| [dd6c07] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2014 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 | ### create Micelle by filling sphere's surface
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| 19 |
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| 20 | AT_SETUP([Filling - Creating micelle by surface filling])
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| 21 | AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system])
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| 22 |
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| 23 | file=tensid.data
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
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| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
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| 26 | AT_CHECK([chmod u+w $file], 0)
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| 27 | AT_CHECK([../../molecuilder \
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| 28 | --parse-tremolo-potentials tensid.potentials \
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| 29 | -i $file \
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| 30 | --select-all-molecules \
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| 31 | --rotate-to-principal-axis-system "0,0,-1" \
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| 32 | --create-shape \
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| 33 | --shape-name "sphere1" \
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| 34 | --shape-type "sphere" \
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| 35 | --translation "0,0,0" \
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| 36 | --stretch "20.,20.,20." \
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| 37 | --select-shape-by-name "sphere1" \
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| 38 | --fill-surface \
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| 39 | --count 20 \
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| 40 | --min-distance 3.1 \
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| 41 | --Alignment-Axis "0,0,1"
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| 42 | ], 0, [stdout], [stderr])
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| 43 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore])
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| 44 |
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| 45 | AT_CLEANUP
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| 46 |
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| 47 |
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| 48 | AT_SETUP([Filling - Creating micelle by surface filling with Undo])
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| 49 | AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system undo])
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| 50 |
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| 51 | file=tensid-undo.data
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| 52 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
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| 53 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
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| 54 | AT_CHECK([chmod u+w $file], 0)
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| 55 | AT_CHECK([../../molecuilder \
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| 56 | --parse-tremolo-potentials tensid.potentials \
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| 57 | -i $file \
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| 58 | --select-all-molecules \
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| 59 | --rotate-to-principal-axis-system "0,0,-1" \
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| 60 | --create-shape \
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| 61 | --shape-name "sphere1" \
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| 62 | --shape-type "sphere" \
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| 63 | --translation "0,0,0" \
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| 64 | --stretch "20.,20.,20." \
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| 65 | --select-shape-by-name "sphere1" \
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| 66 | --fill-surface \
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| 67 | --count 20 \
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| 68 | --min-distance 3.1 \
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| 69 | --Alignment-Axis "0,0,1" \
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| 70 | --undo
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| 71 | ], 0, [stdout], [stderr])
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| 72 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore])
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| 73 |
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| 74 | AT_CLEANUP
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| 75 |
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| 76 |
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| 77 | AT_SETUP([Filling - Creating micelle by surface filling with Redo])
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| 78 | AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system redo])
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| 79 |
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| 80 | file=tensid.data
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| 81 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
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| 82 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
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| 83 | AT_CHECK([chmod u+w $file], 0)
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| 84 | AT_CHECK([../../molecuilder \
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| 85 | --parse-tremolo-potentials tensid.potentials \
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| 86 | -i $file \
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| 87 | --select-all-molecules \
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| 88 | --rotate-to-principal-axis-system "0,0,-1" \
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| 89 | --create-shape \
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| 90 | --shape-name "sphere1" \
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| 91 | --shape-type "sphere" \
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| 92 | --translation "0,0,0" \
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| 93 | --stretch "20.,20.,20." \
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| 94 | --select-shape-by-name "sphere1" \
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| 95 | --fill-surface \
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| 96 | --count 20 \
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| 97 | --min-distance 3.1 \
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| 98 | --Alignment-Axis "0,0,1" \
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| 99 | --undo \
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| 100 | --redo
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| 101 | ], 0, [stdout], [stderr])
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| 102 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore])
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| 103 |
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| 104 | AT_CLEANUP
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