Changeset a98603 for src/vector.hpp

Timestamp:

Feb 9, 2009, 2:18:13 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:

5bc4d0

Parents:

674220 (diff), cc2ee5 (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 ../espack3

File:

• src/vector.hpp (modified) (5 diffs, 1 prop)

src/vector.hpp

@@ -7 +7 @@
  * basically, just a x[3] but with helpful functions
  */
-class Vector {   
+class Vector {
   public:
     double x[NDIM];
@@ -16 +16 @@
 
   double Distance(const Vector *y) const;
+  double DistanceSquared(const Vector *y) const;
   double PeriodicDistance(const Vector *y, const double *cell_size) const;
   double ScalarProduct(const Vector *y) const;
   double Projection(const Vector *y) const;
   double Norm() const ;
-  double Angle(Vector *y) const;
+  double Angle(const Vector *y) const;
 
   void AddVector(const Vector *y);
@@ -26 +27 @@
   void CopyVector(const Vector *y);
   void RotateVector(const Vector *y, const double alpha);
+  void VectorProduct(const Vector *y);
   void ProjectOntoPlane(const Vector *y);
-  void Zero(); 
+  void Zero();
   void One(double one);
   void Init(double x1, double x2, double x3);
@@ -40 +42 @@
   void KeepPeriodic(ofstream *out, double *matrix);
   void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
-  
+
   double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
   bool GetOneNormalVector(const Vector *x1);
@@ -53 +55 @@
 };
 
-ofstream& operator<<(ofstream& ost, 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);
+ostream & operator << (ostream& ost, 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);
 
 #endif /*VECTOR_HPP_*/