Changeset c0e8fb for src

Timestamp:

Feb 15, 2013, 5:09:57 PM (12 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:

fb3485

Parents:

56b04c

git-author:

Frederik Heber <heber@…> (01/31/13 12:09:56)

git-committer:

Frederik Heber <heber@…> (02/15/13 17:09:57)

Message:

Added SamplingGrid::isCongruent().

• also added unit test function.

Location:

src/Jobs/Grid

Files:

• SamplingGrid.cpp (modified) (3 diffs)
• SamplingGrid.hpp (modified) (1 diff)
• SamplingGridProperties.hpp (modified) (1 diff)
• unittests/SamplingGridUnitTest.cpp (modified) (1 diff)
• unittests/SamplingGridUnitTest.hpp (modified) (2 diffs)

src/Jobs/Grid/SamplingGrid.cpp

@@ -111 +111 @@
 {}
 
+bool SamplingGrid::isCongruent(const SamplingGrid &_props) const
+{
+  bool status = true;
+  status &= (static_cast<const SamplingGridProperties &>(*this) ==
+      static_cast<const SamplingGridProperties &>(_props));
+  for(size_t i = 0; i<3; ++i) {
+    status &= begin_window[i] == _props.begin_window[i];
+    status &= end_window[i] == _props.end_window[i];
+  }
+  return status;
+}
+
 SamplingGrid& SamplingGrid::operator=(const SamplingGrid& other)
 {
@@ -125 +137 @@
 {
   // check that grids are compatible
-  if (isCompatible(other)) {
+  if (isCongruent(other)) {
     sampledvalues_t::iterator iter = sampled_grid.begin();
     sampledvalues_t::const_iterator otheriter = other.sampled_grid.begin();
@@ -131 +143 @@
       *iter *= (*otheriter);
   } else {
-    ASSERT(0, "SamplingGrid::operator*=() - superposing incompatible grids is so far not in the cards.");
+    ASSERT(0, "SamplingGrid::operator*=() - multiplying incongruent grids is so far not in the cards.");
   }
   return *this;

src/Jobs/Grid/SamplingGrid.hpp

@@ -99 +99 @@
   virtual ~SamplingGrid();
 
+  /** Checks whether another instance is consistent with this one.
+   *
+   *  \note Conistency is stronger as grids must have the same window.
+   *
+   * \param _props other properties to check against
+   * \return true - are consistent, false - else
+   */
+  bool isCongruent(const SamplingGrid &_props) const;
+
   /** Assignment operator.
    *

src/Jobs/Grid/SamplingGridProperties.hpp

@@ -46 +46 @@
 
   /** Checks whether another instance is compatible with this one.
+   *
+   *  \note Compatibility implies only that both grids have same grid spacing.
    *
    * \param _props other properties to check against

src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp

@@ -116 +116 @@
 }
 
+/** UnitTest for isCongruent()
+ */
+void SamplingGridTest::isCongruent_Test()
+{
+  const double begin[3] = { 0., 0., 0. };
+  const double end[3] = { 2., 2., 2. };
+  const double otherbegin[3] = { 0.1, 0.1, 0.1 };
+  const double otherend[3] = { 1., 1., 1. };
+  SamplingGridProperties illegal_begin_props(otherbegin, end, 5);
+  SamplingGridProperties illegal_end_props(begin, otherend, 5);
+  SamplingGridProperties illegal_level_props(begin, end, 5);
+  SamplingGridProperties legal_props(begin, end, 2);
+
+  // differing windows
+  const double begin_window[3] = { 0.5, 0.5, 0.5 };
+  const double end_window[3] = { 1., 1., 1. };
+  const double otherbegin_window[3] = { 0.45, 0.45, 0.45 };
+  const double otherend_window[3] = { 1.05, 1.05, 1.05 };
+
+  // check that incompatible grid are also incongruent
+  SamplingGrid default_grid(legal_props);
+  // note that we always construct a temporary SamplingGrid from given props
+  CPPUNIT_ASSERT( default_grid.isCompatible(illegal_begin_props) == default_grid.isCongruent(illegal_begin_props));
+  CPPUNIT_ASSERT( default_grid.isCompatible(illegal_end_props) == default_grid.isCongruent(illegal_end_props));
+  CPPUNIT_ASSERT( default_grid.isCompatible(illegal_level_props) == default_grid.isCongruent(illegal_level_props));
+  CPPUNIT_ASSERT( default_grid.isCompatible(legal_props) == default_grid.isCongruent(legal_props) );
+
+  default_grid.setWindowSize(begin, end);
+  // same window
+  {
+    SamplingGrid illegal_begin_grid(illegal_begin_props);
+    SamplingGrid illegal_end_grid(illegal_end_props);
+    SamplingGrid illegal_level_grid(illegal_level_props);
+    SamplingGrid legal_grid(legal_props);
+    illegal_begin_grid.setWindowSize(begin, end);
+    illegal_end_grid.setWindowSize(begin, end);
+    illegal_level_grid.setWindowSize(begin, end);
+    legal_grid.setWindowSize(begin, end);
+    CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(default_grid) );
+    CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(default_grid) );
+    CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(default_grid) );
+    CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
+  }
+
+  // different begin
+  {
+    SamplingGrid illegal_begin_grid(illegal_begin_props);
+    SamplingGrid illegal_end_grid(illegal_end_props);
+    SamplingGrid illegal_level_grid(illegal_level_props);
+    SamplingGrid legal_grid(legal_props);
+    illegal_begin_grid.setWindowSize(otherbegin_window, end);
+    illegal_end_grid.setWindowSize(otherbegin_window, end);
+    illegal_level_grid.setWindowSize(otherbegin_window, end);
+    legal_grid.setWindowSize(begin, end);
+    CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
+  }
+
+  // different end
+  {
+    SamplingGrid illegal_begin_grid(illegal_begin_props);
+    SamplingGrid illegal_end_grid(illegal_end_props);
+    SamplingGrid illegal_level_grid(illegal_level_props);
+    SamplingGrid legal_grid(legal_props);
+    illegal_begin_grid.setWindowSize(begin, otherend_window);
+    illegal_end_grid.setWindowSize(begin, otherend_window);
+    illegal_level_grid.setWindowSize(begin, otherend_window);
+    legal_grid.setWindowSize(begin, end);
+    CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
+  }
+
+  // different begin and end
+  {
+    SamplingGrid illegal_begin_grid(illegal_begin_props);
+    SamplingGrid illegal_end_grid(illegal_end_props);
+    SamplingGrid illegal_level_grid(illegal_level_props);
+    SamplingGrid legal_grid(legal_props);
+    illegal_begin_grid.setWindowSize(otherbegin_window, otherend_window);
+    illegal_end_grid.setWindowSize(otherbegin_window, otherend_window);
+    illegal_level_grid.setWindowSize(otherbegin_window, otherend_window);
+    legal_grid.setWindowSize(begin, end);
+    CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(legal_grid) );
+    CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
+  }
+}
+
 /** UnitTest for integral()
  */

src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp

@@ -27 +27 @@
     CPPUNIT_TEST ( operatorPlusEqual_Test );
     CPPUNIT_TEST ( operatorMinusEqual_Test );
+    CPPUNIT_TEST ( isCongruent_Test );
     CPPUNIT_TEST ( integral_Test );
     CPPUNIT_TEST ( getVolume_Test );
@@ -40 +41 @@
       void tearDown();
       void compatibleGrids_Test();
+      void isCongruent_Test();
       void integral_Test();
       void getVolume_Test();