Changeset 54a746 for src/vector.cpp

Timestamp:

Aug 18, 2009, 8:48:06 AM (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:

658efb

Parents:

093645

git-author:

Frederik Heber <heber@…> (08/18/09 08:38:46)

git-committer:

Frederik Heber <heber@…> (08/18/09 08:48:06)

Message:

Incorporation of Unit test on class Vector.

• new file leastsquaremin.[ch]pp has least square minimisation which is otherwise unclean between classes molecules and Vector

Unit test (later tests rely on good results of earlier ones)

• incorporation of cppunit into configure.ac and Makefile.am of molecuilder/src
• UnityTest: test IsZero and IsOne
• SimpleAlgebraTest: tests algebra
• OperatorAlgebraTest: tests algebra with operator implementations
• EuclidianTest: tests norms and distances

changes to class Vector:

• Vector::IsNull() -> IsZero()
• new function Vector::IsOne() similar to IsZero()
• BUGFIX: Vector::IsNULL() (thx to unit test :)

• Tesselation::getAngle() changed due to above rename

File:

• src/vector.cpp (modified) (7 diffs)

src/vector.cpp

@@ -6 +6 @@
 
 
-#include "molecules.hpp"
-
+#include "defs.hpp"
+#include "helpers.hpp"
+#include "leastsquaremin.hpp"
+#include "vector.hpp"
+#include "verbose.hpp"
 
 /************************************ Functions for class vector ************************************/
@@ -247 +250 @@
 
 /** Calculates the intersection of the two lines that are both on the same plane.
- * Note that we do not check whether they are on the same plane.
+ * Note that we do not check whether they are on the same plane. Vector is calculated with respecy to second line.
  * \param *out output stream for debugging
  * \param *Line1a first vector of first line
@@ -276 +279 @@
   *out << Verbose(3) << "INFO: Normal of plane is " << *Normal << "." << endl;
 
-  // create normal vector to one line
-  Line.CopyVector(Line1b);
-  Line.SubtractVector(Line1a);
-  LineNormal.MakeNormalVector(&Line, Normal);
-  *out << Verbose(3) << "INFO: Normal of first line is " << LineNormal << "." << endl;
-
   // check if lines are parallel
   helper.CopyVector(Line2b);
   helper.SubtractVector(Line2a);
-  if (fabs(helper.ScalarProduct(&LineNormal)) < MYEPSILON) {
+  if (fabs(helper.ScalarProduct(Normal)) < MYEPSILON) {
     *out << Verbose(1) << "Lines " << helper << " and " << Line << " are parallel, no cross point!" << endl;
     result = false;
@@ -291 +288 @@
     helper.CopyVector(Line2a);
     helper.SubtractVector(Line1a);
-    factor1 = helper.ScalarProduct(&LineNormal);
+    factor1 = helper.ScalarProduct(Normal);
     helper.CopyVector(Line2b);
     helper.SubtractVector(Line1a);
-    factor2 = helper.ScalarProduct(&LineNormal);
+    factor2 = helper.ScalarProduct(Normal);
     if (fabs(factor2) > MYEPSILON) {
       CopyVector(Line2a);
@@ -380 +377 @@
  * @return true - vector is zero, false - vector is not
  */
-bool Vector::IsNull() const
-{
-  return (fabs(x[0]+x[1]+x[2]) < MYEPSILON);
+bool Vector::IsZero() const
+{
+  return (fabs(x[0])+fabs(x[1])+fabs(x[2]) < MYEPSILON);
+};
+
+/** Checks whether vector has length of 1.
+ * @return true - vector is normalized, false - vector is not
+ */
+bool Vector::IsOne() const
+{
+  return (fabs(Norm() - 1.) < MYEPSILON);
 };
 
@@ -437 +442 @@
   return a;
 };
+
+/** Subtracts vector \a from this lhs component-wise.
+ * \param a base vector
+ * \param b vector components to add
+ * \return lhs - a
+ */
+Vector& operator-=(Vector& a, const Vector& b)
+{
+  a.SubtractVector(&b);
+  return a;
+};
+
 /** factor each component of \a a times a double \a m.
  * \param a base vector
@@ -461 +478 @@
 };
 
+/** Subtracts vector \a from \b component-wise.
+ * \param a first vector
+ * \param b second vector
+ * \return a - b
+ */
+Vector& operator-(const Vector& a, const Vector& b)
+{
+  Vector *x = new Vector;
+  x->CopyVector(&a);
+  x->SubtractVector(&b);
+  return *x;
+};
+
 /** Factors given vector \a a times \a m.
  * \param a vector
  * \param m factor
- * \return a + b
+ * \return m * a
  */
 Vector& operator*(const Vector& a, const double m)
+{
+  Vector *x = new Vector;
+  x->CopyVector(&a);
+  x->Scale(m);
+  return *x;
+};
+
+/** Factors given vector \a a times \a m.
+ * \param m factor
+ * \param a vector
+ * \return m * a
+ */
+Vector& operator*(const double m, const Vector& a )
 {
   Vector *x = new Vector;