Changeset 99c484 for src/vector.hpp

Timestamp:

Aug 19, 2009, 12:30:21 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:

1d9b7aa

Parents:

0077b5 (diff), ef9df36 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'VectorUnitTest' into ConcaveHull

File:

• src/vector.hpp (modified) (3 diffs)

src/vector.hpp

@@ -5 +5 @@
 
 #include "helpers.hpp"
+
+#include <gsl/gsl_vector.h>
+#include <gsl/gsl_multimin.h>
 
 class Vector;
@@ -24 +27 @@
   double PeriodicDistanceSquared(const Vector *y, const double *cell_size) const;
   double ScalarProduct(const Vector *y) const;
-  double Projection(const Vector *y) const;
   double Norm() const;
   double NormSquared() const;
   double Angle(const Vector *y) const;
-  bool IsNull() const;
+  bool IsZero() const;
+  bool IsOne() const;
+  bool IsNormalTo(const Vector *normal) const;
 
   void AddVector(const Vector *y);
   void SubtractVector(const Vector *y);
   void CopyVector(const Vector *y);
+  void CopyVector(const Vector y);
   void RotateVector(const Vector *y, const double alpha);
   void VectorProduct(const Vector *y);
   void ProjectOntoPlane(const Vector *y);
+  void ProjectIt(const Vector *y);
+  Vector Projection(const Vector *y) const;
   void Zero();
   void One(double one);
@@ -64 +71 @@
 
 ostream & operator << (ostream& ost, const Vector &m);
-//Vector& operator+=(Vector& a, const Vector& b);
-//Vector& operator*=(Vector& a, const double m);
-//Vector& operator*(const Vector& a, const double m);
-//Vector& operator+(const Vector& a, const Vector& b);
+bool operator==(const Vector& a, const Vector& b);
+Vector& operator+=(Vector& a, const Vector& b);
+Vector& operator-=(Vector& a, const Vector& b);
+Vector& operator*=(Vector& a, const double m);
+Vector& operator*(const Vector& a, const double m);
+Vector& operator*(const double m, const Vector& a);
+Vector& operator+(const Vector& a, const Vector& b);
+Vector& operator-(const Vector& a, const Vector& b);
+
+// some algebraic matrix stuff
+#define RDET3(a) ((a)[0]*(a)[4]*(a)[8] + (a)[3]*(a)[7]*(a)[2] + (a)[6]*(a)[1]*(a)[5] - (a)[2]*(a)[4]*(a)[6] - (a)[5]*(a)[7]*(a)[0] - (a)[8]*(a)[1]*(a)[3])  //!< hard-coded determinant of a 3x3 matrix
+#define RDET2(a0,a1,a2,a3) ((a0)*(a3)-(a1)*(a2))                      //!< hard-coded determinant of a 2x2 matrix
+
+
 
 #endif /*VECTOR_HPP_*/