source: tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at

Candidate_v1.6.1
Last change on this file was 4c6f0d, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

FIX: server-port was invalid.

  • Property mode set to 100644
File size: 2.9 KB
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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### calculate fragment energies with mpqc
19
20AT_SETUP([Fragmentation Automation - Fragmentation fails correctly])
21AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])
22
23file=test.conf
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
25AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
26AT_CHECK([../../molecuilder --dry-run -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr])
29
30AT_CLEANUP
31
32AT_SETUP([Fragmentation Automation - Fragmentation fails, more Actions still in queue])
33AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])
34
35file=test.conf
36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
37AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
38AT_CHECK([../../molecuilder --dry-run -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false --analyse-fragment-results --fragment-prefix $FILENAME --fragment-resultfile ${FILENAME}_results.dat --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])
39AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore])
40AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr])
41
42AT_CLEANUP
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