Changeset 634db9

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.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (4 diffs)
• Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) (3 diffs)
• Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) (9 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);

src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp

@@ -46 +46 @@
     const KeySetsContainer &_forcekeysets,
     const shortrangedata_t &_shortrangedata,
+    const shortrangedata_t &_shortrangedata_downsampled,
     const longrangedata_t &_longrangedata
     )
@@ -60 +61 @@
       +toString(_keysets.KeySets.size())+") and shortrangedata ("+toString(_shortrangedata.size())
       +") differ in size.");
+  ASSERT( _keysets.KeySets.size() == _shortrangedata_downsampled.size(),
+      "FragmentationResultContainer::addFullResults() - keysets ("
+      +toString(_keysets.KeySets.size())+") and downsampled shortrangedata ("
+      +toString(_shortrangedata_downsampled.size())+") differ in size.");
+  // check that grids in longrangedata and shortrangedata_downsampled match
+#ifndef NDEBUG
+  {
+    ASSERT( _longrangedata.size() > 0,
+        "FragmentationResultContainer::addFullResults() - there are no long range results?");
+    const int longrange_level = _longrangedata.begin()->second.sampled_potential.level;
+    ASSERT( longrange_level == _longrangedata.begin()->second.both_sampled_potential.level,
+        "FragmentationResultContainer::addFullResults() - levels for nuclei-only and both differ?");
+    for (shortrangedata_t::const_iterator iter = _shortrangedata_downsampled.begin();
+        iter != _shortrangedata_downsampled.begin(); ++iter)
+      ASSERT( iter->second.sampled_grid.level == longrange_level,
+          "FragmentationResultContainer::addFullResults() - for job "
+          +toString(iter->first)+" level "+toString(iter->second.sampled_grid.level)
+          +" is not equal to long-range level "+toString(longrange_level));
+  }
+#endif
   // there are more results for longrangedata!
 //  ASSERT( _keysets.KeySets.size() == _longrangedata.size(),
@@ -68 +89 @@
   forcekeysets.insert(_forcekeysets);
   shortrangedata.insert(_shortrangedata.begin(), _shortrangedata.end());
+  shortrangedata_downsampled.insert(_shortrangedata_downsampled.begin(), _shortrangedata_downsampled.end());
   longrangedata.insert(_longrangedata.begin(), _longrangedata.end());
 }

src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp

@@ -73 +73 @@
    * Adds all the containers to the ones present in this instance.
    *
-   * \param _keysets
-   * \param _forcekeysetskeysets
-   * \param _shortrangedata
-   * \param _longrangedata
+   * \param _keysets container with the index set of each fragment
+   * \param _forcekeysetskeysets container with the extended index set per
+   *        fragment containing also all hydrogens
+   * \param _shortrangedata results from short-range calculations
+   * \param _shortrangedata downsampled short-range results to match long-range grid level
+   * \param _longrangedata results from long-range calculatoins
    */
   void addFullResults(
@@ -82 +84 @@
       const KeySetsContainer &_forcekeysets,
       const shortrangedata_t &_shortrangedata,
+      const shortrangedata_t &_shortrangedata_downsampled,
       const longrangedata_t &_longrangedata
       );
@@ -90 +93 @@
    * Adds all the containers to the ones present in this instance.
    *
-   * \param _keysets
-   * \param _forcekeysets
-   * \param _shortrangedata
+   * \param _keysets container with the index set of each fragment
+   * \param _forcekeysetskeysets container with the extended index set per
+   *        fragment containing also all hydrogens
+   * \param _shortrangedata results from short-range calculations
    */
   void addShortRangeResults(
@@ -140 +144 @@
   const FragmentationShortRangeResults::summedshortrange_t& getShortRangeSummedResults() const  { return summedshortrange; }
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
+  const shortrangedata_t& getDownsampledShortRangeResults() const  { return shortrangedata_downsampled; }
   const longrangedata_t& getLongRangeResults() const;
 #endif
@@ -156 +161 @@
   KeySetsContainer forcekeysets;
   //!> container for all short-range results
-  std::map<JobId_t, MPQCData> shortrangedata;
+  shortrangedata_t shortrangedata;
   //! container of all cycle keysets
   KeySetsContainer cycles;
@@ -163 +168 @@
 
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
+  //!> container for all short-range results with downsampled grids to match longrange grid level
+  shortrangedata_t shortrangedata_downsampled;
   //!> container for all long-range results
-  std::map<JobId_t, VMGData> longrangedata;
+  longrangedata_t longrangedata;
 #endif
 
@@ -182 +189 @@
       ar & summedshortrange;
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
+    if (version > 2)
+      ar & shortrangedata_downsampled;
     ar & longrangedata;
 #endif
@@ -197 +206 @@
       ar & summedshortrange;
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
+    if (version > 2)
+      ar & shortrangedata_downsampled;
     ar & longrangedata;
 #endif
@@ -204 +215 @@
 
 // version for serialized information associated to FragmentationResultContainer
-BOOST_CLASS_VERSION(FragmentationResultContainer, 2)
+BOOST_CLASS_VERSION(FragmentationResultContainer, 3)
 
 #endif /* FRAGMENTATIONRESULTCONTAINER_HPP_ */