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testsuite-fragmentation-analyse-fragment-results.at@ 55e1bc

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Last change on this file since 55e1bc was 55e1bc, checked in by Frederik Heber <heber@…>, 12 years ago

FragmentationResultContainer is serializable.

FragmentationAutomationAction stores container in file if given.
AnalyseFragmentationResultsAction parses container from file if given.
this means that calculation of results and analysis can now either be done jointly in one go or split into two separate calls of molecuilder.
added regression test for AnalyseFragmentationResults.

Property mode set to 100644

File size: 1.7 KB

Rev	Line
[55e1bc]	1	#
	2	# MoleCuilder - creates and alters molecular systems
	3	# Copyright (C) 2013 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	### fragment the molecule and check the number of configs
	19
	20	AT_SETUP([Fragmentation - Analyse fragmentation results])
	21	AT_KEYWORDS([fragmentation analyse-fragment-results])
	22
	23	file=BondFragmentResults.dat
	24	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0)
	25	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
	26	AT_CHECK([../../molecuilder --analyse-fragment-results --fragment-resultfile $file], 0, [ignore], [ignore])
	27	AT_CHECK([output=BondFragment_Energy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/$output], 0, [ignore], [ignore])
	28	AT_CHECK([output=BondFragment_Forces.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/$output], 0, [ignore], [ignore])
	29	AT_CHECK([output=BondFragment_Times.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/$output], 0, [ignore], [ignore])
	30
	31	AT_CLEANUP

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