| [48d20d] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2013 University of Bonn
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| [5aaa43] | 4 | # Copyright (C) 2013 Frederik Heber
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| [48d20d] | 5 | #
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| 6 | # This program is free software: you can redistribute it and/or modify
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| 7 | # it under the terms of the GNU General Public License as published by
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| 8 | # the Free Software Foundation, either version 3 of the License, or
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| 9 | # (at your option) any later version.
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| 10 | #
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| 11 | # This program is distributed in the hope that it will be useful,
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| 12 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 13 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 14 | # GNU General Public License for more details.
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| 15 | #
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| 16 | # You should have received a copy of the GNU General Public License
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| 17 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 18 | #
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| 19 | ### fit some potentials
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| 20 |
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| 21 | AT_SETUP([Fragmentation - Fit morse potential to water])
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| 22 | AT_KEYWORDS([fragmentation fit-potential morse])
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| [919c8a] | 23 | AT_XFAIL_IF([/bin/true])
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| [85dee9] | 24 | AT_SKIP_IF([../../molecuilder --help --actionname fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| [48d20d] | 25 |
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| 26 | file=length_homology.dat
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| 27 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FitPotential/pre/$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 --fit-potential "morse" --homology-file $file --potential-charges 8 1 --fragment-charges 1 8 1 --take-best-of 5], 0, [stdout], [ignore])
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| 30 | # check that L_2 error is below 1e-6
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| 31 | AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 1e-6) exit 1}'], 0, [ignore], [ignore])
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| 32 | # check parameters to printed precision
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| 33 | AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.2652,.*equilibrium_distance=1.78095,.*dissociation_energy=0.401285;" stdout], 0, [ignore], [ignore])
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| 34 |
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| 35 | AT_CLEANUP
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| 36 |
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| 37 | AT_SETUP([Fragmentation - Fit harmonic_angle potential to water])
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| 38 | AT_KEYWORDS([fragmentation fit-potential harmonic_angle])
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| [1e242a] | 39 | AT_XFAIL_IF([/bin/true])
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| [85dee9] | 40 | AT_SKIP_IF([../../molecuilder --help --actionname fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| [48d20d] | 41 |
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| 42 | file=angle_homology.dat
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| 43 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FitPotential/pre/$file $file], 0)
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| 44 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 45 | AT_CHECK([../../molecuilder --fit-potential "harmonic_angle" --homology-file $file --potential-charges 1 8 1 --fragment-charges 1 8 1 --take-best-of 5], 0, [stdout], [ignore])
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| 46 | # check that L_2 error is below 1e-6
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| 47 | AT_CHECK([grep "||e||_2:" stdout | awk '{if ($7 > 1e-6) exit 1}'], 0, [ignore], [ignore])
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| 48 | # check parameters to printed precision
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| 49 | AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.100497,.*equilibrium_distance=-0.274675;" stdout], 0, [ignore], [ignore])
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| 50 |
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| 51 | AT_CLEANUP
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