| [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 | #
 | 
|---|
| [61c364] | 18 | ### 6. (un)select atom by order
 | 
|---|
 | 19 | 
 | 
|---|
 | 20 | AT_SETUP([Selection - atom with specific order])
 | 
|---|
 | 21 | AT_KEYWORDS([selection order atom select-atom-by-order])
 | 
|---|
 | 22 | # go through all possible orders (0-7) and removed
 | 
|---|
 | 23 | i=1
 | 
|---|
 | 24 | while test $i -le 8; do
 | 
|---|
 | 25 |   let id=$i-1
 | 
|---|
 | 26 |   file=id${id}_missing.xyz
 | 
|---|
 | 27 |   # normal
 | 
|---|
 | 28 |   AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
 | 
|---|
 | 29 |   AT_CHECK([chmod u+w $file], 0)
 | 
|---|
 | 30 |   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} -r], [], [ignore], [ignore])
 | 
|---|
 | 31 |   AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
 | 
|---|
 | 32 |   ((i+=1))
 | 
|---|
 | 33 | done
 | 
|---|
 | 34 | # go through all possible orders (0-7) and removed
 | 
|---|
 | 35 | i=1
 | 
|---|
 | 36 | while test $i -le 8; do
 | 
|---|
 | 37 |   let id=8-$i
 | 
|---|
 | 38 |   file=id${id}_missing.xyz
 | 
|---|
 | 39 |   # normal
 | 
|---|
 | 40 |   AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
 | 
|---|
 | 41 |   AT_CHECK([chmod u+w $file], 0)
 | 
|---|
 | 42 |   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} -r], [], [ignore], [ignore])
 | 
|---|
 | 43 |   AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
 | 
|---|
 | 44 |   ((i+=1))
 | 
|---|
 | 45 | done
 | 
|---|
 | 46 | AT_CLEANUP
 | 
|---|
 | 47 | 
 | 
|---|
 | 48 | 
 | 
|---|
 | 49 | AT_SETUP([Selection - atom with specific order with Undo])
 | 
|---|
 | 50 | AT_KEYWORDS([selection order atom select-atom-by-order undo])
 | 
|---|
 | 51 | # go through all possible ids (0-7) and removed
 | 
|---|
 | 52 | i=1
 | 
|---|
 | 53 | while test $i -le 8; do
 | 
|---|
 | 54 |   let id=$i-1
 | 
|---|
 | 55 |   file=id${id}_missing.xyz
 | 
|---|
 | 56 |   # undo
 | 
|---|
 | 57 |   AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
 | 
|---|
 | 58 |   AT_CHECK([chmod u+w $file], 0)
 | 
|---|
 | 59 |   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo -r], [], [ignore], [ignore])
 | 
|---|
 | 60 |   AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
 | 
|---|
 | 61 |   ((i+=1))
 | 
|---|
 | 62 | done
 | 
|---|
 | 63 | # go reverse through all possible ids (0-7) and removed
 | 
|---|
 | 64 | i=1
 | 
|---|
 | 65 | while test $i -le 8; do
 | 
|---|
 | 66 |   let id=8-$i
 | 
|---|
 | 67 |   file=id${id}_missing.xyz
 | 
|---|
 | 68 |   # undo
 | 
|---|
 | 69 |   AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
 | 
|---|
 | 70 |   AT_CHECK([chmod u+w $file], 0)
 | 
|---|
 | 71 |   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} --undo -r], [], [ignore], [ignore])
 | 
|---|
 | 72 |   AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
 | 
|---|
 | 73 |   ((i+=1))
 | 
|---|
 | 74 | done
 | 
|---|
 | 75 | AT_CLEANUP
 | 
|---|
 | 76 | 
 | 
|---|
 | 77 | 
 | 
|---|
 | 78 | AT_SETUP([Selection - atom with specific order with Redo])
 | 
|---|
 | 79 | AT_KEYWORDS([selection order atom select-atom-by-order redo])
 | 
|---|
 | 80 | # go through all possible ids (0-7) and removed
 | 
|---|
 | 81 | i=1
 | 
|---|
 | 82 | while test $i -le 8; do
 | 
|---|
 | 83 |   let id=$i-1
 | 
|---|
 | 84 |   file=id${id}_missing.xyz
 | 
|---|
 | 85 |   # redo
 | 
|---|
 | 86 |   AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
 | 
|---|
 | 87 |   AT_CHECK([chmod u+w $file], 0)
 | 
|---|
 | 88 |   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo --redo -r], [], [ignore], [ignore])
 | 
|---|
 | 89 |   AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
 | 
|---|
 | 90 |   ((i+=1))
 | 
|---|
 | 91 | done
 | 
|---|
 | 92 | # go reverse through all possible ids (0-7) and removed
 | 
|---|
 | 93 | i=1
 | 
|---|
 | 94 | while test $i -le 8; do
 | 
|---|
 | 95 |   let id=8-$i
 | 
|---|
 | 96 |   file=id${id}_missing.xyz
 | 
|---|
 | 97 |   # redo
 | 
|---|
 | 98 |   AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
 | 
|---|
 | 99 |   AT_CHECK([chmod u+w $file], 0)
 | 
|---|
 | 100 |   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} --undo --redo -r], [], [ignore], [ignore])
 | 
|---|
 | 101 |   AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
 | 
|---|
 | 102 |   ((i+=1))
 | 
|---|
 | 103 | done
 | 
|---|
 | 104 | AT_CLEANUP
 | 
|---|