C
C     This code is distributed under the terms and conditions of the
C     CCP4 licence agreement as `Part ii)' software.  See the conditions
C     in the CCP4 manual for a copyright statement.
C
C     =============
      PROGRAM BPLOT
C     =============
C
C      Miri Hirshberg
C
C--- The current version calculates the maximum B-value for the chain
C    and adjust the y-axis-scale  accordingly.
C    (The max y-axis-value of the plot is the maximum-B-value )
C
C if you want to compare, for example, plots of WT and mutant,
C they might have different y-axes-scales
C  (cause they have different maximum  B-value) - and this is annoying.
C
C So,
C
C I've added a new key-word BMAX, which will be the maximum-y-axis-value
C on the plot
C  (If the value you supplied is smaller then the calculated 
C   maximum B-value for this chain, the supplied BMAX will not be used.)
C
C So,
C
C if you wish, you are well come to use this version
C
C #!/bin/csh -f
C #
C #
C xyzin  s85s102_cyc{$1}.brk plot a.plt << eof
C TITLE s85s102 Chain B cyc $1
C RESIDUE B4 B110
C BMAX  50.0
C eof
C #
C # This output is suitable as is for x84
C #
C #   Here we are plotting a picture generated which is
C #    already portrait but we want landscape
C #
C pltdev -in a.plt  -out a.ps   -lan           \
C       -xpos -3.0 -ypos 3.0 -npict 1  -start 1  -lnwt 0.3      << eof
C y
C
C eof
C #
C cat $CCP/include/pl.header  a.ps > a.ps.header
C mv a.ps.header Bchain.ps
C #
C exit
C =======================================================
C
C
C
C another improvement (??) to bplot,
C
C If you ever wanted to compare the b-plot of two chains,
C chains A and B of Barnase for example,
C the program can handle it now,
C just follow  the example file.
C
C  #!/bin/csh -f
C  #
C  #   BPLOT 24-9-92 (updated by Miri Hirshberg)
C  #
C  #    example for plotting two b-value-traces on the same graph
C  #    Key words
C  #    TITLE
C  #    RES1  first and last residue of chain1 (xyzin1)
C  #    RES2  first and last residue of chain2 (xyzin2)
C  #    COMP  (tells the program there are two files to read)
C  #    MAIN / SIDE either main-chain or side-chain
C  #    BMAX  set the scale of the y-axis - optional
C  #
C  #    NOTE chain from the first file (xyzin1) will be plotted
C  #         with a thick line, while chain from the second
C  #         file will be plotted with thiner line
C  #
C  #
C  #goto OneChain
C  bplot  XYZIN1  ~miri/projs/brn_wt/wt6_ws.brk \
C         XYZIN2  ~miri/projs/brn_wt/wt9.brk \
C         PLOT     a.plt << eof
C  TITLEs B-PLOT WT6 chain C vs. WT9 chain A - main-chain
C  RES1 A4 A110
C  RES2 A4 A110
C  COMP
C  MAIN
C  !SIDE
C  eof
C  #
C  # This output is suitable as is for x84
C  #
C  #   Here we are plotting a picture generated which is
C  #    already portrait but we want landscape
C  #
C  pltdev -in a.plt  -out a.ps   -lan           \
C        -xpos -3.0 -ypos 3.0 -npict 1  -start 1  -lnwt 0.3      << eof
C  y
C
C  eof
C  #
C  cat $CCP/include/pl.header  a.ps > a.ps.header
C  mv a.ps.header TwoChains.ps
C  #
C  /bin/rm -rf a.ps a.plt
C  #
C  #exit
C
C ##################################################################
C #   BPLOT 24-9-92 (updated by Miri Hirshberg)
C #
C #    example for plotting one b-value-trace
C #    Key words
C #    TITLE
C #    RES1  first and last residue of chain (xyzin1)
C #    MAIN / SIDE either main-chain or side-chain,
C #                if omitted both main and side chain will
C #                be plotted
C #    BMAX  set the scale of the y-axis - optional
C #
C ##################################################################
C #
C #OneChain:
C bplot   XYZIN1  ~miri/projs/brn_wt/wt6_ws.brk \
C         PLOT     a.plt << eof
C TITLEs B-PLOT BARNASE WT6 chain C
C RES1 C4 C110
C BMAX 45
C eof
C #
C # This output is suitable as is for x84
C #
C #   Here we are plotting a picture generated which is
C #    already portrait but we want landscape
C #
C pltdev -in a.plt  -out a.ps   -lan           \
C       -xpos -3.0 -ypos 3.0 -npict 1  -start 1  -lnwt 0.3      << eof
C y
C
C eof
C #
C cat $CCP/include/pl.header  a.ps > a.ps.header
C mv a.ps.header OneChain.ps
C #
C /bin/rm -rf a.ps a.plt
C #
C exit
C #
C
C
C
C
C     .. Parameters ..
