Changeset 0632c5

Timestamp:

Jul 30, 2010, 2:10:27 PM (14 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

11e206, 861874, ec149d

Parents:

a33ea5

Message:

Removed some BOOST_FOREACH iterations and replaced with simpler mapping on the Set

File:

• src/molecule_geometry.cpp (modified) (5 diffs)

src/molecule_geometry.cpp

@@ -47 +47 @@
   ActOnAllVectors( &Vector::SubtractVector, *Center);
   ActOnAllVectors( &Vector::SubtractVector, *CenterBox);
-  BOOST_FOREACH(atom* iter, atoms){
-    *iter->node = domain.WrapPeriodically(*iter->node);
-  }
+  atoms.transformNodes(boost::bind(&Box::WrapPeriodically,domain,_1));
 
   delete(Center);
@@ -65 +63 @@
   Box &domain = World::getInstance().getDomain();
 
-  // go through all atoms
-  BOOST_FOREACH(atom* iter, atoms){
-    *iter->node = domain.WrapPeriodically(*iter->node);
-  }
+  atoms.transformNodes(boost::bind(&Box::WrapPeriodically,domain,_1));
 
   return status;
@@ -249 +244 @@
   // go through all atoms
   ActOnAllVectors( &Vector::AddVector, *trans);
-  BOOST_FOREACH(atom* iter, atoms){
-    *iter->node = domain.WrapPeriodically(*iter->node);
-  }
+  atoms.transformNodes(boost::bind(&Box::WrapPeriodically,domain,_1));
 
 };
@@ -263 +256 @@
   OBSERVE;
   Plane p(*n,0);
-  BOOST_FOREACH(atom* iter, atoms ){
-    (*iter->node) = p.mirrorVector(*iter->node);
-  }
+  atoms.transformNodes(boost::bind(&Plane::mirrorVector,p,_1));
 };
 
@@ -383 +374 @@
     // the eigenvectors specify the transformation matrix
     Matrix M = Matrix(evec->data);
+
     BOOST_FOREACH(atom* iter, atoms){
       (*iter->node) *= M;