| [dd6c07] | 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 | ### fill regular grid with surface
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| 19 |
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| 20 | AT_SETUP([Filling - Fill regular grid with surface and no atoms])
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| 21 | AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
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| 22 |
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| 23 | file=solved_double_sles.data
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0)
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| 26 | # check that specifying radius but selecting no atoms is wrong
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| [d50b91] | 27 | AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])
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| [dd6c07] | 28 | AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore])
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| 29 | AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 5, [stdout], [stderr])
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| 30 |
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| 31 | AT_CLEANUP
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| 32 |
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| 33 | AT_SETUP([Filling - Fill regular grid with surface])
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| 34 | AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
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| 35 |
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| 36 | file=solved_double_sles.data
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| 37 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
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| 38 | AT_CHECK([chmod u+w $file], 0)
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| [d50b91] | 39 | AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])
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| [dd6c07] | 40 | AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore])
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| 41 | AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 0, [stdout], [stderr])
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| 42 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [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([Filling - Fill regular grid with surface with Undo])
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| 48 | AT_KEYWORDS([filling fill-regular-grid undo])
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| 49 |
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| 50 | file=solved_double_sles.data
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| 51 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
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| 52 | AT_CHECK([chmod u+w $file], 0)
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| [d50b91] | 53 | AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])
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| [dd6c07] | 54 | AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore])
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| 55 | AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 0, [stdout], [stderr])
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| 56 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/double_sles-undo.data], 0, [ignore], [ignore])
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| 57 |
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| 58 | AT_CLEANUP
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| 59 |
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| 60 |
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| 61 | AT_SETUP([Filling - Fill regular grid with surface with Redo])
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| 62 | AT_KEYWORDS([filling fill-regular-grid redo])
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| 63 |
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| 64 | file=solved_double_sles.data
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| 65 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
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| 66 | AT_CHECK([chmod u+w $file], 0)
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| [d50b91] | 67 | AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --redo --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])
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| [dd6c07] | 68 | AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore])
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| 69 | AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 0, [stdout], [stderr])
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| 70 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
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| 71 |
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| 72 | AT_CLEANUP
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