Changeset 7e81ca for src/Fragmentation

Timestamp:

Sep 12, 2016, 2:03:15 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

946948

Parents:

6cb1cd

git-author:

Frederik Heber <heber@…> (05/10/16 20:35:40)

git-committer:

Frederik Heber <heber@…> (09/12/16 14:03:15)

Message:

Added Logging to SphericalPointDistribution for debugging.

Location:

src/Fragmentation/Exporters

Files:

• SphericalPointDistribution.cpp (modified) (11 diffs)
• SphericalPointDistribution.hpp (modified) (1 diff)

src/Fragmentation/Exporters/SphericalPointDistribution.cpp

@@ -106 +106 @@
 
   if (_Matching.size() > 1) {
-    // convert matching into two vectors to calculate distance among another
+    LOG(3, "INFO: Matching is " << _Matching);
 
     // calculate all pair-wise distances
@@ -127 +127 @@
       errors.second += gap*gap;
     }
-  }
+  } else
+    ELOG(2, "calculateErrorOfMatching() - Given matching is empty.");
+  LOG(3, "INFO: Resulting errors for matching (L1, L2): "
+      << errors.first << "," << errors.second << ".");
 
   return errors;
@@ -140 +143 @@
   IndexArray_t indices(_matchingindices.begin(), _matchingindices.end());
   std::sort(indices.begin(), indices.end());
+  LOG(4, "DEBUG: sorted matching is " << indices);
   IndexArray_t::const_iterator valueiter = indices.begin();
   SphericalPointDistribution::Polygon_t::const_iterator pointiter =
@@ -150 +154 @@
       remainingreturnpolygon.push_back(*pointiter);
   }
+  LOG(4, "DEBUG: remaining indices are " << remainingreturnpolygon);
 
   return remainingreturnpolygon;
@@ -177 +182 @@
       "rotatePolygon() - not exactly "+toString(3)+" angles given.");
   rotation.setRotation(_angles[0] * M_PI/180., _angles[1] * M_PI/180., _angles[2] * M_PI/180.);
+  LOG(4, "DEBUG: Rotation matrix is " << rotation);
 
   // apply rotation angles
@@ -209 +215 @@
     unsigned int _matchingsize)
 {
+  LOG(4, "DEBUG: Recursing with current matching " << _matching
+      << ", remaining indices " << _indices
+      << ", and sought size " << _matchingsize);
   //!> threshold for L1 error below which matching is immediately acceptable
   const double L1THRESHOLD = 1e-2;
   if (!_MCS.foundflag) {
+    LOG(3, "INFO: Current matching has size " << _matching.size() << " of " << _matchingsize);
     if (_matching.size() < _matchingsize) {
       // go through all indices
@@ -218 +228 @@
         // add index to matching
         _matching.push_back(*iter);
+        LOG(4, "DEBUG: Adding " << *iter << " to matching.");
         // remove index but keep iterator to position (is the next to erase element)
         IndexList_t::iterator backupiter = _indices.erase(iter);
@@ -231 +242 @@
       _MCS.foundflag = true;
     } else {
+      LOG(3, "INFO: Found matching " << _matching);
       // calculate errors
       std::pair<double, double> errors = calculateErrorOfMatching(
@@ -255 +267 @@
   VectorArray_t remainingold(_polygon.begin(), _polygon.end());
   VectorArray_t remainingnew(_newpolygon.begin(), _newpolygon.end());
+  LOG(3, "INFO: Matching old polygon " << _polygon
+      << " with new polygon " << _newpolygon);
 
   if (_polygon.size() > 0) {
@@ -276 +290 @@
       recurseMatchings(MCS, matching, indices, matchingsize);
     }
+    LOG(3, "INFO: Best matching is " << MCS.bestmatching);
 
     // determine rotation angles to align the two point distributions with
@@ -292 +307 @@
       oldCenter *= 1./(double)i;
       newCenter *= 1./(double)i;
+      LOG(3, "INFO: oldCenter is " << oldCenter << ", newCenter is " << newCenter);
 
       Vector direction(0.,0.,0.);

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -73 +73 @@
       );
 
-
   //!> default radius of the spherical distribution
   const double Bondlength;