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 | ### Rotate to Principal Axis System
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19 |
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20 | AT_SETUP([Molecules - Rotate to PAS])
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21 | AT_KEYWORDS([molecules rotate-to-principal-axis-system])
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22 |
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23 | file=test-rotated-z90.xyz
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24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
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25 | AT_CHECK([chmod u+w $file], 0)
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26 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
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27 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
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28 |
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29 | file=test-rotated-z180.xyz
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30 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
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31 | AT_CHECK([chmod u+w $file], 0)
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32 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
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33 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
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34 |
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35 | file=test-rotated-z360.xyz
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36 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
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37 | AT_CHECK([chmod u+w $file], 0)
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38 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
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39 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
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40 |
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41 | file=test-rotated-xYz20.xyz
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42 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
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43 | AT_CHECK([chmod u+w $file], 0)
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44 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
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45 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
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46 |
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47 | AT_CLEANUP
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48 |
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49 |
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50 | AT_SETUP([Molecules - Rotate to PAS with Undo])
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51 | AT_XFAIL_IF([/bin/true])
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52 | AT_KEYWORDS([molecules rotate-to-principal-axis-system undo])
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53 |
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54 | file=test-rotated-z90.xyz
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55 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
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56 | AT_CHECK([chmod u+w $file], 0)
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57 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
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58 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])
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59 |
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60 | file=test-rotated-z180.xyz
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61 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
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62 | AT_CHECK([chmod u+w $file], 0)
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63 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
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64 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])
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65 |
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66 | file=test-rotated-z360.xyz
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67 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
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68 | AT_CHECK([chmod u+w $file], 0)
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69 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
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70 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])
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71 |
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72 | file=test-rotated-xYz20.xyz
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73 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
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74 | AT_CHECK([chmod u+w $file], 0)
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75 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
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76 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
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77 |
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78 | AT_CLEANUP
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79 |
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80 |
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81 | AT_SETUP([Molecules - Rotate to PAS with Redo])
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82 | AT_XFAIL_IF([/bin/true])
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83 | AT_KEYWORDS([molecules rotate-to-principal-axis-system redo])
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84 |
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85 | file=test-rotated-z90.xyz
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86 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
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87 | AT_CHECK([chmod u+w $file], 0)
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88 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
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89 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
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90 |
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91 | file=test-rotated-z180.xyz
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92 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
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93 | AT_CHECK([chmod u+w $file], 0)
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94 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
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95 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
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96 |
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97 | file=test-rotated-z360.xyz
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98 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
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99 | AT_CHECK([chmod u+w $file], 0)
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100 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
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101 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
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102 |
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103 | file=test-rotated-xYz20.xyz
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104 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
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105 | AT_CHECK([chmod u+w $file], 0)
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106 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
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107 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
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108 |
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109 | AT_CLEANUP
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