Changeset 2a0271 for src/UIElements

Timestamp:

Feb 22, 2012, 11:29:22 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:

7e3065

Parents:

c96423

git-author:

Frederik Heber <heber@…> (01/18/12 18:13:52)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:29:22)

Message:

New function Box::isValid() to be discerned from ::isInside().

• isValid checks with and isInside without boundary conditions.
• added Box::isValid() check to LinkedCell_Model::getIndexToVector().
• TESTFIX: regression test Atoms/Add needed Ignore BCs.

Location:

src/UIElements

Files:

• CommandLineUI/Query/VectorCommandLineQuery.cpp (modified) (1 diff)
• CommandLineUI/Query/VectorsCommandLineQuery.cpp (modified) (1 diff)
• TextUI/Query/VectorTextQuery.cpp (modified) (1 diff)
• TextUI/Query/VectorsTextQuery.cpp (modified) (1 diff)

src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp

@@ -41 +41 @@
     temp = CommandLineParser::getInstance().vm[getTitle()].as< VectorValue >();
     tmp = temp.toVector();
-    if ((check) && (!World::getInstance().getDomain().isInside(tmp))) {
+    if ((check) && (!World::getInstance().getDomain().isValid(tmp))) {
       ELOG(1, "Vector " << tmp << " would be outside of box domain.");
       return false;

src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp

@@ -42 +42 @@
     for(std::vector<VectorValue>::iterator iter = temporary.begin(); iter != temporary.end(); ++iter) {
       temp = (*iter).toVector();
-      if ((!check) || (World::getInstance().getDomain().isInside(temp)))
+      if ((!check) || (World::getInstance().getDomain().isValid(temp)))
         tmp.push_back(temp);
       else

src/UIElements/TextUI/Query/VectorTextQuery.cpp

@@ -67 +67 @@
 
   // check vector
-  return World::getInstance().getDomain().isInside(tmp);
+  return World::getInstance().getDomain().isValid(tmp);
 }
 

src/UIElements/TextUI/Query/VectorsTextQuery.cpp

@@ -71 +71 @@
         temp[counter++] = coord;
       }
-      if (World::getInstance().getDomain().isInside(temp))
+      if (World::getInstance().getDomain().isValid(temp))
         tmp.push_back(temp);
       olditerspace = vectoriter;