Changeset 634db9 for src/Actions

Timestamp:

Jun 9, 2016, 4:53:49 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

e3e4ce

Parents:

e3569c

git-author:

Frederik Heber <heber@…> (05/29/16 17:04:27)

git-committer:

Frederik Heber <heber@…> (06/09/16 16:53:49)

Message:

FragmentationResultContainer now also stores downsampled charge grids.

• serialization version of the ..Container is now 3.
• these are only stored when addFullResults() is called.

File:

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

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -76 +76 @@
 #include "Fragmentation/Automation/VMGDebugGridFragmentController.hpp"
 #include "Fragmentation/Automation/VMGFragmentController.hpp"
+#include "Fragmentation/Summation/Containers/GridDownsampler.hpp"
 #include "Fragmentation/Summation/Containers/VMGData.hpp"
 #include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
@@ -152 +153 @@
 }
 
-static void downsampleChargeData(
-    const std::map<JobId_t, MPQCData> &_shortrangedata,
-    const SamplingGridProperties &_domain,
-    std::map<JobId_t, MPQCData> &_shortrangedata_downsampled
-    )
-{
-  for (std::map<JobId_t, MPQCData>::const_iterator iter = _shortrangedata.begin();
-      iter != _shortrangedata.end(); ++iter) {
-    LOG(2, "INFO: Downsampling charge data from job " << iter->first);
-    MPQCData downsampled(_domain);
-    MPQCData::assignWithDownsampledGrid(downsampled, iter->second);
-    _shortrangedata_downsampled.insert( std::make_pair( iter->first, downsampled ) );
-  }
-}
-
 ActionState::ptr FragmentationFragmentationAutomationAction::performCall() {
   boost::asio::io_service io_service;
@@ -288 +274 @@
   std::map<JobId_t, MPQCData> shortrangedata_downsampled;
   SamplingGridProperties domain(ExportGraph_ToJobs::getDomainGrid(params.level.get()));
-  downsampleChargeData(shortrangedata, domain, shortrangedata_downsampled);
+  GridDownsampler::downsample(shortrangedata, domain, shortrangedata_downsampled);
   FragmentationChargeDensity summedChargeDensity(
       shortrangedata_downsampled,
@@ -429 +415 @@
     }
   }
-  container.addFullResults(keysets, forcekeysets, shortrangedata, longrangedata);
+  container.addFullResults(keysets, forcekeysets, shortrangedata, shortrangedata_downsampled, longrangedata);
   } else {
     container.addShortRangeResults(keysets, forcekeysets, shortrangedata);