source: tests/regression/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at@ 0d97b4

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 0d97b4 was 0d97b4, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.
  • Property mode set to 100644
File size: 2.0 KB
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1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### calculate molar mass
19
20AT_SETUP([Analysis - Calculate molar mass])
21AT_KEYWORDS([analysis reaction calculate-molar-mass])
22
23# empty domain
24AT_CHECK([../../molecuilder --calculate-molar-mass], 0, [stdout], [stderr])
25AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
26AT_CHECK([egrep "mass.* is 0 " stdout], 0, [ignore], [ignore])
27
28# nothing selection
29AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --calculate-molar-mass], 0, [stdout], [stderr])
30AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
31AT_CHECK([egrep "mass.*is 0 " stdout], 0, [ignore], [ignore])
32
33# all selected
34AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --select-all-atoms --calculate-molar-mass], 0, [stdout], [stderr])
35AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
36AT_CHECK([egrep "mass.*is 39.94" stdout], 0, [ignore], [ignore])
37
38# only hydrogen selected
39AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/water.xyz --select-atom-by-element 1 --calculate-molar-mass], 0, [stdout], [stderr])
40AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
41AT_CHECK([egrep "mass.*is 2.016" stdout], 0, [ignore], [ignore])
42
43AT_CLEANUP
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