source: tests/regression/testsuite-graph.at@ f0d1f0

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 Candidate_v1.7.0 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
Last change on this file since f0d1f0 was 4e855e, checked in by Frederik Heber <heber@…>, 15 years ago

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.
  • Property mode set to 100644
File size: 2.1 KB
Line 
1AT_BANNER([MoleCuilder - Graph routines test])
2# 1. DFS analysis
3AT_SETUP([Graph - DFS analysis])
4AT_KEYWORDS([graph])
5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test.conf .], 0)
6AT_CHECK([../../molecuilder -i test.conf -v 3 -D 2.], 0, [stdout], [stderr])
7AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1
8], [ignore])
9AT_CLEANUP
10
11AT_SETUP([Graph - DFS analysis with bond length table])
12AT_KEYWORDS([graph])
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test2.conf .], 0)
14AT_DATA([table1.dat],[. H
15H 1.
16])
17AT_DATA([table2.dat],[. H
18H 1.5
19])
20AT_CHECK([../../molecuilder -i test2.conf -v 4 -g table1.dat -D 2.], 0, [stdout], [stderr])
21AT_CHECK([fgrep -c "Ion_Type1_1" stdout], 0, [2
22], [ignore])
23AT_CHECK([../../molecuilder -i test2.conf -v 4 -g table2.dat -D 3.], 0, [stdout], [stderr])
24AT_CHECK([fgrep -c "Ion_Type1_1" stdout], 0, [1
25], [ignore])
26AT_CHECK([fgrep -c "Ion_Type1_2" stdout], 0, [1
27], [ignore])
28AT_CLEANUP
29
30AT_SETUP([Graph - subgraph dissection])
31AT_KEYWORDS([graph])
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0)
33AT_CHECK([../../molecuilder -i test.conf -v 3 -I], 0, [stdout], [stderr])
34AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore])
35AT_CLEANUP
36
37AT_SETUP([Graph - subgraph dissection with Undo/Redo])
38AT_KEYWORDS([graph])
39AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0)
40AT_CHECK([../../molecuilder -i test.conf -v 3 -I], 0, [stdout], [stderr])
41AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore])
42AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0)
43AT_CHECK([../../molecuilder -i test.conf -v 3 -I --undo], 0, [stdout], [stderr])
44AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore])
45AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0)
46AT_CHECK([../../molecuilder -i test.conf -v 3 -I --undo --redo], 0, [stdout], [stderr])
47AT_CHECK([grep -c "I scanned 31 molecules." stdout], 0, [2
48], [ignore])
49AT_CLEANUP
50
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