source: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at@ d893672

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
### 3. (un)select molecules by formula


AT_SETUP([Selection - Molecule by formula])
AT_KEYWORDS([selection molecule select-molecules-by-formula])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=water.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=ethanol.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=benzene.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Selection - Molecule by formula with Undo])
AT_KEYWORDS([selection molecule select-molecules-by-formula undo])

comparisonfile=empty.xyz
regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=empty1.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=empty2.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=empty3.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Selection - Molecule by formula with Redo])
AT_KEYWORDS([selection molecule select-molecules-by-formula redo])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=water.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=ethanol.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
srcfile=mix.xyz
testfile=test.xyz
targetfile=benzene.xyz
AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])

AT_CLEANUP