| [dd6c07] | 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 | ### fragment the molecule and check the number of configs
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Fragmentation - Fragmentation])
|
|---|
| 21 | AT_KEYWORDS([fragmentation fragment-molecule])
|
|---|
| 22 |
|
|---|
| 23 | file=test.conf
|
|---|
| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
|
|---|
| 25 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
|
|---|
| 26 | AT_CHECK([../../molecuilder --dry-run -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp" --no-dry-run --store-session session-fragmentation-fragment-molecule.py --session-type python], 0, [ignore], [ignore])
|
|---|
| 27 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragment-molecule.py >session-fragmentation-fragment-molecule_new.py], 0, [ignore], [ignore])
|
|---|
| 28 | AT_CHECK([../../molecuilderguitest session-fragmentation-fragment-molecule_new.py], 0, [ignore], [ignore])
|
|---|
| 29 | #AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore])
|
|---|
| 30 | #AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore])
|
|---|
| 31 | #AT_CHECK([diff BondFragment2.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.conf], 0, [ignore], [ignore])
|
|---|
| 32 | #AT_CHECK([diff BondFragment3.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.conf], 0, [ignore], [ignore])
|
|---|
| 33 | #AT_CHECK([diff BondFragment4.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.conf], 0, [ignore], [ignore])
|
|---|
| 34 | AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5
|
|---|
| 35 | ], [ignore])
|
|---|
| 36 |
|
|---|
| 37 | AT_CLEANUP
|
|---|
| 38 |
|
|---|
| 39 | AT_SETUP([Fragmentation - Fragmentation with cycles])
|
|---|
| 40 | AT_KEYWORDS([fragmentation fragment-molecule cycle])
|
|---|
| 41 |
|
|---|
| 42 | file=benzene.pdb
|
|---|
| 43 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/$file $file], 0)
|
|---|
| 44 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
|
|---|
| 45 | AT_CHECK([../../molecuilder --dry-run -i $file --update-molecules --select-all-atoms --fragment-molecule ./BondFragment --DoCyclesFull 1 --distance 2 --order 2 --output-types "xyz" --no-dry-run --store-session session-fragmentation-fragment-molecule.py --session-type python], 0, [ignore], [ignore])
|
|---|
| 46 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragment-molecule.py >session-fragmentation-fragment-molecule_new.py], 0, [ignore], [ignore])
|
|---|
| 47 | AT_CHECK([../../molecuilderguitest session-fragmentation-fragment-molecule_new.py], 0, [ignore], [ignore])
|
|---|
| 48 | AT_CHECK([ls -l BondFragment??.xyz | wc -l], 0, [13
|
|---|
| 49 | ], [ignore])
|
|---|
| 50 | AT_CHECK([cat <BondFragment12.xyz | wc -l], 0, [14
|
|---|
| 51 | ], [ignore])
|
|---|
| 52 | AT_CHECK([cat <BondFragmentCycles.dat | wc -w], 0, [6
|
|---|
| 53 | ], [ignore])
|
|---|
| 54 |
|
|---|
| 55 | AT_CLEANUP
|
|---|
