#
#    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/>.
#
### Rotate to Principal Axis System

AT_SETUP([Molecules - Rotate to PAS])
AT_KEYWORDS([molecules rotate-to-principal-axis-system])

file=test-rotated-z90.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])

file=test-rotated-z180.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])

file=test-rotated-z360.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])

file=test-rotated-xYz20.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file  --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Molecules - Rotate to PAS with Undo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([molecules rotate-to-principal-axis-system undo])

file=test-rotated-z90.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])

file=test-rotated-z180.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])

file=test-rotated-z360.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])

file=test-rotated-xYz20.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file  --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Molecules - Rotate to PAS with Redo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([molecules rotate-to-principal-axis-system redo])

file=test-rotated-z90.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])

file=test-rotated-z180.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])

file=test-rotated-z360.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])

file=test-rotated-xYz20.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file  --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])

AT_CLEANUP