From 36ab29ea673f2bf244230179fcd862919e67a7b7 Mon Sep 17 00:00:00 2001 From: Tristan Youngs Date: Fri, 16 Feb 2018 10:57:24 +0000 Subject: [PATCH] Reordering atoms now employs bond type info in created NETA structures. --- src/model/selection.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/model/selection.cpp b/src/model/selection.cpp index 5f507d87f..be3da73a9 100644 --- a/src/model/selection.cpp +++ b/src/model/selection.cpp @@ -321,7 +321,7 @@ void Model::reorderSelectedAtoms() // Create a basic NETA description for this atom, with a 10 degree tolerance on the torsions neta = rj->data.add(); - neta->createBasic(rj->item, false, 10.0); + neta->createBasic(rj->item, true, 10.0); } // Test the atom types... @@ -395,7 +395,7 @@ void Model::reorderSelectedAtoms() else { neta = rj->data.add(); - neta->createBasic(rj->item, false, rj->data.nItems() * 10.0); + neta->createBasic(rj->item, true, rj->data.nItems() * 10.0); Messenger::print("Created neta for reference atom %i with torsion tolerance of %f", referenceId, rj->data.nItems()*10.0); } }