source: tests/GuiChecks/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at@ 322d58

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 322d58 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: 8.2 KB
RevLine 
[b10593]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2017 Frederik Heber
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 around bond
19
20AT_SETUP([Molecules - Rotate around bond])
21AT_KEYWORDS([molecules rotate-around-bond])
22
23file=test-90-true.pdb
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-element C --rotate-around-bond 90. --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
30
31file=test-195-true.pdb
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
33AT_CHECK([chmod u+w $file], 0)
34AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-element C --rotate-around-bond 195. --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
35AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
36AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
37AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
38
39file=test-95-false.pdb
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
41AT_CHECK([chmod u+w $file], 0)
42AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0 --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
43AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
44AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
45AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
46
47AT_CLEANUP
48
49
50AT_SETUP([Molecules - Rotate around bond with Undo])
51AT_KEYWORDS([molecules rotate-around-bond undo])
52
53file=test.pdb
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
55AT_CHECK([chmod u+w $file], 0)
56AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-element C --rotate-around-bond 90. --undo --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
57AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
58AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
59AT_CHECK([diff -I '.*reated by molecuilder.*' -I 'CONECT.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb], 0, [ignore], [ignore])
60
61file=test-95-false.pdb
62AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
63AT_CHECK([chmod u+w $file], 0)
64AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0 --undo --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
65AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
66AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
67AT_CHECK([diff -I '.*reated by molecuilder.*' -I 'CONECT.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb], 0, [ignore], [ignore])
68
69AT_CLEANUP
70
71
72AT_SETUP([Molecules - Rotate around bond with Redo])
73AT_KEYWORDS([molecules rotate-around-bond redo])
74
75file=test-90-true.pdb
76AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
77AT_CHECK([chmod u+w $file], 0)
78AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-element C --rotate-around-bond 90. --undo --redo --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
79AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
80AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
81AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
82
83file=test-95-false.pdb
84AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
85AT_CHECK([chmod u+w $file], 0)
86AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0 --undo --redo --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
87AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
88AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
89AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
90
91AT_CLEANUP
92
93AT_SETUP([Molecules - Rotate around bond fails for cycles])
94AT_KEYWORDS([molecules rotate-around-bond cycle])
95
96file=test_cycle.pdb
97AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test_cycle.pdb $file], 0)
98AT_CHECK([chmod u+w $file], 0)
99AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 1 2 --rotate-around-bond 90. --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
100AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
101AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 5, [stdout], [stderr])
102
103AT_CLEANUP
104
105AT_SETUP([Molecules - Rotate around bond on almost complete cycle])
106AT_KEYWORDS([molecules rotate-around-bond])
107
108file=benzene_90degree.pdb
109AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/benzene.pdb $file], 0)
110AT_CHECK([chmod u+w $file], 0)
111AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-order -1 -6 --remove-atom --select-atom-by-id 3 5 --rotate-around-bond 90. --no-dry-run --store-session session-molecules-rotate-around-bond.py --session-type python], 0, [stdout], [stderr])
112AT_CHECK([grep -v "Command.*DryRun" session-molecules-rotate-around-bond.py >session-molecules-rotate-around-bond_new.py], 0, [ignore], [ignore])
113AT_CHECK([../../molecuilderguitest session-molecules-rotate-around-bond_new.py], 0, [stdout], [stderr])
114AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
115
116AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.