Changeset 498a9f

Timestamp:

Jun 10, 2008, 11:20:12 AM (17 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:

233e33

Parents:

3dfad8

Message:

some new functions: vector::vector(), vector::ProjectOntoPlane(), vector::One(), vector::Init()

vector::vector() new constructor allowing for setting of components
vector::ProjectOntoPlane() projects vector onto plane described by normal vector
vector::One() sets components to given double
vector::Init() initialised components to given values

Location:

src

Files:

• vector.cpp (modified) (4 diffs)
• vector.hpp (modified) (2 diffs)

src/vector.cpp

@@ -13 +13 @@
  */
 vector::vector() { x[0] = x[1] = x[2] = 0.; };
+
+/** Constructor of class vector.
+ */
+vector::vector(double x1, double x2, double x3) { x[0] = x1; x[1] = x2; x[2] = x3; };
 
 /** Desctructor of class vector.
@@ -111 +115 @@
 };
 
+/** projects this vector onto plane defined by \a *y.
+ * \param *y array to normal vector of plane
+ * \return \f$\langle x, y \rangle\f$
+ */
+void vector::ProjectOntoPlane(const vector *y)
+{
+  vector tmp;
+  tmp.CopyVector(y);
+  tmp.Scale(Projection(y));
+  this->SubtractVector(&tmp);
+};
+
 /** Calculates the projection of a vector onto another \a *y.
  * \param *y array to second vector
@@ -117 +133 @@
 double vector::Projection(const vector *y) const
 {
-  return (ScalarProduct(y)/Norm()/y->Norm());
+  return (ScalarProduct(y));
 };
 
@@ -150 +166 @@
 };
 
+/** Zeros all components of this vector.
+ */
+void vector::One(double one)
+{
+  for (int i=NDIM;i--;)
+    this->x[i] = one;
+};
+
+/** Initialises all components of this vector.
+ */
+void vector::Init(double x1, double x2, double x3)
+{ 
+  x[0] = x1;
+  x[1] = x2;
+  x[2] = x3;
+};
+
 /** Calculates the angle between this and another vector.
  * \param *y array to second vector
- * \return \f$\frac{\langle x, y \rangle}{|x||y|}\f$
+ * \return \f$\acos\bigl(frac{\langle x, y \rangle}{|x||y|}\bigr)\f$
  */
 double vector::Angle(vector *y) const
 {
-  return (this->ScalarProduct(y)/(this->Norm()*y->Norm()));
+  return acos(this->ScalarProduct(y)/Norm()/y->Norm()); 
 };
 

src/vector.hpp

@@ -10 +10 @@
 
   vector();
+  vector(double x1, double x2, double x3);
   ~vector();
 
@@ -23 +24 @@
   void CopyVector(const vector *y);
   void RotateVector(const vector *y, const double alpha);
+  void ProjectOntoPlane(const vector *y);
   void Zero(); 
+  void One(double one);
+  void Init(double x1, double x2, double x3);
   void Normalize();
   void Translate(const vector *x);