#
#    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/>.
#
### fit a compound potentials

AT_SETUP([Potential - Fit compound potential to water])
AT_KEYWORDS([potential parse-homologies fit-compound-potential])
AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
# homology files probably originate from Labspace/PotentialFitting/WaterAngle
# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py length_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat

file=water_homology.dat
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitCompoundPotential/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder --dry-run 	--parse-homologies $file 	--set-random-number-engine "lagged_fibonacci607" 		--random-number-engine-parameters "seed=1;" 	--set-random-number-distribution "uniform_real" 		--random-number-distribution-parameters "min=0;max=1;" 	--parse-potentials ${abs_top_srcdir}/tests/regression/Potential/FitCompoundPotential/pre/water.potentials 	--fit-compound-potential                 --error-file error.csv 		--fragment-charges 1 8 1 		--take-best-of 3 	--save-potentials water.potentials --no-dry-run --store-session session-potential-fit-compound-potential.py --session-type python], 0, [stdout], [ignore])
AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-compound-potential.py >session-potential-fit-compound-potential_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-potential-fit-compound-potential_new.py], 0, [stdout], [ignore])
# check that error file was written
AT_CHECK([test -e error.csv], 0, [ignore], [ignore])
# check that L_2 error
# check parameters to printed precision
AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.7.*,.*equilibrium_distance=-0.3.*" water.potentials], 0, [ignore], [ignore])

AT_CLEANUP