source: tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at@ 6458e7

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 6458e7 was c87d6e, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

ForceAnnealingAction's Undo removes trajectory item if it was added.

  • before Undo would not truly undo the change to the trajectory. Now, we additionally store the trajectory size and may recogniye thereby whether we added a step or not. Note that stepping the world time does not add to the trajectory, as it uses the last present map element closest to the current time step.
  • TESTFIX: XFAIL removed from Undo as it is now working. Extended Undo test to cover both cases (ForceAnnealing added new step and did not add new step).
  • Property mode set to 100644
File size: 3.4 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2014 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### Force Annealing
19
20AT_SETUP([Molecules - Force Annealing])
21AT_KEYWORDS([molecules force-annealing])
22
23file=test.conf
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
26AT_CHECK([chmod u+w $file], 0)
27AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
28AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
29
30AT_CLEANUP
31
32
33# here, we have only one step in the trajectories
34AT_SETUP([Molecules - Force Annealing with Undo I])
35AT_KEYWORDS([molecules force-annealing undo])
36
37file=test.conf
38AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
39AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
40AT_CHECK([chmod u+w $file], 0)
41AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
42AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
43
44AT_CLEANUP
45
46
47# here two steps are present already
48AT_SETUP([Molecules - Force Annealing with Undo II])
49AT_KEYWORDS([molecules force-annealing undo])
50
51file=test2.conf
52AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test2.conf $file], 0)
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
54AT_CHECK([chmod u+w $file], 0)
55AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
56AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo2.conf], 0, [ignore], [ignore])
57
58AT_CLEANUP
59
60
61AT_SETUP([Molecules - Force Annealing with Redo])
62AT_KEYWORDS([molecules force-annealing redo])
63
64file=test.conf
65AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
66AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
67AT_CHECK([chmod u+w $file], 0)
68AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --redo], 0, [stdout], [stderr])
69AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
70
71AT_CLEANUP
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