source: tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at@ 23b0c2

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 23b0c2 was 23b0c2, checked in by Frederik Heber <heber@…>, 15 years ago

Restructured test*.at files: 3-step-rule.

  • three-step rule: setup, test, cleanup is now each separated by empty line.
  • test file name is (most of the time) placed into variable $file.
  • Property mode set to 100644
File size: 1.6 KB
Line 
1### parsing tremolo
2
3AT_SETUP([Parser - loading empty tremolo file])
4AT_KEYWORDS([parser,tremolo,emptyfile])
5
6file=empty.data
7AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/empty.data $file], 0, [ignore], [ignore])
8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder -i $file -o tremolo], 0, [ignore], [ignore])
10
11AT_CLEANUP
12
13
14AT_SETUP([Parser - loading tremolo file])
15AT_KEYWORDS([parser,tremolo])
16
17file=argon.data
18AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data $file], 0, [ignore], [ignore])
19AT_CHECK([chmod u+w $file], 0)
20AT_CHECK([../../molecuilder -i $file -o tremolo], 0, [ignore], [ignore])
21AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
22AT_CLEANUP
23
24
25AT_SETUP([Parser - saving tremolo file])
26AT_KEYWORDS([parser,tremolo])
27
28file=test.data
29AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.data $file], 0, [ignore], [ignore])
30AT_CHECK([../../molecuilder -i $file -o tremolo --output store.data], 0, [ignore], [ignore])
31AT_CHECK([diff -w -I '#.*' store.data ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])
32
33AT_CLEANUP
34
35
36AT_SETUP([Parser - storing tremolo from loaded xyz file])
37AT_KEYWORDS([parser,tremolo,xyz])
38
39AT_CHECK([../../molecuilder -i test.xyz -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.xyz], 0, [ignore], [ignore])
40AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/$file], 0, [ignore], [ignore])
41
42AT_CLEANUP
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