Changeset 58ed4a for src/analysis_correlation.cpp

Timestamp:

Mar 18, 2010, 11:33:54 AM (15 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:

b48ba6

Parents:

7ee87f

git-author:

Frederik Heber <heber@…> (03/18/10 10:26:55)

git-committer:

Frederik Heber <heber@…> (03/18/10 11:33:54)

Message:

Log() and eLog() are prepended by a DoLog()/DoeLog() construct.

• Most of the run time (95%) is spent on verbosity that it is discarded anyway due to a low verbosity setting. However, the operator << is evaluated from the right-hand side, hence the whole message is constructed and then thrown away.
• DoLog() and DoeLog() are new functions that check the verbosity beforehand and are used as follows: DoLog(2) && (Log() << verbose(2) << "message" << endl);

Signed-off-by: Frederik Heber <heber@…>

File:

• src/analysis_correlation.cpp (modified) (7 diffs)

src/analysis_correlation.cpp

@@ -36 +36 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    eLog() << Verbose(1) <<"No molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -42 +42 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
+      DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
       atom *Walker = (*MolWalker)->start;
       while (Walker->next != (*MolWalker)->end) {
@@ -92 +92 @@
 
   if (molecules->ListOfMolecules.empty()) {
-    eLog() << Verbose(1) <<"No molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     return outmap;
   }
@@ -100 +100 @@
       double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
-      eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
+      DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
       atom *Walker = (*MolWalker)->start;
       while (Walker->next != (*MolWalker)->end) {
@@ -257 +257 @@
 
   if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
-    eLog() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl;
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
     return outmap;
   }
@@ -333 +333 @@
                 checkX.AddVector(&periodicX);
                 checkX.MatrixMultiplication(FullMatrix);
-                triangle = Surface->FindClosestTriangleToVector(&checkX, LC);
-                distance = Surface->GetDistanceSquaredToTriangle(checkX, triangle);
+                TriangleIntersectionList Intersections(&checkX,Surface,LC);
+                distance = Intersections.GetSmallestDistance();
+                triangle = Intersections.GetClosestTriangle();
                 if ((ShortestDistance == -1.) || (distance < ShortestDistance)) {
                   ShortestDistance = distance;
@@ -341 +342 @@
               }
           // insert
-          ShortestDistance = sqrt(ShortestDistance);
           outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(ShortestDistance, pair<atom *, BoundaryTriangleSet*> (Walker, ShortestTriangle) ) );
           //Log() << Verbose(1) << "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << "." << endl;