Changeset 712886 for src

Timestamp:

Feb 22, 2012, 11:28:42 AM (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:

38c5d1

Parents:

7b9fe0

git-author:

Frederik Heber <heber@…> (01/13/12 12:27:46)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:28:42)

Message:

Renamed Box::WrapPeriodically -> ::enforceBoundaryConditions.

Location:

src

Files:

• Actions/AtomAction/TranslateAction.cpp (modified) (3 diffs)
• Box.cpp (modified) (2 diffs)
• Box.hpp (modified) (1 diff)
• LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) (1 diff)
• molecule_geometry.cpp (modified) (3 diffs)
• unittests/BoxUnitTest.cpp (modified) (1 diff)

src/Actions/AtomAction/TranslateAction.cpp

@@ -49 +49 @@
     *(*iter) += params.x;
     if (params.periodic)
-      (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
+      (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
   }
 
@@ -62 +62 @@
     *(*iter) -= state->params.x;
     if (state->params.periodic)
-      (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
+      (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
   }
 
@@ -75 +75 @@
     *(*iter) += state->params.x;
     if (state->params.periodic)
-      (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
+      (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
   }
 

src/Box.cpp

@@ -132 +132 @@
 }
 
-Vector Box::WrapPeriodically(const Vector &point) const{
+Vector Box::enforceBoundaryConditions(const Vector &point) const{
   Vector helper = translateOut(point);
   for(int i=NDIM;i--;){
@@ -273 +273 @@
 
 const Vector Box::periodicDistanceVector(const Vector &point1,const Vector &point2) const{
-  Vector helper1(!isInside(point1) ? WrapPeriodically(point1) : point1);
-  Vector helper2(!isInside(point2) ? WrapPeriodically(point2) : point2);
+  Vector helper1(enforceBoundaryConditions(point1));
+  Vector helper2(enforceBoundaryConditions(point2));
   internal_explode(helper1,1);
   const Vector res = internal_list.minDistance(helper2);

src/Box.hpp

@@ -80 +80 @@
    * Wrap a point so that it will lie within the space defined by the box.
    */
-  Vector WrapPeriodically(const Vector &point) const;
+  Vector enforceBoundaryConditions(const Vector &point) const;
 
   /**

src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp

@@ -56 +56 @@
 }
 
-Vector Box::WrapPeriodically(const Vector &point) const{
+Vector Box::enforceBoundaryConditions(const Vector &point) const{
   return point;
 }

src/molecule_geometry.cpp

@@ -63 +63 @@
       LOG(4, "INFO: atom after is at " << **iter);
   }
-  getAtomSet().transformNodes(boost::bind(&Box::WrapPeriodically,domain,_1));
+  getAtomSet().transformNodes(boost::bind(&Box::enforceBoundaryConditions,domain,_1));
 
   delete(Center);
@@ -80 +80 @@
 
   // go through all atoms
-  getAtomSet().transformNodes(boost::bind(&Box::WrapPeriodically,domain,_1));
+  getAtomSet().transformNodes(boost::bind(&Box::enforceBoundaryConditions,domain,_1));
 
   return status;
@@ -339 +339 @@
     **iter += *trans;
   }
-  getAtomSet().transformNodes(boost::bind(&Box::WrapPeriodically,domain,_1));
+  getAtomSet().transformNodes(boost::bind(&Box::enforceBoundaryConditions,domain,_1));
 
 };

src/unittests/BoxUnitTest.cpp

@@ -480 +480 @@
 bool testWrapExplode(VECTORSET(std::vector) &set,Vector &point, Box* box){
   bool res = true;
-  Vector wrappedPoint = box->WrapPeriodically(point);
+  Vector wrappedPoint = box->enforceBoundaryConditions(point);
   for(std::vector<Vector>::iterator iter = set.begin(); iter!=set.end();++iter){
-    Vector wrapped = box->WrapPeriodically(*iter);
+    Vector wrapped = box->enforceBoundaryConditions(*iter);
     bool equals = (wrapped == wrappedPoint);
     res = res && equals;