source: tests/regression/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at@ f89b45

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
Last change on this file since f89b45 was 55f299, checked in by Frederik Heber <heber@…>, 13 years ago

Added Reaction CalculateMolarMassAction.
  • Property mode set to 100644
File size: 1.3 KB
Line 
1### calculate molar mass
2
3AT_SETUP([Analysis - Calculate molar mass])
4AT_KEYWORDS([analysis reaction calculate-molar-mass])
5
6# empty domain
7AT_CHECK([../../molecuilder --calculate-molar-mass], 0, [stdout], [stderr])
8AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
9AT_CHECK([egrep "mass.* is 0 " stdout], 0, [ignore], [ignore])
10
11# nothing selection
12AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --calculate-molar-mass], 0, [stdout], [stderr])
13AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
14AT_CHECK([egrep "mass.*is 0 " stdout], 0, [ignore], [ignore])
15
16# all selected
17AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --select-all-atoms --calculate-molar-mass], 0, [stdout], [stderr])
18AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
19AT_CHECK([egrep "mass.*is 39.94" stdout], 0, [ignore], [ignore])
20
21# only hydrogen selected
22AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/water.xyz --select-atom-by-element 1 --calculate-molar-mass], 0, [stdout], [stderr])
23AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
24AT_CHECK([egrep "mass.*is 2.016" stdout], 0, [ignore], [ignore])
25
26AT_CLEANUP
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