Changeset e3e4ce

Timestamp:

Jun 9, 2016, 6:32:24 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

e2fd2c

Parents:

634db9

git-author:

Frederik Heber <heber@…> (05/29/16 17:05:43)

git-committer:

Frederik Heber <heber@…> (06/09/16 18:32:24)

Message:

AnalyseFragmentationResultsAction now uses downsampled charge grids from results container.

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -64 +64 @@
 #include "Atom/atom.hpp"
 #include "Element/element.hpp"
+#include "Fragmentation/Exporters/ExportGraph_ToJobs.hpp"
 #include "Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp"
 #include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
@@ -82 +83 @@
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
 #include "Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp"
+#include "Fragmentation/Summation/Containers/GridDownsampler.hpp"
 #include "Fragmentation/Summation/Containers/VMGData.hpp"
 #include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
@@ -660 +662 @@
     }
 
-    FragmentationChargeDensity summedChargeDensity(shortrangedata,keysets);
+    std::map<JobId_t, VMGData> longrangeData = container.getLongRangeResults();
+
+    const std::map<JobId_t, MPQCData> *shortrangedata_downsampled =
+        &container.getDownsampledShortRangeResults();
+    if (shortrangedata_downsampled->empty()) {
+      ELOG(2, "Downsampled charge grids are missing, probably an older version result file? Downsampling ourselves.");
+      static std::map<JobId_t, MPQCData> downsampled_shortrangedata;
+      downsampled_shortrangedata.clear();
+      ASSERT( !longrangeData.empty(),
+          "FragmentationAnalyseFragmentationResultsAction::performCall() - longrangeData is empty?");
+      // get required level from longrange full potential solution
+      const int level = longrangeData.rbegin()->second.sampled_potential.level;
+      SamplingGridProperties domain(ExportGraph_ToJobs::getDomainGrid(level));
+      GridDownsampler::downsample(shortrangedata, domain, downsampled_shortrangedata);
+      shortrangedata_downsampled = &downsampled_shortrangedata;
+      ASSERT( !shortrangedata_downsampled->empty(),
+          "FragmentationAnalyseFragmentationResultsAction::performCall() - downsampled data still empty?");
+    }
+    FragmentationChargeDensity summedChargeDensity(*shortrangedata_downsampled, keysets);
     const std::vector<SamplingGrid> full_sample = summedChargeDensity.getFullSampledGrid();
 
-    std::map<JobId_t, VMGData> longrangeData = container.getLongRangeResults();
     // remove full solution corresponding to full_sample from map (must be highest ids), has to be treated extra
     std::map<JobId_t, VMGData>::iterator iter = longrangeData.end();
@@ -694 +713 @@
 
     FragmentationLongRangeResults longrangeresults(
-        shortrangedata,longrangeData,keysets, forcekeysets);
+        shortrangedata, longrangeData, keysets, forcekeysets);
     longrangeresults(
         shortrangedata,