From cabeb0889e20a504a8056217195d4a4b488ca47b Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Sat, 31 Mar 2018 22:31:26 +0200
Subject: [PATCH] Handle the case when atoms are on top of each other
Do the same as NACCESS: assign 0.0
---
modules/mol/alg/src/accessibility.cc | 5 +++++
1 file changed, 5 insertions(+)
diff --git a/modules/mol/alg/src/accessibility.cc b/modules/mol/alg/src/accessibility.cc
index a1becdd7f..276b53ba2 100644
--- a/modules/mol/alg/src/accessibility.cc
+++ b/modules/mol/alg/src/accessibility.cc
@@ -203,6 +203,11 @@ Real GetAtomAccessibilityNACCESS(Real x_pos, Real y_pos, Real z_pos,
Real a = x_pos - x[i];
Real b = y_pos - y[i];
Real c = a*a + b*b;
+
+ if(c == Real(0.0)) {
+ return 0.0;
+ }
+
dx[i] = a;
dy[i] = b;
dsqr[i] = c;
--
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