Changeset eb40e3

Timestamp:

Oct 10, 2016, 12:35:01 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPartialCharges

Children:

eaf08f

Parents:

fdc567

Message:

tempcommit: Merge with 4d08b7c

File:

• src/Actions/PotentialAction/FitFragmentPartialChargesAction.cpp (modified) (3 diffs)

src/Actions/PotentialAction/FitFragmentPartialChargesAction.cpp

@@ -377 +377 @@
 
   // get results from container
-  FragmentationResultContainer& container = FragmentationResultContainer::getInstance();
+  FragmentationResultContainer& resultscontainer = FragmentationResultContainer::getInstance();
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
-  const bool DoLongrange = container.areFullRangeResultsPresent();
+  const bool DoLongrange = resultscontainer.areFullRangeResultsPresent();
   if (!DoLongrange) {
     ELOG(1, "FragmentationResultContainer does not contain long-range results, cannot fit partial charges.");
@@ -385 +385 @@
   }
 
-  if (container.getKeySets().KeySets.empty()) {
+  if (resultscontainer.getKeySets().KeySets.empty()) {
     STATUS("There are no results in the container.");
     return Action::failure;
@@ -398 +398 @@
   const bool status = getPartialChargesForAllIndexSets(
       fittedcharges_per_fragment,
-      container,
+      resultscontainer,
       fragments,
       params.radius.get(),