Changeset f6ad4d

Timestamp:

Mar 28, 2012, 8:17:35 AM (13 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:

53bc04

Parents:

418b5e

git-author:

Frederik Heber <heber@…> (03/14/12 16:14:03)

git-committer:

Frederik Heber <heber@…> (03/28/12 08:17:35)

Message:

Added copy cstor from Set to VectorSet and VectorSet::transform().

• VectorSet::transform() required that Vector.hpp did not contain using namespace anymore.
• Copy cstor allows to create from e.g. a std::vector<Vector> a VectorSet and then use the functions contained.
• added unit tests on both.

Location:

LinearAlgebra/src

Files:

• LinearAlgebra/VectorSet.hpp (modified) (4 diffs)
• unittests/VectorSetUnitTest.cpp (modified) (5 diffs)
• unittests/VectorSetUnitTest.hpp (modified) (3 diffs)

LinearAlgebra/src/LinearAlgebra/VectorSet.hpp

@@ -18 +18 @@
 #include <algorithm>
 #include <limits>
+#include <boost/bind.hpp>
 #include <boost/lambda/bind.hpp>
 #include <boost/lambda/lambda.hpp>
@@ -28 +29 @@
 
 #include "Vector.hpp"
+
 #include <vector>
+#include "RealSpaceMatrix.hpp"
 
 // this tests, whether we actually have a Vector
@@ -50 +53 @@
 
   VectorSet(){}
+  VectorSet(const Set &_set) : Set(_set) {}
   virtual ~VectorSet(){}
+
+  /**
+   * transform all Vectors within this set by a RealSpaceMatrix
+   */
+  void transform(const RealSpaceMatrix &M){
+    // this is needed to allow template lookup
+    std::transform(this->begin(),this->end(),this->begin(),
+        boost::bind(static_cast<Vector(*)(const RealSpaceMatrix&,const Vector&)>(operator*), M, _1));
+  }
 
   /**
@@ -57 +70 @@
   void translate(const Vector &translater){
     // this is needed to allow template lookup
-    std::transform(this->begin(),this->end(),this->begin(),std::bind1st(std::plus<Vector>(),translater));
+    std::transform(this->begin(),this->end(),this->begin(),
+        std::bind1st(std::plus<Vector>(),translater));
   }
 

LinearAlgebra/src/unittests/VectorSetUnitTest.cpp

@@ -25 +25 @@
 
 #include "VectorSetUnitTest.hpp"
+
+#include "RealSpaceMatrix.hpp"
+#include "VectorSet.hpp"
 
 #ifdef HAVE_TESTRUNNER
@@ -56 +59 @@
 }
 
+/** UnitTest for Cstor(Set &)
+ */
+void VectorSetTest::copyConstructorTest()
+{
+  VECTORSET(std::vector) worklist(list);
+  CPPUNIT_ASSERT_EQUAL( list.size(), worklist.size() );
+  std::vector<Vector>::const_iterator iter = list.begin();
+  VECTORSET(std::vector)::const_iterator workiter = worklist.begin();
+  for (;(iter != list.end()) && (workiter != worklist.end()); ++iter, ++workiter)
+    CPPUNIT_ASSERT( ((*iter)) == (*workiter) );
+}
+
+
 /** UnitTest for translate()
  */
@@ -69 +85 @@
 }
 
+/** UnitTest for transform()
+ */
+void VectorSetTest::transformTest()
+{
+  VECTORSET(std::vector) worklist(list);
+  RealSpaceMatrix M;
+  M.setIdentity();
+  M *= 2.;
+  worklist.transform(M);
+  VECTORSET(std::vector)::const_iterator iter = list.begin();
+  VECTORSET(std::vector)::const_iterator workiter = worklist.begin();
+  for (;(iter != list.end()) && (workiter != worklist.end()); ++iter, ++workiter)
+    CPPUNIT_ASSERT( (2.*(*iter)) == (*workiter) );
+}
+
 /** UnitTest for minDistance()
  */
 void VectorSetTest::minDistanceTest()
 {
+  VECTORSET(std::vector) worklist(list);
   {
     VECTORSET(std::vector) somelist;
@@ -83 +115 @@
   {
     Vector center(5.,0.,0.);
-    Vector mindist = list.minDistance(center);
+    Vector mindist = worklist.minDistance(center);
     CPPUNIT_ASSERT_EQUAL (Vector(2., 1., 0.)-center, mindist);
   }
   {
-    for (VECTORSET(std::vector)::const_iterator iter = list.begin();
-        iter != list.end(); ++iter) {
-      Vector mindist = list.minDistance(*iter);
+    for (VECTORSET(std::vector)::const_iterator iter = worklist.begin();
+        iter != worklist.end(); ++iter) {
+      Vector mindist = worklist.minDistance(*iter);
       CPPUNIT_ASSERT_EQUAL( Vector(0.,0.,0.), mindist );
     }
@@ -99 +131 @@
 void VectorSetTest::minDistSquaredTest()
 {
+  VECTORSET(std::vector) worklist(list);
   {
     Vector center(5.,0.,0.);
-    double mindist = list.minDistSquared(center);
+    double mindist = worklist.minDistSquared(center);
     double check = Vector(2., 1., 0.).DistanceSquared(center);
     CPPUNIT_ASSERT_EQUAL( check, mindist );
   }
   {
-    for (VECTORSET(std::vector)::const_iterator iter = list.begin();
-        iter != list.end(); ++iter) {
-      double mindist = list.minDistSquared(*iter);
+    for (VECTORSET(std::vector)::const_iterator iter = worklist.begin();
+        iter != worklist.end(); ++iter) {
+      double mindist = worklist.minDistSquared(*iter);
       CPPUNIT_ASSERT_EQUAL( 0., mindist );
     }

LinearAlgebra/src/unittests/VectorSetUnitTest.hpp

@@ -17 +17 @@
 #include <cppunit/extensions/HelperMacros.h>
 
-#include "VectorSet.hpp"
+#include <vector>
+
+#include "Vector.hpp"
 
 /********************************************** Test classes **************************************/
@@ -24 +26 @@
 {
     CPPUNIT_TEST_SUITE( VectorSetTest) ;
+    CPPUNIT_TEST ( copyConstructorTest );
     CPPUNIT_TEST ( translateTest );
+    CPPUNIT_TEST ( transformTest );
     CPPUNIT_TEST ( minDistanceTest );
     CPPUNIT_TEST ( minDistSquaredTest );
@@ -33 +37 @@
     void tearDown();
 
+    void copyConstructorTest();
     void translateTest();
+    void transformTest();
     void minDistanceTest();
     void minDistSquaredTest();
 
 private:
-    VECTORSET(std::vector) list;
+    std::vector<Vector> list;
 };