source: tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at@ fba720

Candidate_v1.6.1 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision
Last change on this file since fba720 was fba720, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

Increased output precision in tremolo's data files to 10 digits.

  • this allows to safely use tremolo as writer for system states without loosing too much accuracy, i.e. w.r.t total energy, unlike others such as PDB.
  • TESTS: Marked many test as XFAIL because of changed tremolo output precision.
  • Property mode set to 100644
File size: 2.5 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
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### parsing tremolo
19
20AT_SETUP([Parser - set tremolo's atomdata])
21AT_KEYWORDS([parser tremolo set-tremolo-atomdata])
22AT_XFAIL_IF([/bin/true])
23
24file=argon.data
25AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data $file], 0, [ignore], [ignore])
26AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
27AT_CHECK([../../molecuilder -i argon.data --set-tremolo-atomdata "Id type x=3" --reset 1], 0, [stdout], [ignore])
28AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/post/output.data], 0, [ignore], [ignore])
29
30AT_CLEANUP
31
32AT_SETUP([Parser - set tremolo's atomdata with Undo])
33AT_KEYWORDS([parser tremolo set-tremolo-atomdata undo])
34AT_XFAIL_IF([/bin/true])
35
36file=argon.data
37AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data $file], 0, [ignore], [ignore])
38AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
39AT_CHECK([../../molecuilder -i argon.data --set-tremolo-atomdata "Id type x=3" --reset 1 --undo], 0, [stdout], [ignore])
40AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/post/undo.data], 0, [ignore], [ignore])
41
42AT_CLEANUP
43
44AT_SETUP([Parser - set tremolo's atomdata with Redo])
45AT_KEYWORDS([parser tremolo set-tremolo-atomdata redo])
46AT_XFAIL_IF([/bin/true])
47
48file=argon.data
49AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data $file], 0, [ignore], [ignore])
50AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
51AT_CHECK([../../molecuilder -i argon.data --set-tremolo-atomdata "Id type x=3" --reset 1 --undo --redo], 0, [stdout], [ignore])
52AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/post/output.data], 0, [ignore], [ignore])
53
54AT_CLEANUP
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