Changeset a67d19 for src/molecule_geometry.cpp

Timestamp:

Apr 22, 2010, 2:00:03 PM (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:

299554

Parents:

6613ec

Message:

Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) << ...);

Most of the files are affected, but this is necessary as if DoLog() says verbosity is not enough, all the stream operators won"t get executed which saves substantial amount of computation time.

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

File:

• src/molecule_geometry.cpp (modified) (9 diffs)

src/molecule_geometry.cpp

@@ -280 +280 @@
               if ((fabs(tmp)) > BondDistance) {
                 flag = false;
-                Log() << Verbose(0) << "Hit: atom " << Walker->Name << " in bond " << *(*Runner) << " has to be shifted due to " << tmp << "." << endl;
+                DoLog(0) && (Log() << Verbose(0) << "Hit: atom " << Walker->Name << " in bond " << *(*Runner) << " has to be shifted due to " << tmp << "." << endl);
                 if (tmp > 0)
                   Translationvector.x[j] -= 1.;
@@ -291 +291 @@
         Testvector.MatrixMultiplication(matrix);
         Center.AddVector(&Testvector);
-        Log() << Verbose(1) << "vector is: ";
+        DoLog(1) && (Log() << Verbose(1) << "vector is: ");
         Testvector.Output();
-        Log() << Verbose(0) << endl;
+        DoLog(0) && (Log() << Verbose(0) << endl);
 #ifdef ADDHYDROGEN
         // now also change all hydrogens
@@ -303 +303 @@
             Testvector.MatrixMultiplication(matrix);
             Center.AddVector(&Testvector);
-            Log() << Verbose(1) << "Hydrogen vector is: ";
+            DoLog(1) && (Log() << Verbose(1) << "Hydrogen vector is: ");
             Testvector.Output();
-            Log() << Verbose(0) << endl;
+            DoLog(0) && (Log() << Verbose(0) << endl);
           }
         }
@@ -352 +352 @@
   }
   // print InertiaTensor for debugging
-  Log() << Verbose(0) << "The inertia tensor is:" << endl;
+  DoLog(0) && (Log() << Verbose(0) << "The inertia tensor is:" << endl);
   for(int i=0;i<NDIM;i++) {
     for(int j=0;j<NDIM;j++)
-      Log() << Verbose(0) << InertiaTensor[i*NDIM+j] << " ";
-    Log() << Verbose(0) << endl;
-  }
-  Log() << Verbose(0) << endl;
+      DoLog(0) && (Log() << Verbose(0) << InertiaTensor[i*NDIM+j] << " ");
+    DoLog(0) && (Log() << Verbose(0) << endl);
+  }
+  DoLog(0) && (Log() << Verbose(0) << endl);
 
   // diagonalize to determine principal axis system
@@ -370 +370 @@
 
   for(int i=0;i<NDIM;i++) {
-    Log() << Verbose(1) << "eigenvalue = " << gsl_vector_get(eval, i);
-    Log() << Verbose(0) << ", eigenvector = (" << evec->data[i * evec->tda + 0] << "," << evec->data[i * evec->tda + 1] << "," << evec->data[i * evec->tda + 2] << ")" << endl;
+    DoLog(1) && (Log() << Verbose(1) << "eigenvalue = " << gsl_vector_get(eval, i));
+    DoLog(0) && (Log() << Verbose(0) << ", eigenvector = (" << evec->data[i * evec->tda + 0] << "," << evec->data[i * evec->tda + 1] << "," << evec->data[i * evec->tda + 2] << ")" << endl);
   }
 
   // check whether we rotate or not
   if (DoRotate) {
-    Log() << Verbose(1) << "Transforming molecule into PAS ... ";
+    DoLog(1) && (Log() << Verbose(1) << "Transforming molecule into PAS ... ");
     // the eigenvectors specify the transformation matrix
     ActOnAllVectors( &Vector::MatrixMultiplication, (const double *) evec->data );
-    Log() << Verbose(0) << "done." << endl;
+    DoLog(0) && (Log() << Verbose(0) << "done." << endl);
 
     // summing anew for debugging (resulting matrix has to be diagonal!)
@@ -404 +404 @@
     }
     // print InertiaTensor for debugging
-    Log() << Verbose(0) << "The inertia tensor is:" << endl;
+    DoLog(0) && (Log() << Verbose(0) << "The inertia tensor is:" << endl);
     for(int i=0;i<NDIM;i++) {
       for(int j=0;j<NDIM;j++)
-        Log() << Verbose(0) << InertiaTensor[i*NDIM+j] << " ";
-      Log() << Verbose(0) << endl;
-    }
-    Log() << Verbose(0) << endl;
+        DoLog(0) && (Log() << Verbose(0) << InertiaTensor[i*NDIM+j] << " ");
+      DoLog(0) && (Log() << Verbose(0) << endl);
+    }
+    DoLog(0) && (Log() << Verbose(0) << endl);
   }
 
@@ -433 +433 @@
 
   // rotate on z-x plane
-  Log() << Verbose(0) << "Begin of Aligning all atoms." << endl;
+  DoLog(0) && (Log() << Verbose(0) << "Begin of Aligning all atoms." << endl);
   alpha = atan(-n->x[0]/n->x[2]);
-  Log() << Verbose(1) << "Z-X-angle: " << alpha << " ... ";
+  DoLog(1) && (Log() << Verbose(1) << "Z-X-angle: " << alpha << " ... ");
   while (ptr->next != end) {
     ptr = ptr->next;
@@ -451 +451 @@
   n->x[0] =  cos(alpha) * tmp +  sin(alpha) * n->x[2];
   n->x[2] = -sin(alpha) * tmp +  cos(alpha) * n->x[2];
-  Log() << Verbose(1) << "alignment vector after first rotation: ";
+  DoLog(1) && (Log() << Verbose(1) << "alignment vector after first rotation: ");
   n->Output();
-  Log() << Verbose(0) << endl;
+  DoLog(0) && (Log() << Verbose(0) << endl);
 
   // rotate on z-y plane
   ptr = start;
   alpha = atan(-n->x[1]/n->x[2]);
-  Log() << Verbose(1) << "Z-Y-angle: " << alpha << " ... ";
+  DoLog(1) && (Log() << Verbose(1) << "Z-Y-angle: " << alpha << " ... ");
   while (ptr->next != end) {
     ptr = ptr->next;
@@ -475 +475 @@
   n->x[2] = -sin(alpha) * tmp +  cos(alpha) * n->x[2];
 
-  Log() << Verbose(1) << "alignment vector after second rotation: ";
+  DoLog(1) && (Log() << Verbose(1) << "alignment vector after second rotation: ");
   n->Output();
-  Log() << Verbose(1) << endl;
-  Log() << Verbose(0) << "End of Aligning all atoms." << endl;
+  DoLog(1) && (Log() << Verbose(1) << endl);
+  DoLog(0) && (Log() << Verbose(0) << "End of Aligning all atoms." << endl);
 };