Changeset df9f20 for src/Filling

Timestamp:

Sep 10, 2014, 7:00:56 PM (10 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:

16c7dd

Parents:

6801f4

git-author:

Frederik Heber <heber@…> (09/03/14 19:11:14)

git-committer:

Frederik Heber <heber@…> (09/10/14 19:00:56)

Message:

Refactored FillSurfaceAction to also use FillerPreparators.

• added ShapeSurfaceFillerPreparator for preparing the filler.
• added new SurfaceRandomInserter for randomly translating filled-in molecule on shape's surface (no rotational randomness as RandomInserter cannot be forced to the alignment axis).
• TESTFIX: renamed Filling regression folder SphericalSurface -> FillSurface.
• TESTS: added FillSurface filling regression tests for every present shape, we let everywhere and nowhere fail hard in performCall(), as this works also with disable-debug.

Location:

src/Filling

Files:

• Inserter/SurfaceRandomInserter.cpp (added)
• Inserter/SurfaceRandomInserter.hpp (added)
• Makefile.am (modified) (4 diffs)
• Preparators/ShapeSurfaceFillerPreparator.cpp (added)
• Preparators/ShapeSurfaceFillerPreparator.hpp (added)

src/Filling/Makefile.am

@@ -13 +13 @@
         Filling/Inserter/SimpleInserter.cpp \
         Filling/Inserter/SurfaceInserter.cpp \
+        Filling/Inserter/SurfaceRandomInserter.cpp \
         Filling/Predicates/AnyFillPredicate.cpp \
         Filling/Predicates/FillPredicate.cpp \
@@ -22 +23 @@
         Filling/Preparators/BaseFillerPreparator.cpp \
         Filling/Preparators/BoxFillerPreparator.cpp \
+        Filling/Preparators/ShapeSurfaceFillerPreparator.cpp \
         Filling/Preparators/ShapeVolumeFillerPreparator.cpp
         
@@ -37 +39 @@
         Filling/Inserter/SimpleInserter.hpp \
         Filling/Inserter/SurfaceInserter.hpp \
+        Filling/Inserter/SurfaceRandomInserter.hpp \
         Filling/NodeTypes.hpp \
         Filling/Predicates/AnyFillPredicate.hpp \
@@ -50 +53 @@
         Filling/Preparators/BaseFillerPreparator.hpp \
         Filling/Preparators/BoxFillerPreparator.hpp \
+        Filling/Preparators/ShapeSurfaceFillerPreparator.hpp \
         Filling/Preparators/ShapeVolumeFillerPreparator.hpp