source: tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at@ 6829d2

#
#    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 partial particle charges

AT_SETUP([Potential - Fit partial charges - atomfragment check])
AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters])
AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
AT_XFAIL_IF([/bin/true])

input=water.pdb
homologyfile=homology_grid.dat
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$input $input], 0)
AT_CHECK([chmod u+w $input], 0, [ignore], [ignore])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$homologyfile $homologyfile], 0)
AT_CHECK([chmod u+w $homologyfile], 0, [ignore], [ignore])
# fails because atomFragments has not been parsed
AT_CHECK([../../molecuilder -l $input --select-all-atoms --parse-homologies $homologyfile --fit-partial-charges --radius 1.5 --save-particle-parameters water.particles], 5, [stdout], [ignore])

AT_CLEANUP

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

# 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 --save-atom-fragments atomfragments.dat
input=water.pdb
homologyfile=homology_grid.dat
atomfragmentsfile=atomfragments.dat
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$input $input], 0)
AT_CHECK([chmod u+w $input], 0, [ignore], [ignore])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$homologyfile $homologyfile], 0)
AT_CHECK([chmod u+w $homologyfile], 0, [ignore], [ignore])
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$atomfragmentsfile $atomfragmentsfile], 0)
AT_CHECK([chmod u+w $atomfragmentsfile], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -l $input --select-all-atoms --parse-homologies $homologyfile --parse-atom-fragments $atomfragmentsfile --fit-partial-charges --radius 1.5 --save-particle-parameters water.particles], 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 "Adding particle O1.*-0.73" stdout], 0, [ignore], [ignore])
AT_CHECK([grep "Adding particle H1.*0.36" stdout], 0, [ignore], [ignore])
AT_CHECK([grep "atom O1.*received .*O1" stdout], 0, [ignore], [ignore])
AT_CHECK([grep "atom H2.*received .*H1" stdout], 0, [ignore], [ignore])
AT_CHECK([grep "atom H3.*received .*H1" stdout], 0, [ignore], [ignore])
AT_CHECK([diff water.particles ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/post/water.particles], 0)

AT_CLEANUP