Changeset 3dd9c7

Timestamp:

Dec 4, 2010, 11:56:27 PM (14 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:

694eae

Parents:

40be55

git-author:

Frederik Heber <heber@…> (11/18/10 14:50:54)

git-committer:

Frederik Heber <heber@…> (12/04/10 23:56:27)

Message:

New functions for VectorContent, partially copied from Vector.

• new: Norm(), NormSquared(), Normalize(), getNormalized().
• implemented: DistanceSquared(), ScalarProduct(), Angle().
• FIX: operator*(VectorContent) is const member now.

Location:

src/LinearAlgebra

Files:

• VectorContent.cpp (modified) (2 diffs)
• VectorContent.hpp (modified) (2 diffs)

src/LinearAlgebra/VectorContent.cpp

@@ -380 +380 @@
 };
 
+/* ========================== Norm =============================== */
+/** Calculates norm of this vector.
+ * \return \f$|x|\f$
+ */
+double VectorContent::Norm() const
+{
+  return (sqrt(NormSquared()));
+};
+
+/** Calculates squared norm of this vector.
+ * \return \f$|x|^2\f$
+ */
+double VectorContent::NormSquared() const
+{
+  return (ScalarProduct(*this));
+};
+
+/** Normalizes this vector.
+ */
+void VectorContent::Normalize()
+{
+  double factor = Norm();
+  (*this) *= 1/factor;
+};
+
+VectorContent VectorContent::getNormalized() const{
+  VectorContent res= *this;
+  res.Normalize();
+  return res;
+}
+
+/* ======================== Properties ============================= */
+/** Calculates the squared distance to some other vector.
+ * @param y other vector
+ * @return \f$|(\text{*this})-y|^2\f$
+ */
+double VectorContent::DistanceSquared(const VectorContent &y) const
+{
+  double res = 0.;
+  for (int i=dimension;i--;)
+    res += (at(i)-y[i])*(at(i)-y[i]);
+  return (res);
+}
+
+/** Calculates scalar product between \a *this and \a b.
+ * @param b other vector
+ * @return \f$| (*this) \cdot (b)|^2\f$
+ */
+double VectorContent::ScalarProduct(const VectorContent &y) const
+{
+  return ((*this)*y);
+}
+
+/** Calculates the angle between \a *this and \a y.
+ *
+ * @param y other vector
+ * @return \f$\acos\bigl(frac{\langle \text{*this}, y \rangle}{|\text{*this}||y|}\bigr)\f$
+ */
+double VectorContent::Angle(const VectorContent &y) const
+{
+  double norm1 = Norm(), norm2 = y.Norm();
+  double angle = -1;
+  if ((fabs(norm1) > MYEPSILON) && (fabs(norm2) > MYEPSILON))
+    angle = this->ScalarProduct(y)/norm1/norm2;
+  // -1-MYEPSILON occured due to numerical imprecision, catch ...
+  //Log() << Verbose(2) << "INFO: acos(-1) = " << acos(-1) << ", acos(-1+MYEPSILON) = " << acos(-1+MYEPSILON) << ", acos(-1-MYEPSILON) = " << acos(-1-MYEPSILON) << "." << endl;
+  if (angle < -1)
+    angle = -1;
+  if (angle > 1)
+    angle = 1;
+  return acos(angle);
+}
+
 /* ======================== Properties ============================= */
 /** Calculates scalar product between \a *this and \a b.
@@ -385 +458 @@
  * @return \f$| (*this) \cdot (b)|^2\f$
  */
-const double VectorContent::operator*(const VectorContent& b)
+const double VectorContent::operator*(const VectorContent& b) const
 {
   double res = 0.;

src/LinearAlgebra/VectorContent.hpp

@@ -71 +71 @@
 
   // properties
-  bool IsNormalTo(const Vector &normal) const;
-  bool IsEqualTo(const Vector &a) const;
+  //bool IsNormalTo(const VectorContent &normal) const;
+  //bool IsEqualTo(const VectorContent &a) const;
+
+  // Norms
+  double Norm() const;
+  double NormSquared() const;
+  void Normalize();
+  VectorContent getNormalized() const;
 
   // properties relative to another VectorContent
@@ -84 +90 @@
   const VectorContent& operator-=(const VectorContent& b);
   const VectorContent& operator*=(const double m);
-  const double operator*(const VectorContent& b);
+  const double operator*(const VectorContent& b) const;
 
   size_t dimension;