Changeset 47d041 for src/Tesselation/ellipsoid.cpp

Timestamp:

Nov 3, 2011, 7:44:01 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

41a467

Parents:

50e4e5

git-author:

Frederik Heber <heber@…> (10/27/11 11:53:58)

git-committer:

Frederik Heber <heber@…> (11/03/11 19:44:01)

Message:

HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and ELOG().

• Replaced DoLog(.) && (Log() << Verbose(.) << ... << std::endl) by Log(., ...).
• Replaced Log() << Verbose(.) << .. << by Log(., ...)
• on multiline used stringstream to generate and message which was finally used in LOG(., output.str())
• there should be no more occurence of Log(). LOG() and ELOG() must be used instead.
• Eventually, this will allow for storing all errors and re-printing them on program exit which would be very helpful to ascertain error-free runs for the user.

File:

• src/Tesselation/ellipsoid.cpp (modified) (26 diffs)

src/Tesselation/ellipsoid.cpp

@@ -55 +55 @@
   double psi,theta,phi; // euler angles in ZX'Z'' convention
 
-  //Log() << Verbose(3) << "Begin of SquaredDistanceToEllipsoid" << endl;
+  //LOG(3, "Begin of SquaredDistanceToEllipsoid");
 
   for(int i=0;i<3;i++)
@@ -62 +62 @@
   // 1. translate coordinate system so that ellipsoid center is in origin
   RefPoint = helper = x - EllipsoidCenter;
-  //Log() << Verbose(4) << "Translated given point is at " << RefPoint << "." << endl;
+  //LOG(4, "Translated given point is at " << RefPoint << ".");
 
   // 2. transform coordinate system by inverse of rotation matrix and of diagonal matrix
@@ -79 +79 @@
   helper *= Matrix;
   helper.ScaleAll(InverseLength);
-  //Log() << Verbose(4) << "Transformed RefPoint is at " << helper << "." << endl;
+  //LOG(4, "Transformed RefPoint is at " << helper << ".");
 
   // 3. construct intersection point with unit sphere and ray between origin and x
   helper.Normalize(); // is simply normalizes vector in distance direction
-  //Log() << Verbose(4) << "Transformed intersection is at " << helper << "." << endl;
+  //LOG(4, "Transformed intersection is at " << helper << ".");
 
   // 4. transform back the constructed intersection point
@@ -100 +100 @@
   Matrix.set(2,2, cos(theta));
   helper *= Matrix;
-  //Log() << Verbose(4) << "Intersection is at " << helper << "." << endl;
+  //LOG(4, "Intersection is at " << helper << ".");
 
   // 5. determine distance between backtransformed point and x
   distance = RefPoint.DistanceSquared(helper);
-  //Log() << Verbose(4) << "Squared distance between intersection and RefPoint is " << distance << "." << endl;
+  //LOG(4, "Squared distance between intersection and RefPoint is " << distance << ".");
 
   return distance;
-  //Log() << Verbose(3) << "End of SquaredDistanceToEllipsoid" << endl;
+  //LOG(3, "End of SquaredDistanceToEllipsoid");
 };
 
@@ -149 +149 @@
   }
 
-  //Log() << Verbose(0) << "Current summed distance is " << SumDistance << "." << endl;
+  //LOG(0, "Current summed distance is " << SumDistance << ".");
   return SumDistance;
 };
@@ -163 +163 @@
 {
   int status = GSL_SUCCESS;
-  DoLog(2) && (Log() << Verbose(2) << "Begin of FitPointSetToEllipsoid " << endl);
+  LOG(2, "Begin of FitPointSetToEllipsoid ");
   if (N >= 3) { // check that enough points are given (9 d.o.f.)
     struct EllipsoidMinimisation par;
@@ -216 +216 @@
           EllipsoidAngle[i] = gsl_vector_get (s->x, i+6);
         }
-        DoLog(4) && (Log() << Verbose(4) << setprecision(3) << "Converged fit at: " << *EllipsoidCenter << ", lengths " << EllipsoidLength[0] << ", " << EllipsoidLength[1] << ", " << EllipsoidLength[2] << ", angles " << EllipsoidAngle[0] << ", " << EllipsoidAngle[1] << ", " << EllipsoidAngle[2] << " with summed distance " << s->fval << "." << endl);
+        LOG(4, setprecision(3) << "Converged fit at: " << *EllipsoidCenter << ", lengths " << EllipsoidLength[0] << ", " << EllipsoidLength[1] << ", " << EllipsoidLength[2] << ", angles " << EllipsoidAngle[0] << ", " << EllipsoidAngle[1] << ", " << EllipsoidAngle[2] << " with summed distance " << s->fval << ".");
       }
 
