| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2016 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 | ### fill regular grid with surface with minimum distance
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| 19 |
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| 20 | AT_SETUP([Filling - Fill regular grid with surface and minimum distance])
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| 21 | AT_KEYWORDS([filling fill-regular-grid add-empty-boundary minimum-distance])
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| 22 |
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| 23 | file=amylose_filled_water.pdb
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0)
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| 26 | AT_CHECK([../../molecuilder -i $file --add-empty-boundary .25,.25,.25 --select-all-atoms --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.pdb --select-molecule-by-order -1 --fill-regular-grid --mesh-size 3 3 12 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 2.5 --min-distance 1. --DoRotate 1 --random-molecule-displacement 0.1], 0, [stdout], [stderr])
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| 27 | AT_CHECK([grep -q "INFO: 57 out of 108 returned true from predicate." stdout], 0)
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| 28 | AT_CHECK([diff -I'.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
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| 29 |
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| 30 | AT_CLEANUP
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| 31 |
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