source: tests/regression/Options/ElementsDb/testsuite-options-elements-db.at@ 25f8f7

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 25f8f7 was 6253ed, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: Added license disclaimer to every testfile .at of the testsuite as well.

  • so far, there was no disclaimer on the copyright of the code.
  • Property mode set to 100644
File size: 4.8 KB
RevLine 
[6253ed]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#
19# MoleCuilder - creates and alters molecular systems
20# Copyright (C) 2008-2012 University of Bonn
21#
22# This program is free software: you can redistribute it and/or modify
23# it under the terms of the GNU General Public License as published by
24# the Free Software Foundation, either version 3 of the License, or
25# (at your option) any later version.
26#
27# This program is distributed in the hope that it will be useful,
28# but WITHOUT ANY WARRANTY; without even the implied warranty of
29# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
30# GNU General Public License for more details.
31#
32# You should have received a copy of the GNU General Public License
33# along with this program. If not, see <http://www.gnu.org/licenses/>.
34#
[2700983]35### element database
36
37AT_SETUP([Standard Options - element database])
[e611dc]38AT_KEYWORDS([options element-db])
[e69c87]39
[220cf64]40file=test.conf
[2700983]41AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
42#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
[220cf64]43Hydrogen H 1 1 s 1 1. 0.23 1.09
44Helium He 1 18 p 2 4. 1.5 1.4
[2700983]45]])
[220cf64]46AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
47AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[2700983]48AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
49AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
50AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
51AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]52AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
53AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
[e69c87]54
55AT_CLEANUP
56
57
58AT_SETUP([Standard Options - element database with Undo])
[e611dc]59AT_KEYWORDS([options element-db undo])
[e69c87]60
[220cf64]61file=test.conf
[e69c87]62AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
63#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
64Hydrogen H 1 1 s 1 1.008 0.23 1.09
65Helium He 1 18 p 2 4.003 1.5 1.4
66]])
[220cf64]67AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
68AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e69c87]69AT_CHECK([../../molecuilder -i test.conf -e ./ --undo], 0, [stdout], [stderr])
70AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
71AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
72AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]73AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 1, [ignore], [ignore])
74AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 0, [ignore], [ignore])
[e69c87]75
76AT_CLEANUP
77
78
79AT_SETUP([Standard Options - element database with Redo])
[e611dc]80AT_KEYWORDS([options element-db redo])
[e69c87]81
[220cf64]82file=test.conf
[e69c87]83AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
84#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
[220cf64]85Hydrogen H 1 1 s 1 1.000 0.23 1.09
[e69c87]86Helium He 1 18 p 2 4.003 1.5 1.4
87]])
[220cf64]88AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
89AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e69c87]90AT_CHECK([../../molecuilder -i test.conf -e ./ --undo --redo], 0, [stdout], [stderr])
91AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
92AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
93AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]94AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
95AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
[e69c87]96
[2700983]97AT_CLEANUP
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