source: tests/regression/Options/ElementsDb/testsuite-options-elements-db.at@ d6d2129

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Last change on this file since d6d2129 was 0d97b4, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.
  • Property mode set to 100644
File size: 4.0 KB
RevLine 
[6253ed]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#
[2700983]18### element database
19
20AT_SETUP([Standard Options - element database])
[e611dc]21AT_KEYWORDS([options element-db])
[e69c87]22
[220cf64]23file=test.conf
[2700983]24AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
25#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
[220cf64]26Hydrogen H 1 1 s 1 1. 0.23 1.09
27Helium He 1 18 p 2 4. 1.5 1.4
[2700983]28]])
[220cf64]29AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
30AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[2700983]31AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
32AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
33AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
34AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]35AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
36AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
[e69c87]37
38AT_CLEANUP
39
40
41AT_SETUP([Standard Options - element database with Undo])
[e611dc]42AT_KEYWORDS([options element-db undo])
[e69c87]43
[220cf64]44file=test.conf
[e69c87]45AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
46#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
47Hydrogen H 1 1 s 1 1.008 0.23 1.09
48Helium He 1 18 p 2 4.003 1.5 1.4
49]])
[220cf64]50AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
51AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e69c87]52AT_CHECK([../../molecuilder -i test.conf -e ./ --undo], 0, [stdout], [stderr])
53AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
54AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
55AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]56AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 1, [ignore], [ignore])
57AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 0, [ignore], [ignore])
[e69c87]58
59AT_CLEANUP
60
61
62AT_SETUP([Standard Options - element database with Redo])
[e611dc]63AT_KEYWORDS([options element-db redo])
[e69c87]64
[220cf64]65file=test.conf
[e69c87]66AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
67#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
[220cf64]68Hydrogen H 1 1 s 1 1.000 0.23 1.09
[e69c87]69Helium He 1 18 p 2 4.003 1.5 1.4
70]])
[220cf64]71AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
72AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e69c87]73AT_CHECK([../../molecuilder -i test.conf -e ./ --undo --redo], 0, [stdout], [stderr])
74AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
75AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
76AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]77AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
78AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
[e69c87]79
[2700983]80AT_CLEANUP
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