source: tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.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: 10.4 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### duplicating box
19
20AT_SETUP([Domain - duplicating box])
21AT_KEYWORDS([domain repeat-box])
22AT_XFAIL_IF([/bin/true])
23
24file=test.conf
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
26AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
27AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1], 0, [stdout], [stderr])
28AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
29AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
30AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
31AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
32
33file=test-x.conf
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
35AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
36AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1], 0, [stdout], [stderr])
37AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
38AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
39AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
40AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
41
42file=test-y.conf
43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
44AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
45AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1], 0, [stdout], [stderr])
46AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
47AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
48AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
49AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
50
51file=test-z.conf
52AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
53AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
54AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2], 0, [stdout], [stderr])
55AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
56AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
57AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
58AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
59
60file=ec.data
61AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
62AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
63AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2], 0, [stdout], [stderr])
64AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
65AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
66
67AT_CLEANUP
68
69
70AT_SETUP([Domain - duplicating box with Undo])
71AT_KEYWORDS([domain repeat-box undo])
72
73file=test.conf
74AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
75AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
76AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo], 0, [stdout], [stderr])
77AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
78AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
79AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
80AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
81
82file=test-x.conf
83AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
84AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
85AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo], 0, [stdout], [stderr])
86AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
87AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
88AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
89AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
90
91file=test-y.conf
92AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
93AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
94AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo], 0, [stdout], [stderr])
95AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
96AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
97AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
98AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
99
100file=test-z.conf
101AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
102AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
103AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo], 0, [stdout], [stderr])
104AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
105AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
106AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
107AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
108
109file=ec.data
110AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
111AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
112AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo], 0, [stdout], [stderr])
113AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
114AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/$file], 0, [ignore], [ignore])
115
116AT_CLEANUP
117
118
119AT_SETUP([Domain - duplicating box with Redo])
120AT_KEYWORDS([domain repeat-box redo])
121AT_XFAIL_IF([/bin/true])
122
123file=test.conf
124AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
125AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
126AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo --redo], 0, [stdout], [stderr])
127AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
128AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
129AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
130AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
131
132file=test-x.conf
133AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
134AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
135AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo --redo], 0, [stdout], [stderr])
136AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
137AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
138AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
139AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
140
141file=test-y.conf
142AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
143AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
144AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo --redo], 0, [stdout], [stderr])
145AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
146AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
147AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
148AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
149
150file=test-z.conf
151AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
152AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
153AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo --redo], 0, [stdout], [stderr])
154AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
155AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
156AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
157AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
158
159file=ec.data
160AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
161AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
162AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo --redo], 0, [stdout], [stderr])
163AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
164AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
165
166AT_CLEANUP
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