Changeset 91e7e4a

Timestamp:

Sep 28, 2009, 6:46:25 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, 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:

57066a

Parents:

d52e70c

Message:

new function CalculateVolumeofGeneralTetraeder().

• is used when a point is removed to evaluate the loss of volume in the envelope.

Location:

src

Files:

• tesselationhelpers.cpp (modified) (1 diff)
• tesselationhelpers.hpp (modified) (3 diffs)

src/tesselationhelpers.cpp ¶

@@ -386 +386 @@
 
   return result;
-}
-
+};
+
+
+/** Calculates the volume of a general tetraeder.
+ * \param *a first vector
+ * \param *a first vector
+ * \param *a first vector
+ * \param *a first vector
+ * \return \f$ \frac{1}{6} \cdot ((a-d) \times (a-c) \cdot  (a-b)) \f$
+ */
+double CalculateVolumeofGeneralTetraeder(Vector *a, Vector *b, Vector *c, Vector *d)
+{
+  Vector Point, TetraederVector[3];
+  double volume;
+
+  TetraederVector[0].CopyVector(a);
+  TetraederVector[1].CopyVector(b);
+  TetraederVector[2].CopyVector(c);
+  for (int j=0;j<3;j++)
+    TetraederVector[j].SubtractVector(d);
+  Point.CopyVector(&TetraederVector[0]);
+  Point.VectorProduct(&TetraederVector[1]);
+  volume = 1./6. * fabs(Point.ScalarProduct(&TetraederVector[2]));
+  return volume;
+};
+

src/tesselationhelpers.hpp ¶

@@ -18 +18 @@
 #endif
 
-#define HULLEPSILON 1e-7
-
 #include <gsl/gsl_linalg.h>
 #include <gsl/gsl_matrix.h>
@@ -26 +24 @@
 #include <gsl/gsl_vector.h>
 
+#include "defs.hpp"
 #include "vector.hpp"
+
+#define HULLEPSILON 1e-10
 
 double DetGet(gsl_matrix *A, int inPlace);
@@ -35 +36 @@
 double MinIntersectDistance(const gsl_vector * x, void *params);
 bool existsIntersection(Vector point1, Vector point2, Vector point3, Vector point4);
+double CalculateVolumeofGeneralTetraeder(Vector *a, Vector *b, Vector *c, Vector *d);
+
 
 #endif /* TESSELATIONHELPERS_HPP_ */