#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2014 Frederik Heber
#
#    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/>.
#
### create Micelle by filling sphere's surface

AT_SETUP([Filling - Creating micelle by surface filling])
AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system])

file=tensid.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder \
	--parse-tremolo-potentials tensid.potentials \
	-i $file \
	--select-all-molecules \
	--rotate-to-principal-axis-system "0,0,-1" \
	--create-shape \
		--shape-name "sphere1" \
		--shape-type "sphere" \
		--translation "0,0,0" \
		--stretch "20.,20.,20." \
	--select-shape-by-name "sphere1" \
	--fill-surface \
		--count 20 \
		--min-distance 3.1 \
		--Alignment-Axis "0,0,1"
], 0, [stdout], [stderr])
AT_CHECK([grep "20 out of 20 returned true from predicate" stdout], 0, [ignore], [ignore])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - Creating micelle by surface filling with Undo])
AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system undo])

file=tensid-undo.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder \
	--parse-tremolo-potentials tensid.potentials \
	-i $file \
	--select-all-molecules \
	--rotate-to-principal-axis-system "0,0,-1" \
	--create-shape \
		--shape-name "sphere1" \
		--shape-type "sphere" \
		--translation "0,0,0" \
		--stretch "20.,20.,20." \
	--select-shape-by-name "sphere1" \
	--fill-surface \
		--count 20 \
		--min-distance 3.1 \
		--Alignment-Axis "0,0,1" \
	--undo
], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Filling - Creating micelle by surface filling with Redo])
AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system redo])

file=tensid.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder \
	--parse-tremolo-potentials tensid.potentials \
	-i $file \
	--select-all-molecules \
	--rotate-to-principal-axis-system "0,0,-1" \
	--create-shape \
		--shape-name "sphere1" \
		--shape-type "sphere" \
		--translation "0,0,0" \
		--stretch "20.,20.,20." \
	--select-shape-by-name "sphere1" \
	--fill-surface \
		--count 20 \
		--min-distance 3.1 \
		--Alignment-Axis "0,0,1" \
	--undo \
	--redo
], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore])

AT_CLEANUP