| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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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 | #
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| 19 | # MoleCuilder - creates and alters molecular systems
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| 20 | # Copyright (C) 2008-2012 University of Bonn
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| 21 | #
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| 22 | # This program is free software: you can redistribute it and/or modify
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| 23 | # it under the terms of the GNU General Public License as published by
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| 24 | # the Free Software Foundation, either version 3 of the License, or
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| 25 | # (at your option) any later version.
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| 26 | #
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| 27 | # This program is distributed in the hope that it will be useful,
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| 28 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 29 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 30 | # GNU General Public License for more details.
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| 31 | #
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| 32 | # You should have received a copy of the GNU General Public License
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| 33 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 34 | #
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| 35 | ### create Micelle by filling spherical surface
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| 36 |
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| 37 | AT_SETUP([Molecules - Fill spherical surface])
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| 38 | AT_KEYWORDS([molecules filling fill-spherical-surface rotate-to-principal-axis-system])
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| 39 |
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| 40 | file=tensid.data
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| 41 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.data $file], 0)
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| 42 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0)
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| 43 | AT_CHECK([chmod u+w $file], 0)
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| 44 | AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --set-shape --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --fill-surface --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1"], 0, [stdout], [stderr])
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| 45 | AT_CHECK([grep "200 out of 200 returned true from predicate" stdout], 0, [ignore], [ignore])
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| 46 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/tensid.data], 0, [ignore], [ignore])
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| 47 |
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| 48 | AT_CLEANUP
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| 49 |
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| 50 |
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| 51 | AT_SETUP([Molecules - Fill spherical surface with Undo])
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| 52 | AT_KEYWORDS([molecules filling fill-spherical-surface rotate-to-principal-axis-system undo])
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| 53 |
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| 54 | file=tensid-undo.data
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| 55 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.data $file], 0)
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| 56 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0)
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| 57 | AT_CHECK([chmod u+w $file], 0)
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| 58 | AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --set-shape --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --fill-surface --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo], 0, [stdout], [stderr])
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| 59 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/$file], 0, [ignore], [ignore])
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| 60 |
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| 61 | AT_CLEANUP
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| 62 |
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| 63 |
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| 64 | AT_SETUP([Molecules - Fill spherical surface with Redo])
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| 65 | AT_KEYWORDS([molecules filling fill-spherical-surface rotate-to-principal-axis-system redo])
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| 66 |
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| 67 | file=tensid.data
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| 68 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.data $file], 0)
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| 69 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0)
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| 70 | AT_CHECK([chmod u+w $file], 0)
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| 71 | AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --set-shape --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --fill-surface --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
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| 72 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/tensid.data], 0, [ignore], [ignore])
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| 73 |
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| 74 | AT_CLEANUP
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