersection / self._n_trg_int_res
+ else:
+ return 0.0
@property
def ips(self):
--
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