| 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 | ### filling everywhere's surface | 
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| 19 |  | 
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| 20 | AT_SETUP([Filling - Fill everywhere's surface fails]) | 
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| 21 | AT_KEYWORDS([filling fill-surface everywhere rotate-to-principal-axis-system]) | 
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| 22 |  | 
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| 23 | file=water_everywhere.xyz | 
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) | 
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| 25 | AT_CHECK([chmod u+w water.xyz], 0) | 
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| 26 | AT_CHECK([../../molecuilder \ | 
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| 27 | -i $file \ | 
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| 28 | -l water.xyz \ | 
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| 29 | --select-all-molecules \ | 
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| 30 | --rotate-to-principal-axis-system "0,0,-1" \ | 
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| 31 | --create-shape \ | 
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| 32 | --shape-name "everywhere1" \ | 
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| 33 | --shape-type "everywhere" \ | 
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| 34 | --translation "0,0,0" \ | 
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| 35 | --stretch "20.,20.,20." \ | 
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| 36 | --select-shape-by-name "everywhere1" \ | 
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| 37 | --fill-surface \ | 
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| 38 | --count 20 \ | 
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| 39 | --min-distance 3.1 \ | 
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| 40 | --Alignment-Axis "0,0,1"], 5, [stdout], [stderr]) | 
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| 41 | #AT_CHECK([grep "20 out of 20 returned true from predicate" stdout], 0, [ignore], [ignore]) | 
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| 42 | #AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$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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