source: tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at@ be729b

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 be729b was be729b, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

ForceAnnealing::anneal() now only once reduces deltat.

  • TESTFIX: Marked regression test ForceAnnealing (and redo) as XFAIL as we have removed storing the position update in the atomic velocities.
  • TESTFIX: Marked Python tests on ForceAnnealing without bondgraph as XFAIL for the same reason.
  • 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])
22AT_XFAIL_IF([/bin/true])
23
24file=test.conf
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
27AT_CHECK([chmod u+w $file], 0)
28AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
29AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
30
31AT_CLEANUP
32
33
34# here, we have only one step in the trajectories
35AT_SETUP([Molecules - Force Annealing with Undo I])
36AT_KEYWORDS([molecules force-annealing undo])
37
38file=test.conf
39AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
41AT_CHECK([chmod u+w $file], 0)
42AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
43AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
44
45AT_CLEANUP
46
47
48# here two steps are present already
49AT_SETUP([Molecules - Force Annealing with Undo II])
50AT_KEYWORDS([molecules force-annealing undo])
51
52file=test2.conf
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test2.conf $file], 0)
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
55AT_CHECK([chmod u+w $file], 0)
56AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
57AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo2.conf], 0, [ignore], [ignore])
58
59AT_CLEANUP
60
61
62AT_SETUP([Molecules - Force Annealing with Redo])
63AT_KEYWORDS([molecules force-annealing redo])
64AT_XFAIL_IF([/bin/true])
65
66file=test.conf
67AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
68AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
69AT_CHECK([chmod u+w $file], 0)
70AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --redo], 0, [stdout], [stderr])
71AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
72
73AT_CLEANUP
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