@@ -226 +226 @@
 
   } else {
-    DoLog(3) && (Log() << Verbose(3) << "Not enough points provided for fit to ellipsoid." << endl);
+    LOG(3, "Not enough points provided for fit to ellipsoid.");
     return false;
   }
-  DoLog(2) && (Log() << Verbose(2) << "End of FitPointSetToEllipsoid" << endl);
+  LOG(2, "End of FitPointSetToEllipsoid");
   if (status == GSL_SUCCESS)
     return true;
@@ -252 +252 @@
   int index;
   TesselPoint *Candidate = NULL;
-  DoLog(2) && (Log() << Verbose(2) << "Begin of PickRandomPointSet" << endl);
+  LOG(2, "Begin of PickRandomPointSet");
 
   // allocate array
@@ -258 +258 @@
     x = new Vector[PointsToPick];
   } else {
-    DoeLog(2) && (eLog()<< Verbose(2) << "Given pointer to vector array seems already allocated." << endl);
+    ELOG(2, "Given pointer to vector array seems already allocated.");
   }
 
@@ -282 +282 @@
     for(int i=0;i<NDIM;i++) // pick three random indices
       LC->n[i] = ((int)random() % LC->N[i]);
-    DoLog(2) && (Log() << Verbose(2) << "INFO: Center cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " ... ");
+    LOG(2, "INFO: Center cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << ".");
     // get random cell
     const TesselPointSTLList *List = LC->GetCurrentCell();
@@ -288 +288 @@
       continue;
     }
-    DoLog(2) && (Log() << Verbose(2) << "with No. " << LC->index << "." << endl);
-
-    DoLog(2) && (Log() << Verbose(2) << "LC Intervals:");
+    LOG(2, "INFO: Cell index is No. " << LC->index << ".");
+
+    if (DoLog(2)) {
+      std::stringstream output;
+      output << "LC Intervals:";
+      for (int i=0;i<NDIM;i++)
+        output << " [" << Nlower[i] << "," << Nupper[i] << "] ";
+      LOG(2, output.str());
+    }
+
     for (int i=0;i<NDIM;i++) {
       Nlower[i] = ((LC->n[i]-1) >= 0) ? LC->n[i]-1 : 0;
       Nupper[i] = ((LC->n[i]+1) < LC->N[i]) ? LC->n[i]+1 : LC->N[i]-1;
-      DoLog(0) && (Log() << Verbose(0) << " [" << Nlower[i] << "," << Nupper[i] << "] ");
-    }
-    DoLog(0) && (Log() << Verbose(0) << endl);
+    }
 
     // count whether there are sufficient atoms in this cell+neighbors
@@ -306 +311 @@
           PointsLeft += List->size();
         }
-    DoLog(2) && (Log() << Verbose(2) << "There are " << PointsLeft << " atoms in this neighbourhood." << endl);
+    LOG(2, "There are " << PointsLeft << " atoms in this neighbourhood.");
     if (PointsLeft < PointsToPick) {  // ensure that we can pick enough points in its neighbourhood at all.
       continue;
@@ -317 +322 @@
       current = PickedAtomNrs.find(index);  // not present?
       if (current == PickedAtomNrs.end()) {
-        //Log() << Verbose(2) << "Picking atom Nr. " << index << "." << endl;
+        //LOG(2, "Picking atom Nr. " << index << ".");
         PickedAtomNrs.insert(index);
       }
@@ -329 +334 @@
         for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
           const TesselPointSTLList *List = LC->GetCurrentCell();
-//          Log() << Verbose(2) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << " containing " << List->size() << " points." << endl;
+//          LOG(2, "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << " containing " << List->size() << " points.");
           if (List != NULL) {
 //            if (List->begin() != List->end())
-//              Log() << Verbose(2) << "Going through candidates ... " << endl;
+//              LOG(2, "Going through candidates ... ");
 //            else
-//              Log() << Verbose(2) << "Cell is empty ... " << endl;
+//              LOG(2, "Cell is empty ... ");
             for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
               if ((current != PickedAtomNrs.end()) && (*current == index)) {
                 Candidate = (*Runner);
-                DoLog(2) && (Log() << Verbose(2) << "Current picked node is " << (*Runner)->getName() << " with index " << index << "." << endl);
+                LOG(2, "Current picked node is " << (*Runner)->getName() << " with index " << index << ".");
                 x[PointsPicked++] = Candidate->getPosition();    // we have one more atom picked
                 current++;    // next pre-picked atom
@@ -345 +350 @@
             }
 //          } else {
-//            Log() << Verbose(2) << "List for this index not allocated!" << endl;
+//            LOG(2, "List for this index not allocated!");
           }
         }
-    DoLog(2) && (Log() << Verbose(2) << "The following points were picked: " << endl);
+    LOG(2, "The following points were picked: ");
     for (size_t i=0;i<PointsPicked;i++)
-      DoLog(2) && (Log() << Verbose(2) << x[i] << endl);
+      LOG(2, x[i]);
     if (PointsPicked == PointsToPick)  // break out of loop if we have all
       break;
   } while(1);
 
