Changeset 1024cb for tests/regression/Domain/5/post

Timestamp:

May 31, 2010, 5:32:27 PM (15 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:

e08c46

Parents:

42af9e (diff), a7b761b (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Frederik Heber <heber@…> (05/31/10 17:29:30)

git-committer:

Frederik Heber <heber@…> (05/31/10 17:32:27)

Message:

Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

Integration of MoleculeStartEndSwitch had the following consequences:

• no more AtomCount -> getAtomCount()
• no more start/end -> begin(), end() and iterator
• no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)

There is still a huge problem with bonds. One test runs into an endless loop.

Signed-off-by: Frederik Heber <heber@…>

File:

• tests/regression/Domain/5/post/test.conf (modified) (1 diff)

tests/regression/Domain/5/post/test.conf

@@ -71 +71 @@
 Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type2_1     4.891042973     3.275186040     3.182297433     0 # molecule nr 0
-Ion_Type2_2     4.266392982     4.158586027     3.182297433     0 # molecule nr 1
-Ion_Type2_3     3.641792991     3.275186040     3.182297433     0 # molecule nr 2
-Ion_Type1_1     4.891042973     2.645886050     2.381297445     0 # molecule nr 3
-Ion_Type1_2     4.891042973     2.645886050     3.983297422     0 # molecule nr 4
-Ion_Type1_3     5.336019804     3.904536878     3.182297433     0 # molecule nr 5
-Ion_Type1_4     4.266392982     4.787886018     2.381297445     0 # molecule nr 6
-Ion_Type1_5     4.266392982     4.787886018     3.983297422     0 # molecule nr 7
-Ion_Type1_6     3.196816159     3.904536877     3.182297433     0 # molecule nr 8
-Ion_Type1_7     3.641792991     2.645886050     2.381297445     0 # molecule nr 9
-Ion_Type1_8     3.641792991     2.645886050     3.983297422     0 # molecule nr 10
+Ion_Type1_1     4.891042973     2.645886050     2.381297445     0 # molecule nr 0
+Ion_Type1_2     4.891042973     2.645886050     3.983297422     0 # molecule nr 1
+Ion_Type1_3     5.336019804     3.904536878     3.182297433     0 # molecule nr 2
+Ion_Type1_4     4.266392982     4.787886018     2.381297445     0 # molecule nr 3
+Ion_Type1_5     4.266392982     4.787886018     3.983297422     0 # molecule nr 4
+Ion_Type1_6     3.196816159     3.904536877     3.182297433     0 # molecule nr 5
+Ion_Type1_7     3.641792991     2.645886050     2.381297445     0 # molecule nr 6
+Ion_Type1_8     3.641792991     2.645886050     3.983297422     0 # molecule nr 7
+Ion_Type2_1     4.891042973     3.275186040     3.182297433     0 # molecule nr 8
+Ion_Type2_2     4.266392982     4.158586027     3.182297433     0 # molecule nr 9
+Ion_Type2_3     3.641792991     3.275186040     3.182297433     0 # molecule nr 10