remarks testsel3.inp
! This scipts tests residue selections with hybrid-36 and large integer
! numbers, processing of iCode characters, wildcard selections with
! backslash escapes, and names with special characters.
! Some of the exmaples here are not intended as normal input.
topology
  resi "Fe3"
    atom "Fe+3" mass=10 end
  end
  resi "Cl1"
    atom "Cl-1" mass=10 end
  end
  resi "Na1"
    atom "Na+1" mass=10 end
  end
! 
  resi "{X}"
    atom "{+1}" mass=10 end
  end
! NOTE: the lexer (NEXTWD) will accept the double-quote below, and pass
! F\" to the parsing routines. However, only the wildcard routine
! processes the backslash. the current implementation only supports backslash
! for wildcards and line continuations. Behavior elsewhere is "undefined".
  resi FPP
    atom F\" mass=10 end
  end
end
! NOTE: Quoting allows lower case and other special characters,
! but the topology WRITE routines currently do not quote them.
write topology end
segment
  chain
    separate=true
    coor
! Note that CNS iCode handling only looks at the 5-char string,
! and will accept mis-aligned resSeq+iCode. However, all
! proper syntax works, except that len(resSeq+iCode)>4 is rejected.
ATOM      1 Fe+3 Fe3  XXXA       0.000   0.000   0.000  1.00  0.00
ATOM      1 Fe+3 Fe3   XXXB      0.000   0.000   0.000  1.00  0.00
ATOM      1 Fe+3 Fe3  XXXC       0.000   0.000   0.000  1.00  0.00
ATOM      1 Cl-1 Cl1     1       0.000   0.000   0.000  1.00  0.00
ATOM      1 Na+1 Na1     2       0.000   0.000   0.000  1.00  0.00
ATOM      1 Fe+3 Fe3  XXXD       0.000   0.000   0.000  1.00  0.00
ATOM      1 Fe+3 Fe3  XXXE       0.000   0.000   0.000  1.00  0.00
ATOM      1 Fe+3 Fe3  999E       0.000   0.000   0.000  1.00  0.00
ATOM      1 Fe+3 Fe3   999F      0.000   0.000   0.000  1.00  0.00
ATOM      1 Fe+3 Fe3   ABC1      0.000   0.000   0.000  1.00  0.00
ATOM      1 {+1} {X}   ABC1      0.000   0.000   0.000  1.00  0.00
    end
  end
end
! Ranges accept normal base 10 or 4-char Hybrid-36:
show (resid) (resid 1127055:XXXD)
show (resid) (resid XXXB:1127057)
show (resid) (resid 999F:XXXA)

! invalid values will fail (uncommented for testing purposes)
!!show (resid) (resid 1127055:XXD)
!!show (resid) (resid XXB:1127057)

! As before, decode() fails with an error when an iCode is present:
show (decode(resid)) (resid 999*)
! Otherwise, decode() accepts a Hybrid-36 resid:
show (decode(resid)) (not resid 999*)
! Convert back to 4-char Hybrid-36 with FORMAT function when it is valid:
show (format("I4",decode(resid))) (not resid 999*)
! Full integer values can be used, but currently only with the range syntax:
show elem (decode(resid)) (resid 1127055)
show elem (decode(resid)) (resid 1127055:1127055)
! Display formatting reverts to Hybrid-36 for I4 or I5 formatting
! when the value would otherwise overflow:
display $result[I10] $result[I4] $result[I5]

! Wildcard selections with backslash escapes. This allows wildcard
! characters in the pattern, as well as lower case and other special
! characters that would normally delimit a token.
show (name) (name *\+#)
show (name) (name *\-#)
show (name) (name *\a*)
show (name) (name *\l*)
show (name) (name \{*)
write coor end
stop