source: tests/regression/Molecules/StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at@ 3b74fa

Action_Thermostats Adding_Graph_to_ChangeBondActions 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 3b74fa was 3b74fa, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Rewrite of StretchBondAction to take bondgraph into account.

  • i.e. we now look at the bond graph of the molecule to find all atoms on either side of the bond and shift each set accordingly.
  • this functionality needs to be refactored into a distinct class lateron.
  • TESTS: Added new test case on cyclic bond with benzene.
  • Property mode set to 100644
File size: 2.3 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### stretching cyclic bond
19
20AT_SETUP([Molecules - Stretching cyclic bond])
21AT_KEYWORDS([molecules stretch-bond])
22
23file=benzene.pdb
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0)
25AT_CHECK([chmod +w $file], 0)
26AT_CHECK([../../molecuilder -i $file --select-atom-by-id 2 3 --stretch-bond 2.], 0, [stdout], [stderr])
27AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/post/$file], 0, [ignore], [ignore])
28
29AT_CLEANUP
30
31AT_SETUP([Molecules - Stretching cyclic bond with Undo])
32AT_KEYWORDS([molecules stretch-bond undo])
33
34file=benzene.pdb
35AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0)
36AT_CHECK([chmod +w $file], 0)
37AT_CHECK([../../molecuilder -i $file --select-atom-by-id 2 3 --stretch-bond 2. --undo], 0, [stdout], [stderr])
38AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file], 0, [ignore], [ignore])
39
40AT_CLEANUP
41
42AT_SETUP([Molecules - Stretching cyclic bond with Redo])
43AT_KEYWORDS([molecules stretch-bond redo])
44
45file=benzene.pdb
46AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0)
47AT_CHECK([chmod +w $file], 0)
48AT_CHECK([../../molecuilder -i $file --select-atom-by-id 2 3 --stretch-bond 2. --undo --redo], 0, [stdout], [stderr])
49AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/post/$file], 0, [ignore], [ignore])
50
51AT_CLEANUP
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