| 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 | ### add atom
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Atoms - adding atom])
|
|---|
| 21 | AT_KEYWORDS([atoms add-atom])
|
|---|
| 22 | AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])
|
|---|
| 23 | AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
|
|---|
| 24 | AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
|
|---|
| 25 | AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
|
|---|
| 26 | AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
|
|---|
| 27 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
|
|---|
| 28 | AT_CLEANUP
|
|---|
| 29 |
|
|---|
| 30 |
|
|---|
| 31 | AT_SETUP([Atoms - adding atom with Undo])
|
|---|
| 32 | AT_KEYWORDS([atoms add-atom undo])
|
|---|
| 33 |
|
|---|
| 34 | AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
|
|---|
| 35 | AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/empty.conf], 0, [ignore], [ignore])
|
|---|
| 36 |
|
|---|
| 37 | AT_CLEANUP
|
|---|
| 38 |
|
|---|
| 39 |
|
|---|
| 40 | AT_SETUP([Atoms - adding atom with Redo])
|
|---|
| 41 | AT_KEYWORDS([atoms add-atom redo])
|
|---|
| 42 |
|
|---|
| 43 | AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore])
|
|---|
| 44 | AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
|
|---|
| 45 | AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
|
|---|
| 46 | AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
|
|---|
| 47 | AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
|
|---|
| 48 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
|
|---|
| 49 |
|
|---|
| 50 | AT_CLEANUP
|
|---|
| 51 |
|
|---|
| 52 |
|
|---|
| 53 | AT_SETUP([Atoms - adding outside boundary fails])
|
|---|
| 54 | AT_KEYWORDS([atoms boundary add-atom])
|
|---|
| 55 | # this does not fail
|
|---|
| 56 | AT_XFAIL_IF([/bin/true])
|
|---|
| 57 |
|
|---|
| 58 | AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz tremolo pdb --set-boundary-conditions Ignore Ignore Ignore -a 1 --domain-position "0., 0., -1."], 5, [ignore], [ignore])
|
|---|
| 59 |
|
|---|
| 60 | AT_CLEANUP
|
|---|
