Changeset 8a2398 for src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

Timestamp:

Sep 1, 2016, 2:11:53 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Gui_Fixes

Children:

622f71

Parents:

85056e

Message:

FIX: HomologyGraph's getNodeFromSet() and getEdgesFromSet ignored saturation hydrogens.

• we need to add hydrogen bonds times bond degree for every non-member encountered in the bond list in both edges and hydrogens. Otherwise, we get HomologyGraphs such as "[Z6,E0]" instead of "4x[Z1,E1], 1x[Z6,E4]" for a CH4 fragment.
• this came up when we tried to fit a CH morse potential for the larger bio molecule 1KDF.

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -306 +306 @@
   const IndexSetContainer::Container_t &Indices = shortrangeresults.getContainer();
   const IndexSetContainer::Container_t &ForceIndices = ForceContainer->getContainer();
+  ASSERT( Indices.size() == ForceIndices.size(),
+      "appendToHomologies() - Indices ("+toString(Indices.size())
+      +") and ForceIndices ("+toString(ForceIndices.size())+") sizes differ.");
   IndexSetContainer::Container_t::const_iterator iter = Indices.begin();
   IndexSetContainer::Container_t::const_iterator forceiter = ForceIndices.begin();