Changeset da1e92

Timestamp:

Mar 30, 2012, 9:18:26 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:

dba7b0

Parents:

4c6e70

git-author:

Frederik Heber <heber@…> (01/30/12 11:06:59)

git-committer:

Frederik Heber <heber@…> (03/30/12 09:18:26)

Message:

Shape::getVolume() and ::getSurfaceArea() use Approximators if implementation returns -1.

• We use the approximators via tesselation for surface area and via a stupid Monte Carlo integration for the volume.
• implemented stubs to use with Shape unit tests.

Location:

src

Files:

• Shapes/Shape.cpp (modified) (3 diffs)
• Shapes/unittests/Makefile.am (modified) (2 diffs)
• Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp (added)
• Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp (added)
• unittests/Makefile.am (modified) (1 diff)

src/Shapes/Shape.cpp

@@ -27 +27 @@
 #include "Shapes/ShapeExceptions.hpp"
 #include "Shapes/ShapeType.hpp"
+
+#include "Tesselation/ApproximateShapeArea.hpp"
+#include "Tesselation/ApproximateShapeVolume.hpp"
 
 #include <algorithm>
@@ -74 +77 @@
                 return volume;
         } else {
-                ASSERT(0, "Shape::getVolume() - functionality not implemented for this specific shape.");
+                ApproximateShapeVolume Approximator(*this);
+                return Approximator();
         }
 }
@@ -93 +97 @@
                 return surfacearea;
         } else {
-                ASSERT(0, "Shape::getSurfaceArea() - functionality not implemented for this specific shape.");
+                ApproximateShapeArea Approximator(*this);
+                return Approximator();
         }
 }

src/Shapes/unittests/Makefile.am

@@ -30 +30 @@
 BaseShapesUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
         ../Shapes/unittests/BaseShapesUnitTest.cpp \
-        ../Shapes/unittests/BaseShapesUnitTest.hpp
+        ../Shapes/unittests/BaseShapesUnitTest.hpp \
+        ../Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp \
+        ../Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp
 nodist_BaseShapesUnitTest_SOURCES = \
         ../Helpers/defs.hpp \
@@ -38 +40 @@
 ShapeOpsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
         ../Shapes/unittests/ShapeOpsUnitTest.cpp \
-        ../Shapes/unittests/ShapeOpsUnitTest.hpp
+        ../Shapes/unittests/ShapeOpsUnitTest.hpp \
+        ../Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp \
+        ../Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp
 nodist_ShapeOpsUnitTest_SOURCES = \
         ../Helpers/defs.hpp \

src/unittests/Makefile.am

@@ -124 +124 @@
         BoxUnitTest.hpp \
         stubs/ObserverStub.cpp \
-        stubs/ObserverStub.hpp  
+        stubs/ObserverStub.hpp \
+        ../Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp \
+        ../Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp
 BoxUnitTest_LDADD = \
         ../libMolecuilder.la \