| 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2021 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 | ### generate all potentials to a fragment
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Potential - generate potentials for water])
|
|---|
| 21 | AT_KEYWORDS([potential parse-homologies generate-potentials water])
|
|---|
| 22 |
|
|---|
| 23 | file=water_homologies.dat
|
|---|
| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/pre/$file $file], 0)
|
|---|
| 25 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
|
|---|
| 26 | AT_CHECK([../../molecuilder \
|
|---|
| 27 | --parse-homologies $file \
|
|---|
| 28 | --generate-potentials \
|
|---|
| 29 | --fragment-charges 1 8 1 \
|
|---|
| 30 | --save-potentials water.potentials], 0, [stdout], [ignore])
|
|---|
| 31 | AT_CHECK([diff water.potentials ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/post/water.potentials], 0, [ignore], [ignore])
|
|---|
| 32 |
|
|---|
| 33 | AT_CLEANUP
|
|---|
| 34 |
|
|---|
| 35 | AT_SETUP([Potential - generate potentials for water, restricted set])
|
|---|
| 36 | AT_KEYWORDS([potential parse-homologies generate-potentials water])
|
|---|
| 37 |
|
|---|
| 38 | file=water_homologies.dat
|
|---|
| 39 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/pre/$file $file], 0)
|
|---|
| 40 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
|
|---|
| 41 | AT_CHECK([../../molecuilder \
|
|---|
| 42 | --parse-homologies $file \
|
|---|
| 43 | --generate-potentials \
|
|---|
| 44 | --fragment-charges 1 8 1 \
|
|---|
| 45 | --potential-list constant harmonic_bond harmonic_angle \
|
|---|
| 46 | --save-potentials water.potentials], 0, [stdout], [ignore])
|
|---|
| 47 | AT_CHECK([diff water.potentials ${abs_top_srcdir}/tests/regression/Potential/GeneratePotentials/post/water_restricted.potentials], 0, [ignore], [ignore])
|
|---|
| 48 |
|
|---|
| 49 | AT_CLEANUP
|
|---|
