Changeset a67d19 for src/molecule_dynamics.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_dynamics.cpp (modified) (13 diffs)

src/molecule_dynamics.cpp

@@ -207 +207 @@
     doubles++;
   if (doubles >0)
-    Log() << Verbose(2) << "Found " << doubles << " Doubles." << endl;
+    DoLog(2) && (Log() << Verbose(2) << "Found " << doubles << " Doubles." << endl);
   Free(&DoubleList);
 //  Log() << Verbose(2) << zeile1.str() << endl << zeile2.str() << endl;
@@ -249 +249 @@
     Params.DoubleList[Params.DistanceList[Walker->nr]->begin()->second->nr]++;            // increase this target's source count (>1? not injective)
     Params.DistanceIterators[Walker->nr] = Params.DistanceList[Walker->nr]->begin();    // and remember which one we picked
-    Log() << Verbose(2) << *Walker << " starts with distance " << Params.DistanceList[Walker->nr]->begin()->first << "." << endl;
+    DoLog(2) && (Log() << Verbose(2) << *Walker << " starts with distance " << Params.DistanceList[Walker->nr]->begin()->first << "." << endl);
   }
 };
@@ -277 +277 @@
       Params.DistanceIterators[Walker->nr] = NewBase;
       OldPotential = Potential;
-      Log() << Verbose(3) << "Found a new permutation, new potential is " << OldPotential << "." << endl;
+      DoLog(3) && (Log() << Verbose(3) << "Found a new permutation, new potential is " << OldPotential << "." << endl);
     }
   }
@@ -309 +309 @@
       performCriticalExit();
     }
-  Log() << Verbose(1) << "done." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "done." << endl);
 };
 
@@ -358 +358 @@
   Params.PenaltyConstants[2] = 1e+7;    // just a huge penalty
   // generate the distance list
-  Log() << Verbose(1) << "Allocating, initializting and filling the distance list ... " << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Allocating, initializting and filling the distance list ... " << endl);
   FillDistanceList(this, Params);
 
@@ -365 +365 @@
 
   // make the PermutationMap injective by checking whether we have a non-zero constants[2] term in it
-  Log() << Verbose(1) << "Making the PermutationMap injective ... " << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Making the PermutationMap injective ... " << endl);
   MakeInjectivePermutation(this, Params);
   Free(&Params.DoubleList);
 
   // argument minimise the constrained potential in this injective PermutationMap
-  Log() << Verbose(1) << "Argument minimising the PermutationMap." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Argument minimising the PermutationMap." << endl);
   OldPotential = 1e+10;
   round = 0;
   do {
-    Log() << Verbose(2) << "Starting round " << ++round << ", at current potential " << OldPotential << " ... " << endl;
+    DoLog(2) && (Log() << Verbose(2) << "Starting round " << ++round << ", at current potential " << OldPotential << " ... " << endl);
     OlderPotential = OldPotential;
     do {
@@ -424 +424 @@
             } else {
               Params.DistanceIterators[Runner->nr] = Rider;  // if successful also move the pointer in the iterator list
-              Log() << Verbose(3) << "Found a better permutation, new potential is " << Potential << " vs." << OldPotential << "." << endl;
+              DoLog(3) && (Log() << Verbose(3) << "Found a better permutation, new potential is " << Potential << " vs." << OldPotential << "." << endl);
               OldPotential = Potential;
             }
@@ -443 +443 @@
     } while (Walker->next != end);
   } while ((OlderPotential - OldPotential) > 1e-3);
-  Log() << Verbose(1) << "done." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "done." << endl);
 
 
@@ -466 +466 @@
 {
   /// evaluate forces (only the distance to target dependent part) with the final PermutationMap
-  Log() << Verbose(1) << "Calculating forces and adding onto ForceMatrix ... " << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Calculating forces and adding onto ForceMatrix ... " << endl);
   ActOnAllAtoms( &atom::EvaluateConstrainedForce, startstep, endstep, PermutationMap, Force );
-  Log() << Verbose(1) << "done." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "done." << endl);
 };
 
@@ -503 +503 @@
 
   // go through all steps and add the molecular configuration to the list and to the Trajectories of \a this molecule
-  Log() << Verbose(1) << "Filling intermediate " << MaxSteps << " steps with MDSteps of " << MDSteps << "." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Filling intermediate " << MaxSteps << " steps with MDSteps of " << MDSteps << "." << endl);
   for (int step = 0; step <= MaxSteps; step++) {
     mol = new molecule(elemente);
@@ -652 +652 @@
   switch(Thermostat) {
      case None:
-      Log() << Verbose(2) <<  "Applying no thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying no thermostat..." << endl);
       break;
      case Woodcock:
       if ((configuration.ScaleTempStep > 0) && ((MDSteps-1) % configuration.ScaleTempStep == 0)) {
-        Log() << Verbose(2) <<  "Applying Woodcock thermostat..." << endl;
+        DoLog(2) && (Log() << Verbose(2) <<  "Applying Woodcock thermostat..." << endl);
         ActOnAllAtoms( &atom::Thermostat_Woodcock, sqrt(ScaleTempFactor), MDSteps, &ekin );
       }
       break;
      case Gaussian:
-      Log() << Verbose(2) <<  "Applying Gaussian thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Gaussian thermostat..." << endl);
       ActOnAllAtoms( &atom::Thermostat_Gaussian_init, MDSteps, &G, &E );
 
-      Log() << Verbose(1) << "Gaussian Least Constraint constant is " << G/E << "." << endl;
+      DoLog(1) && (Log() << Verbose(1) << "Gaussian Least Constraint constant is " << G/E << "." << endl);
       ActOnAllAtoms( &atom::Thermostat_Gaussian_least_constraint, MDSteps, G/E, &ekin, &configuration);
 
       break;
      case Langevin:
-      Log() << Verbose(2) <<  "Applying Langevin thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Langevin thermostat..." << endl);
       // init random number generator
       gsl_rng_env_setup();
@@ -679 +679 @@
 
      case Berendsen:
-      Log() << Verbose(2) <<  "Applying Berendsen-VanGunsteren thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Berendsen-VanGunsteren thermostat..." << endl);
       ActOnAllAtoms( &atom::Thermostat_Berendsen, MDSteps, ScaleTempFactor, &ekin, &configuration );
       break;
 
      case NoseHoover:
-      Log() << Verbose(2) <<  "Applying Nose-Hoover thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Nose-Hoover thermostat..." << endl);
       // dynamically evolve alpha (the additional degree of freedom)
       delta_alpha = 0.;
@@ -690 +690 @@
       delta_alpha = (delta_alpha - (3.*AtomCount+1.) * configuration.TargetTemp)/(configuration.HooverMass*Units2Electronmass);
       configuration.alpha += delta_alpha*configuration.Deltat;
-      Log() << Verbose(3) << "alpha = " << delta_alpha << " * " << configuration.Deltat << " = " << configuration.alpha << "." << endl;
+      DoLog(3) && (Log() << Verbose(3) << "alpha = " << delta_alpha << " * " << configuration.Deltat << " = " << configuration.alpha << "." << endl);
       // apply updated alpha as additional force
       ActOnAllAtoms( &atom::Thermostat_NoseHoover_scale, MDSteps, &ekin, &configuration );
       break;
   }
-  Log() << Verbose(1) << "Kinetic energy is " << ekin << "." << endl;
-};
+  DoLog(1) && (Log() << Verbose(1) << "Kinetic energy is " << ekin << "." << endl);
+};