source: tests/GuiChecks/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was b10593, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Recreated all GuiChecks.

  • GuiChecks lacked difffragmentresultcontainer, refers to the one compiled in regression.
  • Property mode set to 100644
File size: 11.4 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### Rotate to Principal Axis System
19
20AT_SETUP([Molecules - Rotate to PAS])
21AT_KEYWORDS([molecules rotate-to-principal-axis-system])
22
23file=test-rotated-z90.xyz
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
30
31file=test-rotated-z180.xyz
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
33AT_CHECK([chmod u+w $file], 0)
34AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
35AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
36AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
37AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
38
39file=test-rotated-z360.xyz
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
41AT_CHECK([chmod u+w $file], 0)
42AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
43AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
44AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
45AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
46
47file=test-rotated-xYz20.xyz
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
49AT_CHECK([chmod u+w $file], 0)
50AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
51AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
52AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
53AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
54
55AT_CLEANUP
56
57
58AT_SETUP([Molecules - Rotate to PAS with Undo])
59AT_KEYWORDS([molecules rotate-to-principal-axis-system undo])
60
61file=test-rotated-z90.xyz
62AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
63AT_CHECK([chmod u+w $file], 0)
64AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
65AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
66AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
67AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])
68
69file=test-rotated-z180.xyz
70AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
71AT_CHECK([chmod u+w $file], 0)
72AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
73AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
74AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
75AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])
76
77file=test-rotated-z360.xyz
78AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
79AT_CHECK([chmod u+w $file], 0)
80AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
81AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
82AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
83AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])
84
85file=test-rotated-xYz20.xyz
86AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
87AT_CHECK([chmod u+w $file], 0)
88AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
89AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
90AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
91AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
92
93AT_CLEANUP
94
95
96AT_SETUP([Molecules - Rotate to PAS with Redo])
97AT_KEYWORDS([molecules rotate-to-principal-axis-system redo])
98
99file=test-rotated-z90.xyz
100AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
101AT_CHECK([chmod u+w $file], 0)
102AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
103AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
104AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
105AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
106
107file=test-rotated-z180.xyz
108AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
109AT_CHECK([chmod u+w $file], 0)
110AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
111AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
112AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
113AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
114
115file=test-rotated-z360.xyz
116AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
117AT_CHECK([chmod u+w $file], 0)
118AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
119AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
120AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
121AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
122
123file=test-rotated-xYz20.xyz
124AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
125AT_CHECK([chmod u+w $file], 0)
126AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo --no-dry-run --store-session session-molecules-rotate-to-principal-axis-system.py --session-type python], 0, [stdout], [stderr])
127AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-to-principal-axis-system.py >session-molecules-rotate-to-principal-axis-system_new.py], 0, [ignore], [ignore])
128AT_CHECK([../../molecuilderguitest session-molecules-rotate-to-principal-axis-system_new.py], 0, [stdout], [stderr])
129AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
130
131AT_CLEANUP
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