| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2025 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 | ### add a potentials - various cases
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| 19 |
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| 20 | AT_SETUP([Potential - Add a potential - present potential])
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| 21 | AT_KEYWORDS([potential parse-potentials add-potential])
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| 22 |
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| 23 | # add an already present potential fails
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| 24 | file=harmonic.potentials
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| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/AddPotential/pre/$file $file], 0)
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| 26 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 27 | AT_CHECK([../../molecuilder \
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| 28 | --parse-potentials harmonic.potentials \
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| 29 | --add-potential harmonic_bond \
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| 30 | --potential-charges 8 1 \
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| 31 | --save-potentials morse.potentials], 5, [stdout], [ignore])
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| 32 |
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| 33 | AT_CLEANUP
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| 34 |
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| 35 |
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| 36 | AT_SETUP([Potential - Add a potential - ill-legal name])
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| 37 | AT_KEYWORDS([potential add-potential])
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| 38 |
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| 39 | # adding a potential with an unknown/illegal name fails
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| 40 | AT_CHECK([../../molecuilder \
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| 41 | --add-potential illegal_potential_name \
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| 42 | --potential-charges 8 1], 5, [stdout], [ignore])
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| 43 |
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| 44 | AT_CLEANUP
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| 45 |
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| 46 |
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| 47 | AT_SETUP([Potential - Add a potential - wrong charges])
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| 48 | AT_KEYWORDS([potential add-potential])
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| 49 |
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| 50 | # adding a potential with wrong number of charges fails
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| 51 | AT_CHECK([../../molecuilder \
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| 52 | --add-potential harmonic_bond \
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| 53 | --potential-charges 8 1 1], 5, [stdout], [ignore])
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| 54 |
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| 55 | AT_CLEANUP
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