-  DoLog(2) && (Log() << Verbose(2) << "End of PickRandomPointSet" << endl);
+  LOG(2, "End of PickRandomPointSet");
 };
 
@@ -370 +375 @@
   double value, threshold;
   PointMap *List = &T->PointsOnBoundary;
-  DoLog(2) && (Log() << Verbose(2) << "Begin of PickRandomPointSet" << endl);
+  LOG(2, "Begin of PickRandomPointSet");
 
   // allocate array
@@ -376 +381 @@
     x = new Vector[PointsToPick];
   } else {
-    DoeLog(2) && (eLog()<< Verbose(2) << "Given pointer to vector array seems already allocated." << endl);
+    ELOG(2, "Given pointer to vector array seems already allocated.");
   }
 
@@ -386 +391 @@
       threshold = 1. - (double)(PointsToPick - PointsPicked)/(double)PointsLeft;
       value = (double)random()/(double)(rng_max-rng_min);
-      //Log() << Verbose(3) << "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": ";
       if (value > threshold) {
         x[PointsPicked] = (Runner->second->node->getPosition());
         PointsPicked++;
-        //Log() << Verbose(0) << "IN." << endl;
+        //LOG(3, "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": IN.");
       } else {
-        //Log() << Verbose(0) << "OUT." << endl;
+        //LOG(3, "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": OUT.");
       }
       PointsLeft--;
     }
-  DoLog(2) && (Log() << Verbose(2) << "The following points were picked: " << endl);
+  LOG(2, "The following points were picked: ");
   for (size_t i=0;i<PointsPicked;i++)
-    DoLog(3) && (Log() << Verbose(3) << x[i] << endl);
-
-  DoLog(2) && (Log() << Verbose(2) << "End of PickRandomPointSet" << endl);
+    LOG(3, x[i]);
+
+  LOG(2, "End of PickRandomPointSet");
 };
 
@@ -420 +424 @@
   double EllipsoidAngle[3];
   double distance, MaxDistance, MinDistance;
-  DoLog(0) && (Log() << Verbose(0) << "Begin of FindDistributionOfEllipsoids" << endl);
+  LOG(0, "Begin of FindDistributionOfEllipsoids");
 
   // construct center of gravity of boundary point set for initial ellipsoid center
@@ -427 +431 @@
     Center += (Runner->second->node->getPosition());
   Center.Scale(1./T->PointsOnBoundaryCount);
-  DoLog(1) && (Log() << Verbose(1) << "Center is at " << Center << "." << endl);
+  LOG(1, "Center is at " << Center << ".");
 
   // Output header
@@ -435 +439 @@
   // loop over desired number of parameter sets
   for (;number >0;number--) {
-    DoLog(1) && (Log() << Verbose(1) << "Determining data set " << number << " ... " << endl);
+    LOG(1, "Determining data set " << number << " ... ");
     // pick the point set
     x = NULL;
@@ -451 +455 @@
         MinDistance = distance;
     }
-    //Log() << Verbose(2) << "MinDistance " << MinDistance << ", MaxDistance " << MaxDistance << "." << endl;
+    //LOG(2, "MinDistance " << MinDistance << ", MaxDistance " << MaxDistance << ".");
     EllipsoidCenter = Center;  // use Center of Gravity as initial center of ellipsoid
     for (int i=0;i<3;i++)
@@ -461 +465 @@
     // fit the parameters
     if (FitPointSetToEllipsoid(x, N, &EllipsoidCenter, &EllipsoidLength[0], &EllipsoidAngle[0])) {
-      DoLog(1) && (Log() << Verbose(1) << "Picking succeeded!" << endl);
+      LOG(1, "Picking succeeded!");
       // output obtained parameter set
       output << number << "\t";
@@ -472 +476 @@
       output << endl;
     } else { // increase N to pick one more
-      DoLog(1) && (Log() << Verbose(1) << "Picking failed!" << endl);
+      LOG(1, "Picking failed!");
       number++;
     }
@@ -480 +484 @@
   output.close();
 
-  DoLog(0) && (Log() << Verbose(0) << "End of FindDistributionOfEllipsoids" << endl);
-};
+  LOG(0, "End of FindDistributionOfEllipsoids");
+};