There is a bug in mmdb affecting the processing of anisou records. The following FORTRAN program fails, when linked to the CCP4 library (or gpp4)
program testanisou
integer ixyzin integer iser, ires, iz character*1 chnnam, inscod, altcod character*3 typ character*4 atom, resno, segid, idd real x(3), occ, biso, u(6)
ifail = 0 ldum = 80 ixyzin = 0
call ccpfyp call xyzinit call xyzopen('1eft.pdb','INPUT',' ',ixyzin, ifail)
1 continue call xyzadvance(ixyzin, 0, 0, *1000, *1000) call xyzatom(ixyzin, iser, atom, typ, chnnam, ires, resno, & inscod, altcod, segid, iz, idd) call xyzcoord(ixyzin,'F','F',x(1),x(2),x(3),occ,biso,u) write (6,*) 'x=',x,'occ=',occ,'biso=',biso,'u=',u goto 1
1000 continue
end
There is a bug in mmdb affecting the processing of anisou records. The following FORTRAN program fails, when linked to the CCP4 library (or gpp4)
program testanisou
integer ixyzin
integer iser, ires, iz
character*1 chnnam, inscod, altcod
character*3 typ
character*4 atom, resno, segid, idd
real x(3), occ, biso, u(6)
ifail = 0
ldum = 80
ixyzin = 0
call ccpfyp '1eft.pdb' ,'INPUT' ,' ',ixyzin, ifail)
call xyzinit
call xyzopen(
1 continue ixyzin, 'F','F' ,x(1),x( 2),x(3) ,occ,biso, u) 'occ=', occ,'biso= ',biso, 'u=',u
call xyzadvance(ixyzin, 0, 0, *1000, *1000)
call xyzatom(ixyzin, iser, atom, typ, chnnam, ires, resno,
& inscod, altcod, segid, iz, idd)
call xyzcoord(
write (6,*) 'x=',x,
goto 1
1000 continue
end