source: tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at@ 38ac25

ForceAnnealing_with_BondGraph_continued_betteresults
Last change on this file since 38ac25 was 38ac25, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

FIX: ForceAnnealingAction's Undo is again working.

  • AtomicInfo::setAtom() and SetAtomsFromAtomicInfo() now accept a time step. This allows to undo changes to the old state (where forces might have been passed to) and the current state (modified by time integration).
  • TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the additional time stepping is extracted (and the tests were changed already). I.e. the extra trajectory step is because of step-world-time and not because of force-annealing. Hence, it should not be undone here.
  • Property mode set to 100644
File size: 2.7 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
33AT_SETUP([Molecules - Force Annealing with Undo])
34AT_KEYWORDS([molecules force-annealing undo])
35
36file=test.conf
37AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
38AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
39AT_CHECK([chmod u+w $file], 0)
40AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo], 0, [stdout], [stderr])
41AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
42
43AT_CLEANUP
44
45
46AT_SETUP([Molecules - Force Annealing with Redo])
47AT_KEYWORDS([molecules force-annealing redo])
48
49file=test.conf
50AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
51AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
52AT_CHECK([chmod u+w $file], 0)
53AT_CHECK([../../molecuilder -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --redo], 0, [stdout], [stderr])
54AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
55
56AT_CLEANUP
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