Changeset 3d9a8d for src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp

Timestamp:

Feb 14, 2013, 1:29:24 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:

98f8fe

Parents:

e089fb

git-author:

Frederik Heber <heber@…> (12/04/12 09:32:04)

git-committer:

Frederik Heber <heber@…> (02/14/13 13:29:24)

Message:

SamplingGrid has no more size parameter but an end array.

• this rather fits into scheme with the later to come window.
• also several changes in interface due to SamplingGrid::size -> ::end[3] replacement.

File:

• src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (modified) (3 diffs)

src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp ¶

@@ -60 +60 @@
   // create the grid
   const double begin[3] = { 0., 0., 0. };
-  props = new SamplingGridProperties(begin, 1., 2);
+  const double end[3] = { 1., 1., 1. };
+  props = new SamplingGridProperties(begin, end, 2);
 }
 
@@ -75 +76 @@
   const double begin[3] = { 0., 0., 0. };
   const double otherbegin[3] = { 1., 0.1, -0.5 };
+  const double end[3] = { 1., 1., 1. };
+  const double otherend[3] = { 2., 2., 2. };
 
   // create other props
-  SamplingGridProperties sameprops(begin, 1., 2);
-  SamplingGridProperties otherprops(otherbegin, 1., 2);
-  SamplingGridProperties anotherprops(begin, 2., 2);
-  SamplingGridProperties moreotherprops(begin, 1., 4);
+  SamplingGridProperties sameprops(begin, end, 2);
+  SamplingGridProperties otherprops(otherbegin, end, 2);
+  SamplingGridProperties anotherprops(begin, otherend, 2);
+  SamplingGridProperties moreotherprops(begin, end, 4);
 
   CPPUNIT_ASSERT( props->isCompatible(*props) );
@@ -99 +102 @@
   const double begin[3] = { 0., 0., 0. };
   const double otherbegin[3] = { 1., 0.1, -0.5 };
+  const double end[3] = { 1., 1., 1. };
+  const double otherend[3] = { 2., 2., 2. };
 
   // create other props
-  SamplingGridProperties sameprops(begin, 1., 2);
-  SamplingGridProperties otherprops(otherbegin, 1., 2);
-  SamplingGridProperties anotherprops(begin, 2., 2);
-  SamplingGridProperties moreotherprops(begin, 1., 4);
+  SamplingGridProperties sameprops(begin, end, 2);
+  SamplingGridProperties otherprops(otherbegin, end, 2);
+  SamplingGridProperties anotherprops(begin, otherend, 2);
+  SamplingGridProperties moreotherprops(begin, end, 4);
 
   CPPUNIT_ASSERT( *props == *props );