Context Navigation

testsuite-suspend-in-water.at@ 92d0e6

Visit:

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision

Last change on this file since 92d0e6 was 2440ce, checked in by Frederik Heber <heber@…>, 10 years ago

FIX: Changed SuspendInMoleculeAction to catch segfault when rho=1 was given.

however, the action is still not tested to work.
TESTFIX: suspend-in-water gets parameter density via "density" not via "suspend-in-water", set desired density to faulting 1 for the moment.
TESTFIX: added water molecule to test.conf, to have at least two molecules.

Property mode set to 100644

File size: 3.6 KB

Rev	Line
[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	#
[08e6c8]	18	### suspend in water with certain density
	19
[2440ce]	20	AT_SETUP([Filling - suspend in water fails with rho=1])
	21	AT_KEYWORDS([filling suspend-in-water])
	22
	23	file=test.conf
	24	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
	25	AT_CHECK([chmod u+w $file], 0)
	26	AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
	27
	28	AT_CLEANUP
	29
	30	AT_SETUP([Filling - suspend in water fails with just one molecule])
	31	AT_KEYWORDS([filling suspend-in-water])
	32
	33	file=single_molecule.conf
	34	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
	35	AT_CHECK([chmod u+w $file], 0)
	36	AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
	37	AT_CHECK([grep "at least two molecules" stdout], 0, [ignore], [ignore])
	38
	39	AT_CLEANUP
	40
	41	# rho must be on same side of 1 as the present density
	42	AT_SETUP([Filling - suspend in water fails with wrong rho])
	43	AT_KEYWORDS([filling suspend-in-water])
	44
	45	file=test.conf
	46	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
	47	AT_CHECK([chmod u+w $file], 0)
	48	AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density .5], 5, [stdout], [stderr])
	49	AT_CHECK([grep "Desired and present molecular densities must both be either" stdout], 0, [ignore], [ignore])
	50
	51	AT_CLEANUP
	52
[08e6c8]	53	AT_SETUP([Filling - suspend in water])
[23b0c2]	54	AT_XFAIL_IF([/bin/true])
[e611dc]	55	AT_KEYWORDS([filling suspend-in-water])
[23b0c2]	56
	57	file=test.conf
[2440ce]	58	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
[23b0c2]	59	AT_CHECK([chmod u+w $file], 0)
[2440ce]	60	AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2.], 5, [stdout], [stderr])
[7db9bd]	61	AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
[23b0c2]	62
[08e6c8]	63	AT_CLEANUP
[e69c87]	64
	65	AT_SETUP([Filling - suspend in water with Undo])
	66	AT_XFAIL_IF([/bin/true])
[e611dc]	67	AT_KEYWORDS([filling suspend-in-water undo])
[e69c87]	68
	69	file=test.conf
[7db9bd]	70	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
[e69c87]	71	AT_CHECK([chmod u+w $file], 0)
[2440ce]	72	AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo], 0, [stdout], [stderr])
[7db9bd]	73	AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
[e69c87]	74
	75	AT_CLEANUP
	76
	77
	78	AT_SETUP([Filling - suspend in water with Redo])
	79	AT_XFAIL_IF([/bin/true])
[e611dc]	80	AT_KEYWORDS([filling suspend-in-water redo])
[e69c87]	81
	82	file=test.conf
[7db9bd]	83	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
[e69c87]	84	AT_CHECK([chmod u+w $file], 0)
[2440ce]	85	AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo --redo], 0, [stdout], [stderr])
[7db9bd]	86	AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
[e69c87]	87
	88	AT_CLEANUP

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

Download in other formats:

Original Format