| [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 | #
|
|---|
| [7811bf] | 18 | ### check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
|
|---|
| 19 |
|
|---|
| 20 | # NOTE: Result code of 2 is not returned if "-v 1" is missing, then sequence of atoms is changed all the time and Adjacency files never match.
|
|---|
| 21 | AT_SETUP([Fragmentation - Fragmentation is at MaxOrder])
|
|---|
| [321470] | 22 | AT_KEYWORDS([fragmentation fragment-molecule])
|
|---|
| 23 | # is set to XFAIL as OrderAtSite is currently deleted after fragmentation
|
|---|
| 24 | # since it comes in the way of molecular dynamic runs (which is a MakroAction)
|
|---|
| 25 | # hence we have no way of removing OrderAtSite only for this action.
|
|---|
| 26 | AT_XFAIL_IF([/bin/true])
|
|---|
| [23b0c2] | 27 |
|
|---|
| 28 | file=test.conf
|
|---|
| [7db9bd] | 29 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule-MaxOrder/pre/test.conf $file], 0)
|
|---|
| [c8b17b] | 30 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
|
|---|
| [2a0eb0] | 31 | AT_CHECK([../../molecuilder -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore])
|
|---|
| 32 | AT_CHECK([../../molecuilder -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 2, [ignore], [ignore])
|
|---|
| [23b0c2] | 33 |
|
|---|
| [7811bf] | 34 | AT_CLEANUP
|
|---|
