#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2021 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/>.
#
### generate all potentials to a fragment

AT_SETUP([Potential - generate potentials for water])
AT_KEYWORDS([potential parse-homologies generate-potentials water])

file=water_homologies.dat
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder \
	--parse-homologies $file \
	--generate-potentials \
		--fragment-charges 1 8 1 \
	--save-potentials water.potentials], 0, [stdout], [ignore])
AT_CHECK([diff water.potentials ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/post/water.potentials], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Potential - generate potentials for water, restricted set])
AT_KEYWORDS([potential parse-homologies generate-potentials water])

file=water_homologies.dat
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder \
	--parse-homologies $file \
	--generate-potentials \
		--fragment-charges 1 8 1 \
		--potential-list constant harmonic_bond harmonic_angle \
	--save-potentials water.potentials], 0, [stdout], [ignore])
AT_CHECK([diff water.potentials ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/post/water_restricted.potentials], 0, [ignore], [ignore])

AT_CLEANUP