Changeset 346b0c for src/Fragmentation/Summation/Converter

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/Converter/DataConverter.hpp (modified) (2 diffs)

src/Fragmentation/Summation/Converter/DataConverter.hpp

@@ -27 +27 @@
 
 #include "Fragmentation/KeySetsContainer.hpp"
+#include "Fragmentation/Summation/SetValues/detail.hpp"
 #include "Fragmentation/Summation/SetValues/Eigenvalues.hpp"
 #include "Fragmentation/Summation/SetValues/Histogram.hpp"
@@ -139 +140 @@
     }
     IndexedVectors::indices_t indices(arrayiter->begin(), arrayiter->end());
+    IndexedVectors::values_t values(extractedData.forces.begin(), extractedData.forces.end());
     boost::fusion::at_key<typename dataforcefused::forces>(instance) =
-        IndexedVectors(indices, extractedData.forces);
+        IndexedVectors(indices, values);
     Data_Force_fused.insert( std::make_pair(dataiter->first, instance) );
   }