| [6253ed] | 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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| [f89b45] | 18 | ### calculate bounding box | 
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|  | 19 |  | 
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|  | 20 | AT_SETUP([Analysis - Calculate bounding box]) | 
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|  | 21 | AT_KEYWORDS([analysis reaction calculate-bounding-box]) | 
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|  | 22 |  | 
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|  | 23 | # default domain | 
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|  | 24 | AT_CHECK([../../molecuilder --calculate-bounding-box], 0, [stdout], [stderr]) | 
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|  | 25 | AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore]) | 
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|  | 26 | AT_CHECK([egrep "bounding box is .*0; 20; 0; 20; 0; 20" stdout], 0, [ignore], [ignore]) | 
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|  | 27 |  | 
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|  | 28 | # specific box | 
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|  | 29 | AT_CHECK([../../molecuilder -B "10,0,12,0,0,14" --calculate-bounding-box], 0, [stdout], [stderr]) | 
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|  | 30 | AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore]) | 
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|  | 31 | AT_CHECK([egrep "bounding box is .*0; 10; 0; 12; 0; 14" stdout], 0, [ignore], [ignore]) | 
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|  | 32 |  | 
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|  | 33 | # special domain | 
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|  | 34 | AT_CHECK([../../molecuilder -B "10,2,10,4,6,10" --calculate-bounding-box], 0, [stdout], [stderr]) | 
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|  | 35 | AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore]) | 
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|  | 36 | AT_CHECK([egrep "bounding box is .*0; 7.660.*; 0; 5.421.*; 0; 4.755.*;" stdout], 0, [ignore], [ignore]) | 
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|  | 37 |  | 
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|  | 38 | AT_CLEANUP | 
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