Changeset c67c65 for src/Shapes/Shape.cpp

Timestamp:

Mar 30, 2012, 9:18:25 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:

595cfd

Parents:

7672551

git-author:

Frederik Heber <heber@…> (01/30/12 08:18:04)

git-committer:

Frederik Heber <heber@…> (03/30/12 09:18:25)

Message:

Added preliminary getVolume() and getSurfaceArea() implementation to all Shapes.

• only BaseShapes are truely usable, the rest is mostly marked as TODO.
• the problem is that intersections are not so easy to handle. Probably, we have to use polygonal intersections there and approximate volume calculations.
• the functions return -1 when not implemented yet. this is preparatory to start approximate calculations at the top node of the Shape "graph" if -1. is returned from the implementation.

File:

• src/Shapes/Shape.cpp (modified) (4 diffs)

src/Shapes/Shape.cpp

@@ -57 +57 @@
 double Shape::getRadius() const{
   return impl->getRadius();
+}
+
+/** Returns the volume of the Shape.
+ *
+ * If the underlying implementation does not have a working implementation,
+ * i.e. returns -1., then we use an approximate method to calculate the
+ * volume via a mesh of grid points and checking for isInside (basically
+ * a Monte-Carlo integration of the volume).
+ *
+ * \return volume of the shape
+ */
+double Shape::getVolume() const
+{
+        const double volume = impl->getVolume();
+        if (volume  != -1.) {
+                return volume;
+        } else {
+                ASSERT(0, "Shape::getVolume() - functionality not implemented for this specific shape.");
+        }
+}
+
+/** Returns the surface area of the Shape.
+ *
+ * If the underlying implementation does not have a working implementation,
+ * i.e. returns -1., then we use the working filling of the shapes surface
+ * with points and subsequent tesselation and obtaining the approximate
+ * surface area therefrom.
+ *
+ * @return surface area of the Shape
+ */
+double Shape::getSurfaceArea() const
+{
+        const double surfacearea = impl->getSurfaceArea();
+        if (surfacearea != -1.) {
+                return surfacearea;
+        } else {
+                ASSERT(0, "Shape::getSurfaceArea() - functionality not implemented for this specific shape.");
+        }
 }
 
@@ -192 +230 @@
 }
 
+double AndShape_impl::getVolume() const
+{
+        // TODO
+        return -1.;
+}
+
+double AndShape_impl::getSurfaceArea() const
+{
+        // TODO
+        return -1.;
+}
+
 LineSegmentSet AndShape_impl::getLineIntersections(const Line &line) const{
   return intersect(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
@@ -304 +354 @@
 }
 
+double OrShape_impl::getVolume() const
+{
+        // TODO
+        return -1.;
+}
+
+double OrShape_impl::getSurfaceArea() const
+{
+        // TODO
+        return -1.;
+}
+
 LineSegmentSet OrShape_impl::getLineIntersections(const Line &line) const{
   return merge(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
@@ -374 +436 @@
 }
 
+double NotShape_impl::getVolume() const
+{
+        // TODO
+        return -1.; //-arg->getVolume();
+}
+
+double NotShape_impl::getSurfaceArea() const
+{
+        // TODO
+        return -1.; // -arg->getSurfaceArea();
+}
+
 LineSegmentSet NotShape_impl::getLineIntersections(const Line &line) const{
   return invert(arg->getLineIntersections(line));