Changeset a8961d for src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

Timestamp:

Jun 21, 2017, 8:01:27 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

IndependentFragmentGrids_Sole_NN_Calculation

Parents:

3fb9ab

git-author:

Frederik Heber <heber@…> (08/19/16 05:27:39)

git-committer:

Frederik Heber <frederik.heber@…> (06/21/17 08:01:27)

Message:

Fixing long-range energy calculations and contribution summation.

• we now calculate e-e+e-n and n-n separately. From the sampled_potential we recover e-e, and vmg delivers e-n. The second calculation yields n-n.
• we need to sum forces from electronic contribution and from second run with nuclei contribution.
• we need to sum the potentials for later fitting partial charges.

File:

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

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -392 +392 @@
       value.potential_distribution =
           boost::fusion::at_key<VMGDataFused::both_sampled_potential>(potentialiter->second.second); // contributions
-//      // and re-average to zero (integral is times volume_element which we don't need here)
-//      const double sum =
-//          std::accumulate(
-//              value.potential_distribution.sampled_grid.begin(),
-//              value.potential_distribution.sampled_grid.end(),
-//              0.);
-//      const double offset = sum/(double)value.potential_distribution.sampled_grid.size();
-//      for (SamplingGrid::sampledvalues_t::iterator iter = value.potential_distribution.sampled_grid.begin();
-//          iter != value.potential_distribution.sampled_grid.end();
-//          ++iter)
-//        *iter -= offset;
+      value.potential_distribution +=
+          boost::fusion::at_key<VMGDataFused::sampled_potential>(potentialiter->second.second); // contributions
+      // and re-average to zero (integral is times volume_element which we don't need here)
+      const double sum =
+          std::accumulate(
+              value.potential_distribution.sampled_grid.begin(),
+              value.potential_distribution.sampled_grid.end(),
+              0.);
+      const double offset = sum/(double)value.potential_distribution.sampled_grid.size();
+      for (SamplingGrid::sampledvalues_t::iterator iter = value.potential_distribution.sampled_grid.begin();
+          iter != value.potential_distribution.sampled_grid.end();
+          ++iter)
+        *iter -= offset;
 #else
       ELOG(2, "Long-range information in homology desired but long-range analysis capability not compiled in.");