Changeset 346b0c for src/Fragmentation/Summation/Containers

Timestamp:

Mar 20, 2017, 2:54:42 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FitPartialCharges_GlobalError, PartialCharges_OrthogonalSummation

Children:

5b3781

Parents:

dbd841

git-author:

Frederik Heber <heber@…> (06/12/16 14:28:29)

git-committer:

Frederik Heber <heber@…> (03/20/17 14:54:42)

Message:

Extracted IndexedValue from IndexedVectors.

• we may now sum up indexed values of arbitrary type, i.e. an arbitrary class that fulfills a certain interface, and each instance connected to a specific index (within index sets).
• added detail::force where std::vector<double> is specialized for three components.
• IndexedVectors is now a specialization of IndexedValue for detail::force.
• adapated usage signatures in AnalyseFragmentationResultsAction, InterfaceVMGJob, and MPQCCommandJob.
• slight changes in IndexedVectorsUnitTest because boost::assign is no longer used for detail::force.

File:

• src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -266 +266 @@
       if (hasLongRangeForces()) {
         VMGDataLongRangeForceMap_t forceinstance;
-        IndexedVectors fullforces( fullindices, fullsolutionData[level-1].forces);
+        IndexedVectors::values_t fullforcevalues(
+            fullsolutionData[level-1].forces.begin(), fullsolutionData[level-1].forces.end());
+        IndexedVectors fullforces( fullindices, fullforcevalues);
         IndexedVectors longrangeforces =
             boost::fusion::at_key<VMGDataFused::forces>(Result_ForceLongRange_fused[level-1]);