source: tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at@ 36f45c

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 36f45c was 36f45c, checked in by Frederik Heber <heber@…>, 10 years ago

FIX: Renamed testsuite-molecules-fill-.. -> testsuite-fill-.. in Filling/.
  • Property mode set to 100644
File size: 4.2 KB
Line 
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### fill regular grid with surface
19
20AT_SETUP([Filling - Fill regular grid with surface and no atoms])
21AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
22
23file=solved_double_sles.data
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26# check that specifying radius but selecting no atoms is wrong
27AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 5, [stdout], [stderr])
28
29AT_CLEANUP
30
31AT_SETUP([Filling - Fill regular grid with surface])
32AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
33
34file=solved_double_sles.data
35AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
36AT_CHECK([chmod u+w $file], 0)
37AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 0, [stdout], [stderr])
38AT_CHECK([grep "118 out of 125 returned true from predicate" stdout], 0, [ignore], [ignore])
39AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
40
41AT_CLEANUP
42
43
44AT_SETUP([Filling - Fill regular grid with surface with Undo])
45AT_KEYWORDS([filling fill-regular-grid undo])
46
47file=solved_double_sles.data
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
49AT_CHECK([chmod u+w $file], 0)
50AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo], 0, [stdout], [stderr])
51AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/double_sles-undo.data], 0, [ignore], [ignore])
52
53AT_CLEANUP
54
55
56AT_SETUP([Filling - Fill regular grid with surface with Redo])
57AT_KEYWORDS([filling fill-regular-grid redo])
58
59file=solved_double_sles.data
60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
61AT_CHECK([chmod u+w $file], 0)
62AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --redo], 0, [stdout], [stderr])
63AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
64
65AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.