Changeset bdf6c8

Timestamp:

Mar 27, 2012, 3:53:36 PM (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:

cc21cd

Parents:

ee0032

git-author:

Frederik Heber <heber@…> (01/30/12 11:08:46)

git-committer:

Frederik Heber <heber@…> (03/27/12 15:53:36)

Message:

Added getter for surface area to class Tesselation.

Location:

src/Tesselation

Files:

• tesselation.cpp (modified) (1 diff)
• tesselation.hpp (modified) (1 diff)

src/Tesselation/tesselation.cpp

@@ -120 +120 @@
   return volume;
 }
+
+/** Determines the area of a tesselated envelope.
+ *
+ * @param IsAngstroem unit of length is angstroem or bohr radii
+ * \return determined surface area of the envelope
+ */
+double Tesselation::getAreaOfEnvelope(const bool IsAngstroem) const
+{
+  double surfacearea = 0.;
+  Vector x;
+  Vector y;
+
+  // 6a. Every triangle forms a pyramid with the center of gravity as its peak, sum up the volumes
+  for (TriangleMap::const_iterator runner = TrianglesOnBoundary.begin(); runner != TrianglesOnBoundary.end(); runner++)
+    { // go through every triangle, calculate volume of its pyramid with CoG as peak
+                const double area = runner->second->getArea();
+                LOG(1, "INFO: Area of triangle is " << setprecision(10) << area << " "
+          << (IsAngstroem ? "angstrom" : "atomiclength") << "^2.");
+      surfacearea += area;
+    }
+  LOG(0, "RESULT: The summed surface area is " << setprecision(6)
+      << surfacearea << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3.");
+
+  return surfacearea;
+}
+
 
 /** Gueses first starting triangle of the convex envelope.

src/Tesselation/tesselation.hpp

@@ -71 +71 @@
 
     double getVolumeOfConvexEnvelope(const bool IsAngstroem) const;
+    double getAreaOfEnvelope(const bool IsAngstroem) const;
 
     void AddTesselationPoint(TesselPoint* Candidate, const int n);