From ec7489455d592d21912c2cca2c804f565f61a748 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Fri, 26 Apr 2024 18:09:25 +0200
Subject: [PATCH] find membrane: guard against cases with zero solvent
accessibilities
There are structures with only atoms that lie on top of each other.
This is typically a fuckup but hey, better a nice error than the segfault
that would be caused by this...
---
modules/mol/alg/src/find_membrane.cc | 15 +++++++++++++++
1 file changed, 15 insertions(+)
diff --git a/modules/mol/alg/src/find_membrane.cc b/modules/mol/alg/src/find_membrane.cc
index 8669efd8a..d3ebede1b 100644
--- a/modules/mol/alg/src/find_membrane.cc
+++ b/modules/mol/alg/src/find_membrane.cc
@@ -986,6 +986,21 @@ FindMemParam FindMembrane(ost::mol::EntityView& ent,
"of heavy atoms!");
}
+ // number of atom position with non-zero accessibility is relevant too
+ int n_nonzero_asa = 0;
+ for(Real acc: asas) {
+ if(acc != 0.0) {
+ ++n_nonzero_asa;
+ }
+ }
+ if(n_nonzero_asa < 10) {
+ throw ost::Error("Cannot detect membrane with such a low number of "
+ "atoms with non-zero accessibility. Potential failure "
+ "mode: Atoms on top of each other result in zero "
+ "solvent accessibility (yes this happens).");
+ }
+
+
// we always optimizer along the z-axis.
// We therefore have to transform the positions. We use a rotation
// around the z-axis with subsequent rotation around the x-axis for this task
--
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