| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2021 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### fit a compound potentials
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| 19 |
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| 20 | AT_SETUP([Potential - Fit compound potential to water])
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| 21 | AT_KEYWORDS([potential parse-homologies fit-compound-potential])
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| 22 | AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| 23 | # homology files probably originate from Labspace/PotentialFitting/WaterAngle
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| 24 | # 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
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| 25 |
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| 26 | file=water_homology.dat
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| 27 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitCompoundPotential/pre/$file $file], 0)
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| 28 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 29 | AT_CHECK([../../molecuilder \
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| 30 | --parse-homologies $file \
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| 31 | --set-random-number-engine "lagged_fibonacci607" \
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| 32 | --random-number-engine-parameters "seed=1;" \
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| 33 | --set-random-number-distribution "uniform_real" \
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| 34 | --random-number-distribution-parameters "min=0;max=1;" \
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| 35 | --parse-potentials ${abs_top_srcdir}/tests/regression/Potential/FitCompoundPotential/pre/water.potentials \
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| 36 | --fit-compound-potential \
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| 37 | --error-file error.csv \
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| 38 | --fragment-charges 1 8 1 \
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| 39 | --take-best-of 3 \
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| 40 | --save-potentials water.potentials], 0, [stdout], [ignore])
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| 41 | # check that error file was written
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| 42 | AT_CHECK([test -e error.csv], 0, [ignore], [ignore])
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| 43 | # check that L_2 error
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| 44 | AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 0.34) exit 1}'], 0, [ignore], [ignore])
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| 45 | # check parameters to printed precision
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| 46 | 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])
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| 47 |
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| 48 | AT_CLEANUP
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