| 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 | ### parsing xyz
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Parser - loading twice the same xyz file])
|
|---|
| 21 | AT_KEYWORDS([parser load xyz select-molecule-by-order select-molecules-atoms translate-atoms])
|
|---|
| 22 |
|
|---|
| 23 | srcfile=water.xyz
|
|---|
| 24 | destfile=doublewater.xyz
|
|---|
| 25 | AT_CHECK([../../molecuilder --dry-run -i $destfile -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/$srcfile --no-dry-run --store-session session-parser-xyz-load-multiply.py --session-type python], 0, [ignore], [ignore])
|
|---|
| 26 | AT_CHECK([grep -v "Command.*DryRun" session-parser-xyz-load-multiply.py >session-parser-xyz-load-multiply_new.py], 0, [ignore], [ignore])
|
|---|
| 27 | AT_CHECK([../../molecuilderguitest session-parser-xyz-load-multiply_new.py], 0, [ignore], [ignore])
|
|---|
| 28 | AT_CHECK([../../molecuilder --dry-run -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0" --no-dry-run --store-session session-parser-xyz-load-multiply.py --session-type python], 0, [ignore], [ignore])
|
|---|
| 29 | AT_CHECK([grep -v "Command.*DryRun" session-parser-xyz-load-multiply.py >session-parser-xyz-load-multiply_new.py], 0, [ignore], [ignore])
|
|---|
| 30 | AT_CHECK([../../molecuilderguitest session-parser-xyz-load-multiply_new.py], 0, [ignore], [ignore])
|
|---|
| 31 | AT_CHECK([diff -I '.*Created by molecuilder.*' $destfile ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/$destfile], 0, [ignore], [ignore])
|
|---|
| 32 |
|
|---|
| 33 | AT_CLEANUP
|
|---|
