Changeset ccf826

Timestamp:

May 28, 2010, 11:41:08 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

5589858

Parents:

42a101

Message:

Removed Vector::mirror() in favour of Plane::mirror()

Location:

src

Files:

• Plane.cpp (modified) (1 diff)
• Plane.hpp (modified) (1 diff)
• Space.hpp (modified) (1 diff)
• molecule_geometry.cpp (modified) (2 diffs)
• unittests/PlaneUnittest.cpp (modified) (1 diff)
• unittests/PlaneUnittest.hpp (modified) (2 diffs)
• vector.cpp (modified) (1 diff)
• vector.hpp (modified) (1 diff)

src/Plane.cpp

@@ -182 +182 @@
 };
 
+Vector Plane::mirrorVector(const Vector &rhs) const {
+  Vector helper = getVectorToPoint(rhs);
+  // substract twice the Vector to the plane
+  return rhs+2*helper;
+}
+
 /************ Methods inherited from Space ****************/
 

src/Plane.hpp

@@ -52 +52 @@
   Vector GetIntersection(const Vector &Origin, const Vector &LineVector) const;
 
+  Vector mirrorVector(const Vector &rhs) const;
+
   /****** Methods inherited from Space ***********/
 

src/Space.hpp

@@ -17 +17 @@
   virtual ~Space();
 
+  /**
+   * Calculates the distance between a Space and a Vector.
+   */
   virtual double distance(const Vector &point) const=0;
+
+  /**
+   * get the closest point inside the space to another point
+   */
   virtual Vector getClosestPoint(const Vector &point) const=0;
+
+  /**
+   * get the shortest Vector from a point to a Space.
+   *
+   * The Vector always points from the given Vector to the point in space
+   * returned by Plane::getClosestPoint().
+   */
   virtual Vector getVectorToPoint(const Vector &point) const;
+
+  /**
+   * Test wether a point is contained in the space.
+   *
+   * returns true, when the point lies inside and false
+   * otherwise.
+   */
   virtual bool isContained(const Vector &point) const;
+
+  /**
+   * Tests if this space contains the center of the coordinate system.
+   */
   virtual bool hasZero() const;
 

src/molecule_geometry.cpp

@@ -16 +16 @@
 #include "molecule.hpp"
 #include "World.hpp"
+#include "Plane.hpp"
 
 /************************************* Functions for class molecule *********************************/
@@ -251 +252 @@
 void molecule::Mirror(const Vector *n)
 {
-  ActOnAllVectors( &Vector::Mirror, *n );
+  Plane p(*n,0);
+  // TODO: replace with simpler construct (e.g. Boost::foreach)
+  // once the structure of the atom list is fully reworked
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    (*Walker->node) = p.mirrorVector(*Walker->node);
+  }
 };
 

src/unittests/PlaneUnittest.cpp

@@ -153 +153 @@
   CPPUNIT_ASSERT(fabs(p4->distance(e1)-1) < MYEPSILON);
   CPPUNIT_ASSERT_EQUAL(zeroVec,p4->getClosestPoint(e1));
-
-
-}
+}
+
+void PlaneUnittest::mirrorTest(){
+  Vector fixture;
+
+  // some Vectors that lie on the planes
+  fixture = p1->mirrorVector(e1);
+  CPPUNIT_ASSERT_EQUAL(fixture,e1);
+  fixture = p1->mirrorVector(e2);
+  CPPUNIT_ASSERT_EQUAL(fixture,e2);
+  fixture = p1->mirrorVector(e3);
+  CPPUNIT_ASSERT_EQUAL(fixture,e3);
+
+  fixture = p2->mirrorVector(zeroVec);
+  CPPUNIT_ASSERT_EQUAL(fixture,zeroVec);
+  fixture = p2->mirrorVector(e1);
+  CPPUNIT_ASSERT_EQUAL(fixture,e1);
+  fixture = p2->mirrorVector(e2);
+  CPPUNIT_ASSERT_EQUAL(fixture,e2);
+
+  fixture = p3->mirrorVector(zeroVec);
+  CPPUNIT_ASSERT_EQUAL(fixture,zeroVec);
+  fixture = p3->mirrorVector(e1);
+  CPPUNIT_ASSERT_EQUAL(fixture,e1);
+  fixture = p3->mirrorVector(e3);
+  CPPUNIT_ASSERT_EQUAL(fixture,e3);
+
+  fixture = p4->mirrorVector(zeroVec);
+  CPPUNIT_ASSERT_EQUAL(fixture,zeroVec);
+  fixture = p4->mirrorVector(e2);
+  CPPUNIT_ASSERT_EQUAL(fixture,e2);
+  fixture = p4->mirrorVector(e3);
+  CPPUNIT_ASSERT_EQUAL(fixture,e3);
+
+  // some Vectors outside of the planes
+  {
+    Vector t = (2./3.)*(e1+e2+e3);
+    fixture = p1->mirrorVector(zeroVec);
+    CPPUNIT_ASSERT_EQUAL(fixture,t);
+  }
+
+  fixture = p2->mirrorVector(e3);
+  CPPUNIT_ASSERT_EQUAL(fixture,-1*e3);
+  fixture = p3->mirrorVector(e2);
+  CPPUNIT_ASSERT_EQUAL(fixture,-1*e2);
+  fixture = p4->mirrorVector(e1);
+  CPPUNIT_ASSERT_EQUAL(fixture,-1*e1);
+}

src/unittests/PlaneUnittest.hpp

@@ -20 +20 @@
   CPPUNIT_TEST ( pointsTest );
   CPPUNIT_TEST ( operationsTest );
+  CPPUNIT_TEST ( mirrorTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -30 +31 @@
   void pointsTest();
   void operationsTest();
+  void mirrorTest();
 
 private:

src/vector.cpp

@@ -602 +602 @@
 };
 
-/** Mirrors atom against a given plane.
- * \param n[] normal vector of mirror plane.
- */
-void Vector::Mirror(const Vector &n)
-{
-  double projection;
-  projection = ScalarProduct(n)/n.NormSquared();    // remove constancy from n (keep as logical one)
-  // withdraw projected vector twice from original one
-  for (int i=NDIM;i--;)
-    at(i) -= 2.*projection*n[i];
-};
-
 /** Calculates orthonormal vector to one given vectors.
  * Just subtracts the projection onto the given vector from this vector.

src/vector.hpp

@@ -60 +60 @@
   void ProjectIt(const Vector &y);
   Vector Projection(const Vector &y) const;
-  void Mirror(const Vector &x);
   void ScaleAll(const double *factor);
   void Scale(const double factor);