# # MoleCuilder - creates and alters molecular systems # Copyright (C) 2014 Frederik Heber # # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . # ### Force Annealing AT_SETUP([Molecules - Force Annealing]) AT_KEYWORDS([molecules force-annealing]) file=test.conf AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0) AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr]) AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore]) AT_CLEANUP AT_SETUP([Molecules - Force Annealing with Undo]) AT_KEYWORDS([molecules force-annealing undo]) file=test.conf AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0) AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr]) AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore]) AT_CLEANUP AT_SETUP([Molecules - Force Annealing with Redo]) AT_KEYWORDS([molecules force-annealing redo]) file=test.conf AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0) AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo --redo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr]) AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore]) AT_CLEANUP