### element database

AT_SETUP([Standard Options - element database])
AT_KEYWORDS([options element-db])

file=test.conf
AT_DATA([elements.db], [[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
Hydrogen  H 1 1 s 1 1. 0.23  1.09
Helium  He  1 18  p 2 4. 1.5 1.4
]])
AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Standard Options - element database with Undo])
AT_KEYWORDS([options element-db undo])

file=test.conf
AT_DATA([elements.db], [[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
Hydrogen  H 1 1 s 1 1.008 0.23  1.09
Helium  He  1 18  p 2 4.003 1.5 1.4
]])
AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i test.conf -e ./ --undo], 0, [stdout], [stderr])
AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 1, [ignore], [ignore])
AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Standard Options - element database with Redo])
AT_KEYWORDS([options element-db redo])

file=test.conf
AT_DATA([elements.db], [[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
Hydrogen  H 1 1 s 1 1.000 0.23  1.09
Helium  He  1 18  p 2 4.003 1.5 1.4
]])
AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i test.conf -e ./ --undo --redo], 0, [stdout], [stderr])
AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])

AT_CLEANUP