Context Navigation

testsuite-fill-regular-grid-with-minimum-distance-to-surface.at@ b9d387

Visit:

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 b9d387 was b9d387, checked in by Frederik Heber <heber@…>, 9 years ago

Added regression test for fill-regular-grid that with minimum distance.

test is marked as XFAIL for now due to missing minimum distance consideration.

Property mode set to 100644

File size: 1.8 KB

Rev	Line
[b9d387]	1	#
	2	# MoleCuilder - creates and alters molecular systems
	3	# Copyright (C) 2016 Frederik Heber
	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 with minimum distance
	19
	20	AT_SETUP([Filling - Fill regular grid with surface and minimum distance])
	21	AT_KEYWORDS([filling fill-regular-grid add-empty-boundary minimum-distance])
	22	AT_XFAIL_IF([/bin/true])
	23
	24	file=amylose_filled_water.pdb
	25	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb $file], 0)
	26	AT_CHECK([chmod u+w $file], 0)
	27	AT_CHECK([../../molecuilder -i $file --add-empty-boundary .25,.25,.25 --select-all-atoms --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.pdb --select-molecule-by-order -1 --fill-regular-grid --mesh-size 3 3 12 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 2.5 --min-distance 1. --DoRotate 1 --random-molecule-displacement 0.1], 0, [stdout], [stderr])
	28	AT_CHECK([grep -q "INFO: 57 out of 108 returned true from predicate." stdout], 0)
	29	AT_CHECK([diff -I'.reated by molecuilder.' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
	30
	31	AT_CLEANUP
	32

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format