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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
C Read the Z-matrix and find errors.
#include "iachar.h"
subroutine debug_zmat
implicit none
c "parameters"
#include "mxatms.par"
#include "io_units.par"
#include "linelen.par"
character*(linelen) zline, dline
integer izl(2,7), ref(3)
logical not_done
integer atoi, linblnk, i, j, k, iatom
character*1 achar, czTab, czSpace, czPercent, czComment
c ----------------------------------------------------------------------
czTab = achar(_IACHAR_TAB)
czSpace = achar(_IACHAR_SPACE)
czComment = achar(_IACHAR_POUND)
czPercent = achar(_IACHAR_PERCENT)
inquire(file=zfil,opened=not_done)
if (.not.not_done)
& open(unit=luz,file=zfil,form='formatted',status='old')
rewind luz
c o skip the header (zline=TITLE on end do)
not_done = .true.
do while (not_done)
read(luz,'(a)') zline
call parsez(zline,izl)
i = izl(1,1)
not_done = (i.eq.0).or.(zline(i:i).eq.czPercent)
end do
c o first element
read(luz,'(a)') zline
call parsez(zline,izl)
if (izl(1,1).eq.0) then
write(*,*)
& '@DEBUG_ZMAT: There are no elements in the Z-matrix.'
call errex
end if
if (izl(1,2).ne.0) then
write(*,*)
& '@DEBUG_ZMAT: There are extra tokens on the first line.'
write(*,*)
& ' (Perhaps the title line is missing.)'
write(*,*) ' 1 : ',zline(izl(1,1):izl(2,2)),' ...'
write (*,*) ' izl(1,2) = ',izl(1,2)
call errex
end if
c o second element
read(luz,'(a)') zline
call parsez(zline,izl)
if (izl(1,3).eq.0) then
write(*,*)
& '@DEBUG_ZMAT: Line 2 must have three values.'
i = max( izl(2,2) , izl(2,1) )
write(*,*) ' 2 : ',zline(izl(1,1):i)
call errex
end if
if (izl(1,4).ne.0) then
write(*,*)
& '@DEBUG_ZMAT: There are extra tokens on the second line.'
write(*,*) ' 2 : ',zline(izl(1,1):izl(2,4)),' ...'
call errex
end if
c o third element
read(luz,'(a)') zline
call parsez(zline,izl)
if (izl(1,5).eq.0) then
write(*,*)
& '@DEBUG_ZMAT: Line 3 must have five values.'
i = max( izl(2,4) , izl(2,3) , izl(2,2) , izl(2,1) )
write(*,*) ' 3 : ',zline(izl(1,1):i)
call errex
end if
if (izl(1,6).ne.0) then
write(*,*)
& '@DEBUG_ZMAT: There are extra tokens on the third line.'
write(*,*) ' 3 : ',zline(izl(1,1):izl(2,6)),' ...'
call errex
end if
c o remaining elements
iatom = 4
read(luz,'(a)') zline
call parsez(zline,izl)
not_done = .true.
do while (not_done)
if (izl(1,7).eq.0) then
write(*,*)
& '@DEBUG_ZMAT: Line ',iatom,' must have seven values.'
i = max( izl(2,6) , izl(2,5) , izl(2,4) ,
& izl(2,3) , izl(2,2) , izl(2,1) )
write(*,*) iatom,' : ',zline(izl(1,1):i)
call errex
end if
ref(1) = atoi( zline(izl(1,2):izl(2,2)) )
ref(2) = atoi( zline(izl(1,4):izl(2,4)) )
ref(3) = atoi( zline(izl(1,6):izl(2,6)) )
c REUSED REFS
if (ref(1).eq.ref(2)) then
dline = zline
call prep_dline_2(dline,izl,2,4)
write(*,*) '@DEBUG_ZMAT: References cannot be reused.'
write(*,*) iatom,' : ',zline(izl(1,1):izl(2,7))
write(*,*) iatom,' : ',dline(izl(1,1):izl(2,7))
write(*,*)
end if
if (ref(1).eq.ref(3)) then
dline = zline
call prep_dline_2(dline,izl,2,6)
write(*,*) '@DEBUG_ZMAT: References cannot be reused.'
write(*,*) iatom,' : ',zline(izl(1,1):izl(2,7))
write(*,*) iatom,' : ',dline(izl(1,1):izl(2,7))
write(*,*)
end if
if (ref(2).eq.ref(3)) then
dline = zline
call prep_dline_2(dline,izl,4,6)
write(*,*) '@DEBUG_ZMAT: References cannot be reused.'
write(*,*) iatom,' : ',zline(izl(1,1):izl(2,7))
write(*,*) iatom,' : ',dline(izl(1,1):izl(2,7))
write(*,*)
end if
c ZERO REFS
do j = 1, 3
if (ref(j).eq.0) then
dline = zline
i = ishft(j,1)
call prep_dline_2(dline,izl,i,i)
write(*,*) '@DEBUG_ZMAT: Reference ',j,' for element ',
& iatom,' does not exist.'
write(*,*) iatom,' : ',zline(izl(1,1):izl(2,7))
write(*,*) iatom,' : ',dline(izl(1,1):izl(2,7))
write(*,*)
end if
end do
c UNDEFINED REFS
do j = 1, 3
if (ref(j).gt.iatom) then
dline = zline
i = ishft(j,1)
call prep_dline_2(dline,izl,i,i)
write(*,*) '@DEBUG_ZMAT: Reference ',j,' for element ',
& iatom,' has not yet been defined.'
write(*,*) iatom,' : ',zline(izl(1,1):izl(2,7))
write(*,*) iatom,' : ',dline(izl(1,1):izl(2,7))
write(*,*)
end if
end do
c SELF-REF
do j = 1, 3
if (ref(j).eq.iatom) then
dline = zline
i = ishft(j,1)
call prep_dline_2(dline,izl,i,i)
write(*,*) '@DEBUG_ZMAT: Element ',iatom,
& ' references itself.'
write(*,*) iatom,' : ',zline(izl(1,1):izl(2,7))
write(*,*) iatom,' : ',dline(izl(1,1):izl(2,7))
write(*,*)
end if
end do
iatom = iatom + 1
read(luz,'(a)') zline
call parsez(zline,izl)
not_done = (linblnk(zline(1:80)).ne.0)
c end do while (not_done)
end do
call errex
return
end
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