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subroutine molquery
c******************************************************************************
c This routine discovers whether a species being analyzed in EW
c predicting of force-fitting mode is involved in molecular equilibrium
c (=M.E.) calculations as well; the variables is set appropriately
c******************************************************************************
implicit real*8 (a-h,o-z)
include 'Linex.com'
include 'Mol.com'
include 'Pstuff.com'
molflag = 0
iabatom = int(atom1(lim1obs)+0.0001)
c*****the species is an atom:
c*****search for it in the list of elements done in M.E.
if (atom1(lim1line) < 100.) then
if (neq == 0) then
return
else
do n=1,neq
if (iabatom == iorder(n)) molflag = 1
return
enddo
endif
c*****the species is a molecule:
c*****halt if M.E. wasn't done or didn't include this species
else
if (neq == 0) then
lscreen = lscreen + 2
write (array,1001) iabatom
call prinfo (lscreen)
stop
endif
call sunder(atom1(lim1obs),ia,ib)
iaa = ia
ibb = ib
do n=1,neq
if (ia==iorder(n) .or. ib==iorder(n)) molflag = ia
enddo
if (molflag == 0) then
lscreen = lscreen + 2
write (array,1002) iabatom
call prinfo (lscreen)
stop
endif
molflag = 1
c*****if molecule is a hydride, the non-H element will be varied
if (ia==1 .or. ib==1) then
if (ia == 1) then
iabatom = ib
else
iabatom = ia
endif
c*****for other molecules, the user specifies which element will be varied
else
write (array,1003) iabatom
nchars = 56
call getnum (nchars,ikount+1,xnum,shortnum)
iabatom = int(xnum+0.0001)
if (iabatom/=ia .and. iabatom/=ib) then
write (array,1003)
stop
endif
endif
return
endif
c*****format statements
1001 format ('YOU FORGOT TO DO MOLECULAR EQUILIBRIUM FOR ',
. 'SPECIES ', i3, '; I QUIT!')
1002 format ('YOUR MOLECULAR EQUILIBRIUM DOES NOT INCLUDE ',
. 'THE ATOMS FOR SPECIES ', i3, '; I QUIT!')
1003 format ('LINES OF SPECIES ', i3, ' ARE NEXT: ',
. ' CHANGE ATOMIC NUMBER? ')
end
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