| 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2014 Frederik Heber
|
|---|
| 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 | ### create Micelle by filling sphere's surface
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Filling - Creating micelle by surface filling])
|
|---|
| 21 | AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system])
|
|---|
| 22 |
|
|---|
| 23 | file=tensid.data
|
|---|
| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
|
|---|
| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
|
|---|
| 26 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 27 | AT_CHECK([../../molecuilder \
|
|---|
| 28 | --parse-particle-parameters tensid.potentials \
|
|---|
| 29 | -i $file \
|
|---|
| 30 | --select-all-molecules \
|
|---|
| 31 | --rotate-to-principal-axis-system "0,0,-1" \
|
|---|
| 32 | --create-shape \
|
|---|
| 33 | --shape-name "sphere1" \
|
|---|
| 34 | --shape-type "sphere" \
|
|---|
| 35 | --translation "0,0,0" \
|
|---|
| 36 | --stretch "20.,20.,20." \
|
|---|
| 37 | --select-shape-by-name "sphere1" \
|
|---|
| 38 | --fill-surface \
|
|---|
| 39 | --count 20 \
|
|---|
| 40 | --min-distance 3.1 \
|
|---|
| 41 | --Alignment-Axis "0,0,1"], 0, [stdout], [stderr])
|
|---|
| 42 | AT_CHECK([grep "20 out of 20 returned true from predicate" stdout], 0, [ignore], [ignore])
|
|---|
| 43 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore])
|
|---|
| 44 |
|
|---|
| 45 | AT_CLEANUP
|
|---|
| 46 |
|
|---|
| 47 |
|
|---|
| 48 | AT_SETUP([Filling - Creating micelle by surface filling with Undo])
|
|---|
| 49 | AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system undo])
|
|---|
| 50 |
|
|---|
| 51 | file=tensid-undo.data
|
|---|
| 52 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
|
|---|
| 53 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
|
|---|
| 54 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 55 | AT_CHECK([../../molecuilder \
|
|---|
| 56 | --parse-particle-parameters tensid.potentials \
|
|---|
| 57 | -i $file \
|
|---|
| 58 | --select-all-molecules \
|
|---|
| 59 | --rotate-to-principal-axis-system "0,0,-1" \
|
|---|
| 60 | --create-shape \
|
|---|
| 61 | --shape-name "sphere1" \
|
|---|
| 62 | --shape-type "sphere" \
|
|---|
| 63 | --translation "0,0,0" \
|
|---|
| 64 | --stretch "20.,20.,20." \
|
|---|
| 65 | --select-shape-by-name "sphere1" \
|
|---|
| 66 | --fill-surface \
|
|---|
| 67 | --count 20 \
|
|---|
| 68 | --min-distance 3.1 \
|
|---|
| 69 | --Alignment-Axis "0,0,1" \
|
|---|
| 70 | --undo], 0, [stdout], [stderr])
|
|---|
| 71 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore])
|
|---|
| 72 |
|
|---|
| 73 | AT_CLEANUP
|
|---|
| 74 |
|
|---|
| 75 |
|
|---|
| 76 | AT_SETUP([Filling - Creating micelle by surface filling with Redo])
|
|---|
| 77 | AT_KEYWORDS([filling fill-surface sphere micelle rotate-to-principal-axis-system redo])
|
|---|
| 78 |
|
|---|
| 79 | file=tensid.data
|
|---|
| 80 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.data $file], 0)
|
|---|
| 81 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0)
|
|---|
| 82 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 83 | AT_CHECK([../../molecuilder \
|
|---|
| 84 | --parse-particle-parameters tensid.potentials \
|
|---|
| 85 | -i $file \
|
|---|
| 86 | --select-all-molecules \
|
|---|
| 87 | --rotate-to-principal-axis-system "0,0,-1" \
|
|---|
| 88 | --create-shape \
|
|---|
| 89 | --shape-name "sphere1" \
|
|---|
| 90 | --shape-type "sphere" \
|
|---|
| 91 | --translation "0,0,0" \
|
|---|
| 92 | --stretch "20.,20.,20." \
|
|---|
| 93 | --select-shape-by-name "sphere1" \
|
|---|
| 94 | --fill-surface \
|
|---|
| 95 | --count 20 \
|
|---|
| 96 | --min-distance 3.1 \
|
|---|
| 97 | --Alignment-Axis "0,0,1" \
|
|---|
| 98 | --undo \
|
|---|
| 99 | --redo], 0, [stdout], [stderr])
|
|---|
| 100 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore])
|
|---|
| 101 |
|
|---|
| 102 | AT_CLEANUP
|
|---|
