Changeset c4d4df for src/vector.cpp

Timestamp:

Oct 13, 2009, 4:42:58 PM (16 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, Candidate_v1.7.0, 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:

06c7a3, f74d08

Parents:

93d120

git-author:

Frederik Heber <heber@…> (10/13/09 16:14:49)

git-committer:

Frederik Heber <heber@…> (10/13/09 16:42:58)

Message:

Pair correlation analysis added.

• new file analysis_correlation.cpp with the following functions: PairCorrelation(), CorrelationToPoint(), CorrelationToSurface(), GetBin(), OutputCorrelation(), and templates GetMinMax(), BinData()
• three new unit tests: AnalysisCorrelationToPointUnitTest AnalysisCorrelationToSurfaceUnitTest AnalysisPairCorrelationUnitTest (each in own file)
• new function DistanceToTrianglePlane() in tesselationhelpers.cpp
• new function Vector::DistanceToPlane() calculates distance to a plane

Unit tests are working fine.

File:

• src/vector.cpp (modified) (1 diff)

src/vector.cpp

@@ -256 +256 @@
     return false;
   }
+};
+
+/** Calculates the minimum distance of this vector to the plane.
+ * \param *out output stream for debugging
+ * \param *PlaneNormal normal of plane
+ * \param *PlaneOffset offset of plane
+ * \return distance to plane
+ */
+double Vector::DistanceToPlane(ofstream *out, Vector *PlaneNormal, Vector *PlaneOffset)
+{
+  Vector temp;
+
+  // first create part that is orthonormal to PlaneNormal with withdraw
+  temp.CopyVector(this);
+  temp.SubtractVector(PlaneOffset);
+  temp.MakeNormalVector(PlaneNormal);
+  temp.Scale(-1.);
+  // then add connecting vector from plane to point
+  temp.AddVector(this);
+  temp.SubtractVector(PlaneOffset);
+
+  return temp.Norm();
 };