PROGRAM DSSP2PYMOL
C---- translates whatif output to pymol commands
C---- modified 1/4/2005 to take care of split HST files with peptide breaks
C----
      IMPLICIT NONE

      CHARACTER*80 SDUM,PDBFIL

      CHARACTER*1 H(100000)
      INTEGER I,HI,ST,EN,MR,S(100000)
      LOGICAL HON

      CALL GETARG(1,PDBFIL)
      OPEN (1,FILE=PDBFIL,STATUS='OLD')
      MR=0
    5 READ (1,1100,END=7,ERR=7) SDUM
      IF (SDUM(13:16).EQ.' CA ') THEN
         MR=MR+1
         READ (SDUM(23:26),*) S(MR)
      END IF
      GOTO 5

    7 CONTINUE

C      WRITE (6,1002)
C      WRITE (6,1004)
C      WRITE (6,1002) 
      DO I=1,100000
         H(I)=' '
      END DO

   10 READ (5,*,END=20,ERR=20)
      READ (5,*,END=20,ERR=20)
      READ (5,*,END=20,ERR=20)
      READ (5,1000,END=20,ERR=20) ST,EN,(H(I),I=ST,EN)
C      WRITE (6,1000) ST,EN,(H(I),I=ST,EN)
      GOTO 10

   20 CONTINUE


      IF (MR.NE.EN) THEN
         WRITE (6,*) 'Sorry, your PDB file does NOT contain the same'
         WRITE (6,*) 'input residues as present in the DSSP file'
         STOP
      END IF

      HON=.FALSE.
      HI=1
      DO I=1,EN
         IF (HON) THEN
            IF (H(I).NE.H(I-1)) THEN
               HON=.FALSE.
               WRITE (6,*) S(HI),S(I-1),' ',H(I-1)
               HI=I
            END IF
         ELSE
            IF ((H(I).EQ.'H'.OR.H(I).EQ.'S').AND.
     +          H(I).EQ.H(I+1)) THEN
               HON=.TRUE.
C               WRITE (6,*) S(HI),S(I-1),' ','L'
               HI=I
            END IF
         END IF
      END DO

 1000 FORMAT (I5,2X,I4,2X,60A1)
 1002 FORMAT ('#')
 1004 FORMAT ('# NOTE: you may have to change the chain name from A')
 1010 FORMAT ('alter A/',I1,':',I1,'/, ss="',A1,'"')
 1020 FORMAT ('alter A/',I2,':',I2,'/, ss="',A1,'"')
 1030 FORMAT ('alter A/',I3,':',I3,'/, ss="',A1,'"')
 1040 FORMAT ('alter A/',I4,':',I4,'/, ss="',A1,'"')
 1100 FORMAT (A80)

      END

C                    10        20        30        40        50        60
C                     |         |         |         |         |         |
C   1 -  60  GYKTCPKVKPDMLNVHLVPHTHDDVGWLKTVDQYFYGIYNNIQPAGVQYILDSVISSLLA
C   1 -  60    TT     TTT SSSSSS     TTTTT HHHHHHT  TTT    HHHHHHHHHHHHHH
C                    70        80        90       100       110       120
C                     |         |         |         |         |         |
C  61 - 120  NPTRRFIYVEIAFFSRWWRQQTNATQKIVRELVRQGRLEFANGGWVMNDEATTHYGAIID
C  61 - 120   TT  SSS  HHHHHHHHHTT HHHHHHHHHHHHTTTSSSTT TTT   TTT  HHHHHH
C                   130       140       150       160       170       180
C                     |         |         |         |         |         |
C 121 - 180  QMTLGLRFLEETFGSDGRPRVAWHIDPFGHSREQASLFAQMGFDGFFFGRLDYQDKKVRK
C 121 - 180  HHHHHHHHHHHHH3333  TSSSSTTTTT  HHHHHHHHHHT  SSSST   HHHHHHHH
C2345678901234567890123456789012345678901234567890123456789012345678901234567890