source: tests/GuiChecks/Selection/Atoms/AtomByName/testsuite-selection-select-atoms-by-name.at@ b10593

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since b10593 was b10593, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

Recreated all GuiChecks.

  • GuiChecks lacked difffragmentresultcontainer, refers to the one compiled in regression.
  • Property mode set to 100644
File size: 3.5 KB
Line 
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### 6. (un)select atoms by name
19
20# select name by atomic number: 1, 4
21AT_SETUP([Selection - All atoms by specific name])
22AT_KEYWORDS([selection atom name select-atom-by-name])
23
24file=ethane-H5_missing.pdb
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb $file], 0)
26AT_CHECK([chmod u+w $file], 0)
27AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-name H5 -r --no-dry-run --store-session session-selection-select-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
28AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atoms-by-name.py >session-selection-select-atoms-by-name_new.py], 0, [ignore], [ignore])
29AT_CHECK([../../molecuilderguitest session-selection-select-atoms-by-name_new.py], 0, [stdout], [stderr])
30AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/post/ethane-H5_missing.pdb], 0, [ignore], [ignore])
31
32AT_CLEANUP
33
34
35AT_SETUP([Selection - All atoms by specific name with Undo])
36AT_KEYWORDS([selection atom name select-atom-by-name undo])
37
38file=ethane.pdb
39AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb $file], 0)
40AT_CHECK([chmod u+w $file], 0)
41AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-name H5 --undo -r --no-dry-run --store-session session-selection-select-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
42AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atoms-by-name.py >session-selection-select-atoms-by-name_new.py], 0, [ignore], [ignore])
43AT_CHECK([../../molecuilderguitest session-selection-select-atoms-by-name_new.py], 0, [stdout], [stderr])
44AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb], 0, [ignore], [ignore])
45
46AT_CLEANUP
47
48AT_SETUP([Selection - All atoms by specific name with Redo])
49AT_KEYWORDS([selection atom name select-atom-by-name redo])
50
51file=ethane-H5_missing.pdb
52AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb $file], 0)
53AT_CHECK([chmod u+w $file], 0)
54AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-name H5 --undo --redo -r --no-dry-run --store-session session-selection-select-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
55AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atoms-by-name.py >session-selection-select-atoms-by-name_new.py], 0, [ignore], [ignore])
56AT_CHECK([../../molecuilderguitest session-selection-select-atoms-by-name_new.py], 0, [stdout], [stderr])
57AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/post/ethane-H5_missing.pdb], 0, [ignore], [ignore])
58
59AT_CLEANUP
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