#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2013 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 particle charges

# the potential has been generated by:
# ./molecuilder -i pre/water.pdb --center-in-box "8,0,8,0,0,8" --select-all-atoms --fragment-molecule BondFragment --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 4 --DoPrintDebug 1 --DoValenceOnly 0 --analyse-fragment-results --store-grids 1 --save-homologies homology_grid_4_full.dat

AT_SETUP([Potential - Fit particle charges to water])
AT_KEYWORDS([potential parse-homologies fit-particle-charges])
AT_SKIP_IF([../../molecuilder --help --actionname fit-particle-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])

# homology file created with water.pdb and as follows:
# molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat
file=homology_grid.dat
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitParticleCharges/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder --parse-homologies $file --fit-particle-charges --potential-file water.particles --fragment-charges 8 1 1 --radius 1.5], 0, [stdout], [ignore])
# check that L_2 error is below 1e-6
AT_CHECK([grep "L2-Norm" stdout | awk '{if ($6 > 1e1) exit 1}'], 0, [ignore], [ignore])
AT_CHECK([grep "L1-Norm" stdout | awk '{if ($6 > 1e0) exit 1}'], 0, [ignore], [ignore])
AT_CHECK([grep "We have fitted the following charges ( -0.73.*; 0.36.*; 0.36.*; )." stdout], 0, [ignore], [ignore])

AT_CLEANUP