Changeset 82e5fb for src/Potentials/PotentialTrainer.cpp

Timestamp:

May 25, 2021, 11:04:50 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

91793c

Parents:

889067e

git-author:

Frederik Heber <frederik.heber@…> (05/25/21 21:55:59)

git-committer:

Frederik Heber <frederik.heber@…> (05/25/21 23:04:50)

Message:

Added option error-file to fit potential actions.

• DOCU: Added option to userguide.
• TESTS: Added option to FitCompoundPotential regression test.

File:

• src/Potentials/PotentialTrainer.cpp (modified) (2 diffs)

src/Potentials/PotentialTrainer.cpp

@@ -71 +71 @@
     const HomologyGraph &_graph,
     const boost::filesystem::path &_trainingfile,
+    const boost::filesystem::path &_errorfile,
     const unsigned int _maxiterations,
     const double _threshold,
@@ -180 +181 @@
     TrainingData::L2ErrorConfigurationIndexMap_t WorseFragmentMap =
         data.getWorstFragmentMap(model, fragmentrange);
-    LOG(0, "RESULT: WorstFragmentMap " << WorseFragmentMap << ".");
-
+    if (_errorfile.string().empty()) {
+      LOG(0, "RESULT: WorstFragmentMap " << WorseFragmentMap << ".");
+    } else {
+      std::ofstream errorstream(_errorfile.string().c_str());
+      if (errorstream.good()) {
+        LOG(3, "DEBUG: Writing error data to file " <<
+            _errorfile.string() << ".");
+        errorstream << "step\terror" << std::endl;
+        // resort into step as key
+        typedef std::map< size_t, double > step_error_t;
+        step_error_t step_error;
+        for (TrainingData::L2ErrorConfigurationIndexMap_t::const_reverse_iterator iter = WorseFragmentMap.rbegin();
+            iter != WorseFragmentMap.rend(); ++iter)
+          step_error.insert( std::make_pair(iter->second, iter->first) );
+        for (step_error_t::const_iterator iter = step_error.begin();
+            iter != step_error.end(); ++iter)
+          errorstream << iter->first << "\t" << iter->second << std::endl;
+      }
+      errorstream.close();
+    }
   }