#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2017 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/>.
#
### randomly perturb atom

AT_SETUP([Atoms - random perturbation])
AT_KEYWORDS([atoms random-perturbation])
file=water.xyz
AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore])
AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder --dry-run -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --no-dry-run --store-session session-atoms-random-perturbation.py --session-type python], 0, [ignore], [ignore])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-random-perturbation.py >session-atoms-random-perturbation_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-random-perturbation_new.py], 0, [ignore], [ignore])
AT_CHECK([diff -I '.*reated' $file ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/post/water.xyz], 0, [ignore], [ignore])
AT_CLEANUP

AT_SETUP([Atoms - random perturbation with Undo])
AT_KEYWORDS([atoms random-perturbation undo])
file=water.xyz
AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore])
AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder --dry-run -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --undo --no-dry-run --store-session session-atoms-random-perturbation.py --session-type python], 0, [ignore], [ignore])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-random-perturbation.py >session-atoms-random-perturbation_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-random-perturbation_new.py], 0, [ignore], [ignore])
AT_CHECK([diff -I '.*reated' $file ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz], 0, [ignore], [ignore])
AT_CLEANUP


AT_SETUP([Atoms - random perturbation with Redo])
AT_KEYWORDS([atoms random-perturbation redo])
file=water.xyz
AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore])
AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder --dry-run -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --undo --redo --no-dry-run --store-session session-atoms-random-perturbation.py --session-type python], 0, [ignore], [ignore])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-random-perturbation.py >session-atoms-random-perturbation_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-random-perturbation_new.py], 0, [ignore], [ignore])
AT_CHECK([diff -I '.*reated' $file ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/post/water.xyz], 0, [ignore], [ignore])
AT_CLEANUP