#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    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 <http://www.gnu.org/licenses/>.
#
#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    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 <http://www.gnu.org/licenses/>.
#
### calculate molar mass

AT_SETUP([Analysis - Calculate molar mass])
AT_KEYWORDS([analysis reaction calculate-molar-mass])

# empty domain
AT_CHECK([../../molecuilder --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.* is 0 " stdout], 0, [ignore], [ignore])

# nothing selection
AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.*is 0 " stdout], 0, [ignore], [ignore])

# all selected
AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --select-all-atoms --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.*is 39.94" stdout], 0, [ignore], [ignore])

# only hydrogen selected
AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/water.xyz --select-atom-by-element  1 --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.*is 2.016" stdout], 0, [ignore], [ignore])

AT_CLEANUP