# # MoleCuilder - creates and alters molecular systems # Copyright (C) 2015 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 . # ### dry run and no dry run AT_SETUP([Standard Options - dry run and no dry run]) AT_KEYWORDS([options dry-run no-dry-run]) # simple call AT_CHECK([../../molecuilder --dry-run --no-dry-run], 0, [stdout], [ignore]) AT_CHECK([grep "Performing dry run" stdout], 0, [ignore], [ignore]) AT_CHECK([grep "Performing no more dry run" stdout], 0, [ignore], [ignore]) # adding atom inside dry-run AT_CHECK([../../molecuilder --dry-run --add-atom 1 --domain-position "5,5,5" --no-dry-run], 0, [stdout], [ignore]) AT_CHECK([grep "Adding new atom" stdout], 1, [ignore], [ignore]) # adding atom outside dry-run AT_CHECK([../../molecuilder --dry-run --no-dry-run --add-atom 1 --domain-position "5,5,5"], 0, [stdout], [ignore]) AT_CHECK([grep "Adding new atom" stdout], 0, [ignore], [ignore]) # input file with added atom and dry-run translation AT_CHECK([../../molecuilder --input hydrogen.xyz --set-output xyz --add-atom 1 --domain-position "0,0,0" --dry-run --select-all-atoms --translate-atoms "5,5,5" --no-dry-run], 0, [ignore], [ignore]) AT_CHECK([test -f hydrogen.xyz],0, [ignore], [ignore]) AT_CHECK([grep "H.*5.*5.*5" hydrogen.xyz], 1, [ignore], [ignore]) AT_CLEANUP