From 2a1e7d3dfa43f41680aaac6e9b7f1cb98e06f483 Mon Sep 17 00:00:00 2001
From: Gareth Aneurin Tribello <garethtribello@gareths-mbp.mp.qub.ac.uk>
Date: Tue, 16 Jul 2024 10:14:29 +0100
Subject: [PATCH] Ensuring derivatives are not added in ContactMap when they
 are not required

---
 src/adjmat/ContactMatrix.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/adjmat/ContactMatrix.cpp b/src/adjmat/ContactMatrix.cpp
index 81d7871280..1f6b8c0df3 100644
--- a/src/adjmat/ContactMatrix.cpp
+++ b/src/adjmat/ContactMatrix.cpp
@@ -113,6 +113,7 @@ double ContactMatrix::calculateWeight( const Vector& pos1, const Vector& pos2, c
   if( mod2<epsilon ) return 0.0;  // Atoms can't be bonded to themselves
   double dfunc, val = switchingFunction.calculateSqr( mod2, dfunc );
   if( val<epsilon ) return 0.0;
+  if( doNotCalculateDerivatives() ) return val;
   addAtomDerivatives( 0, (-dfunc)*distance, myvals );
   addAtomDerivatives( 1, (+dfunc)*distance, myvals );
   addBoxDerivatives( (-dfunc)*Tensor(distance,distance), myvals );