Changeset 346b0c for src/Actions/FragmentationAction

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/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -586 +586 @@
 
 static void AddForces(
-    const IndexedVectors::indexedvectors_t &_forces,
+    const IndexedVectors::indexedvalues_t &_forces,
     const bool _IsAngstroem)
 {
-  for(IndexedVectors::indexedvectors_t::const_iterator iter = _forces.begin();
+  for(IndexedVectors::indexedvalues_t::const_iterator iter = _forces.begin();
       iter != _forces.end(); ++iter) {
     const IndexedVectors::index_t &index = iter->first;
-    const IndexedVectors::vector_t &forcevector = iter->second;
+    const IndexedVectors::value_t &forcevector = iter->second;
     ASSERT( forcevector.size() == NDIM,
         "printReceivedShortResults() - obtained force vector has incorrect dimension.");
@@ -683 +683 @@
   // adding obtained forces
   if ( const_cast<const World &>(World::getInstance()).getAllAtoms().size() != 0) {
-    const IndexedVectors::indexedvectors_t shortrange_forces =
+    const IndexedVectors::indexedvalues_t shortrange_forces =
         boost::fusion::at_key<MPQCDataFused::forces>(
             shortrangeresults.Result_Force_fused.back()
-            ).getVectors();
+            ).getValues();
     AddForces(shortrange_forces,IsAngstroem);
   } else {
@@ -756 +756 @@
     // add long-range forces
     if ( const_cast<const World &>(World::getInstance()).getAllAtoms().size() != 0) {
-      const IndexedVectors::indexedvectors_t longrange_forces =
+      const IndexedVectors::indexedvalues_t longrange_forces =
           boost::fusion::at_key<VMGDataFused::forces_longrange>(
               longrangeresults.Result_ForcesLongRangeIntegrated_fused.back()
-              ).getVectors();
+              ).getValues();
       AddForces(longrange_forces,IsAngstroem);
     } else {