Changeset 4e855e for tests/regression

Timestamp:

Feb 4, 2011, 6:56:38 PM (14 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:

febef3

Parents:

fd3788

git-author:

Frederik Heber <heber@…> (02/04/11 18:54:12)

git-committer:

Frederik Heber <heber@…> (02/04/11 18:56:38)

Message:

BondGraph::LoadBondLengthTable() now accepts istream instead of const char *.

• This has been quite a lot of work because the matrix parsing is involved.
• Hence, the fix is not really clean, this should get fixed as soon as we deal with the BondGraph implementation.
• This fixes ticket #130.

Location:

tests/regression

Files:

• Graph/1/pre/test2.conf (added)
• testsuite-graph.at (modified) (1 diff)

tests/regression/testsuite-graph.at

@@ -6 +6 @@
 AT_CHECK([../../molecuilder -i test.conf  -v 3 -D 2.], 0, [stdout], [stderr])
 AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1
+], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Graph - DFS analysis with bond length table])
+AT_KEYWORDS([graph])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test2.conf .], 0)
+AT_DATA([table1.dat],[. H
+H       1.
+])
+AT_DATA([table2.dat],[. H
+H       1.5
+])
+AT_CHECK([../../molecuilder -i test2.conf -v 4 -g table1.dat -D 2.], 0, [stdout], [stderr])
+AT_CHECK([fgrep -c "Ion_Type1_1" stdout], 0, [2
+], [ignore])
+AT_CHECK([../../molecuilder -i test2.conf -v 4 -g table2.dat -D 3.], 0, [stdout], [stderr])
+AT_CHECK([fgrep -c "Ion_Type1_1" stdout], 0, [1
+], [ignore])
+AT_CHECK([fgrep -c "Ion_Type1_2" stdout], 0, [1
 ], [ignore])
 AT_CLEANUP