Context Navigation

testsuite-molecules-fragmentation-bond-file.at@ 80ca29

Visit:

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 80ca29 was cdaae6, checked in by Frederik Heber <heber@…>, 14 years ago

FIX: BondedParticle::OutputAdjacency() and ::OutputBonds() give uncorrected ids.

tremolo's Id starts at 1, internal (molecular) ones however start at 0. This causes undesired behavior when parsing .dbond files.
TESTFIX: changed ids in .dbond and .adj files of regression tests Molecules/BondFile, Molecules/SaveAdjacency, and Molecules/SaveBonds.

Property mode set to 100644

File size: 1.9 KB

Line
1	### Bonds from file
2
3	AT_SETUP([Molecules - Fragmentation bonds file])
4	AT_KEYWORDS([molecules bond-file])
5
6	file=test.conf
7	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
8	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
9	AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 1], 0, [stdout], [stderr])
10	AT_CHECK([file=test.pdb; diff -w -I '.reated by molecuilder.' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
11
12	AT_CLEANUP
13
14
15	AT_SETUP([Molecules - Fragmentation bonds file with Undo])
16	AT_XFAIL_IF([/bin/true])
17	AT_KEYWORDS([molecules bond-file undo])
18
19	file=test.conf
20	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
21	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
22	AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 1 --undo], 0, [stdout], [stderr])
23	AT_CHECK([file=test.pdb; diff -w -I '.reated by molecuilder.' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
24
25	AT_CLEANUP
26
27
28	AT_SETUP([Molecules - Fragmentation bonds file with Redo])
29	AT_XFAIL_IF([/bin/true])
30	AT_KEYWORDS([molecules bond-file redo])
31
32	file=test.conf
33	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
34	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
35	AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 1 --undo --redo], 0, [stdout], [stderr])
36	AT_CHECK([file=test.pdb; diff -w -I '.reated by molecuilder.' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
37
38	AT_CLEANUP
39

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format