Changeset 407782 for src/unittests/ShapeUnittest.cpp

Timestamp:

Jul 14, 2010, 12:42:13 PM (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:

41ea3c

Parents:

5d880e

Message:

Replaced the three single unitVectors with an array to the unitVectors

File:

• src/unittests/ShapeUnittest.cpp (modified) (1 diff)

src/unittests/ShapeUnittest.cpp

@@ -24 +24 @@
 void ShapeUnittest::setUp()
 {
-  v000 =  0*e1+0*e2+0*e3;
-  v100 =  1*e1+0*e2+0*e3;
-  v200 = -1*e1+0*e2+0*e3;
-  v010 =  0*e1+1*e2+0*e3;
-  v110 =  1*e1+1*e2+0*e3;
-  v210 = -1*e1+1*e2+0*e3;
-  v020 =  0*e1-1*e2+0*e3;
-  v120 =  1*e1-1*e2+0*e3;
-  v220 = -1*e1-1*e2+0*e3;
-  v001 =  0*e1+0*e2+1*e3;
-  v101 =  1*e1+0*e2+1*e3;
-  v201 = -1*e1+0*e2+1*e3;
-  v011 =  0*e1+1*e2+1*e3;
-  v111 =  1*e1+1*e2+1*e3;
-  v211 = -1*e1+1*e2+1*e3;
-  v021 =  0*e1-1*e2+1*e3;
-  v121 =  1*e1-1*e2+1*e3;
-  v221 = -1*e1-1*e2+1*e3;
-  v002 =  0*e1+0*e2-1*e3;
-  v102 =  1*e1+0*e2-1*e3;
-  v202 = -1*e1+0*e2-1*e3;
-  v012 =  0*e1+1*e2-1*e3;
-  v112 =  1*e1+1*e2-1*e3;
-  v212 = -1*e1+1*e2-1*e3;
-  v022 =  0*e1-1*e2-1*e3;
-  v122 =  1*e1-1*e2-1*e3;
-  v222 = -1*e1-1*e2-1*e3;
+  v000 =  0*unitVec[0]+0*unitVec[1]+0*unitVec[2];
+  v100 =  1*unitVec[0]+0*unitVec[1]+0*unitVec[2];
+  v200 = -1*unitVec[0]+0*unitVec[1]+0*unitVec[2];
+  v010 =  0*unitVec[0]+1*unitVec[1]+0*unitVec[2];
+  v110 =  1*unitVec[0]+1*unitVec[1]+0*unitVec[2];
+  v210 = -1*unitVec[0]+1*unitVec[1]+0*unitVec[2];
+  v020 =  0*unitVec[0]-1*unitVec[1]+0*unitVec[2];
+  v120 =  1*unitVec[0]-1*unitVec[1]+0*unitVec[2];
+  v220 = -1*unitVec[0]-1*unitVec[1]+0*unitVec[2];
+  v001 =  0*unitVec[0]+0*unitVec[1]+1*unitVec[2];
+  v101 =  1*unitVec[0]+0*unitVec[1]+1*unitVec[2];
+  v201 = -1*unitVec[0]+0*unitVec[1]+1*unitVec[2];
+  v011 =  0*unitVec[0]+1*unitVec[1]+1*unitVec[2];
+  v111 =  1*unitVec[0]+1*unitVec[1]+1*unitVec[2];
+  v211 = -1*unitVec[0]+1*unitVec[1]+1*unitVec[2];
+  v021 =  0*unitVec[0]-1*unitVec[1]+1*unitVec[2];
+  v121 =  1*unitVec[0]-1*unitVec[1]+1*unitVec[2];
+  v221 = -1*unitVec[0]-1*unitVec[1]+1*unitVec[2];
+  v002 =  0*unitVec[0]+0*unitVec[1]-1*unitVec[2];
+  v102 =  1*unitVec[0]+0*unitVec[1]-1*unitVec[2];
+  v202 = -1*unitVec[0]+0*unitVec[1]-1*unitVec[2];
+  v012 =  0*unitVec[0]+1*unitVec[1]-1*unitVec[2];
+  v112 =  1*unitVec[0]+1*unitVec[1]-1*unitVec[2];
+  v212 = -1*unitVec[0]+1*unitVec[1]-1*unitVec[2];
+  v022 =  0*unitVec[0]-1*unitVec[1]-1*unitVec[2];
+  v122 =  1*unitVec[0]-1*unitVec[1]-1*unitVec[2];
+  v222 = -1*unitVec[0]-1*unitVec[1]-1*unitVec[2];
 }