      INTEGER MAXATM
      PARAMETER (MAXATM=10000)
C     ..
C     .. Scalars in Common ..
      REAL BMAXX,X_SCALE,Y_SCALE
      INTEGER NRES,NRES1
      LOGICAL CROSSES,MCCB,NFIL,PLOTX,TEMPMC,TEMPSC
      CHARACTER SEQBEG*6,SEQBEG1*6,SEQEND*6,SEQEND1*6,TITLE*80
C     ..
C     .. Arrays in Common ..
      REAL SUMB,SUMB1
      INTEGER JRES,JRES1,NATM,NATM1
      CHARACTER RESTYP*3,RESTYP1*3,SEQID*6,SEQID1*6
C     ..
C     .. Local Scalars ..
      REAL BMC,BSC,XX
      INTEGER I,IFAILX,IFAILX1,IXYZIN1,IXYZIN2,LDUMX,LDUMX1
C     ..
C     .. External Subroutines ..
      EXTERNAL CCPERR,CCPFYP,CCPRCS,GSENDP,GSMVTO,GSSTOP,PLOTB,
     +         PLOTB1,READDAT,READXYZ1,READXYZ2,XYZCLOSE,
     +         XYZINIT,XYZOPEN
C     ..
C     .. Common blocks ..
      COMMON /CCOORD/RESTYP(MAXATM),SEQID(MAXATM)
      COMMON /CCOORD1/RESTYP1(MAXATM),SEQID1(MAXATM)
      COMMON /CDEF/TITLE,SEQBEG,SEQEND,SEQBEG1,SEQEND1
      COMMON /COORD/SUMB(2,MAXATM),NATM(2,MAXATM),JRES(MAXATM),NRES
      COMMON /COORD1/SUMB1(2,MAXATM),NATM1(2,MAXATM),JRES1(MAXATM),NRES1
      COMMON /DEF/MCCB,TEMPMC,TEMPSC,PLOTX,X_SCALE,Y_SCALE,CROSSES,
     +       BMAXX,NFIL
C     ..
C     .. Save statement ..
      SAVE
C     ..
C
C
      SEQBEG = '      '
      SEQEND = '      '
      SEQBEG1 = '      '
      SEQEND1 = '      '
      PLOTX = .TRUE.
      CROSSES = .FALSE.
      NFIL = .FALSE.
C
C----  Treat CB as SC for temperature factor
C
      MCCB = .FALSE.
      TEMPMC = .TRUE.
      TEMPSC = .TRUE.
      X_SCALE = 0.85
      Y_SCALE = 0.85
      BMAXX = -1.0
C
      LDUMX = 80
      IFAILX = 0
      IXYZIN1 = 0
C
C          *************************************************
      CALL CCPFYP
      CALL CCPRCS(6,'BPLOT', '$Date: 1997/10/13 15:35:08 $')
      CALL XYZINIT
      CALL READDAT
      CALL XYZOPEN('XYZIN1','INPUT',' ',IXYZIN1,IFAILX)
      CALL READXYZ1(IXYZIN1)
C          *************************************************
C
C
      DO 10 I = 1,NRES
        BMC = -999
        BSC = -999
C
C----  Calculate average B factors
C
        IF (NATM(1,I).GT.0) THEN
          BMC = SUMB(1,I)/NATM(1,I)
          SUMB(1,I) = BMC
        ELSE
          SUMB(1,I) = -999.0
        END IF
C
C
        IF (NATM(2,I).GT.0) THEN
          BSC = SUMB(2,I)/NATM(2,I)
          SUMB(2,I) = BSC
        ELSE
          SUMB(2,I) = -999.0
        END IF
C
C
   10 CONTINUE
C
C---- read second file
C
      IF (NFIL) THEN
C
C---- check that either main or side where selected
C
        IF (TEMPMC .AND. TEMPSC) THEN
C
C              **********************************************
          CALL CCPERR(1,
     +' with two input files only main or side-chain can be plot ')
C              **********************************************
C
        END IF
C
C
        LDUMX1 = 80
        IFAILX1 = 0
        IXYZIN2 = 0
C
C            ********************************************
        CALL XYZOPEN('XYZIN2','INPUT',' ',IXYZIN2,IFAILX)
        CALL READXYZ2(IXYZIN2)
C            ********************************************
C
        DO 20 I = 1,NRES1
          BMC = -999
          BSC = -999
C
C----  Calculate average B factors
C
          IF (NATM1(1,I).GT.0) THEN
            BMC = SUMB1(1,I)/NATM1(1,I)
            SUMB1(1,I) = BMC
          ELSE
            SUMB1(1,I) = -999.0
          END IF
C
          IF (NATM1(2,I).GT.0) THEN
            BSC = SUMB1(2,I)/NATM1(2,I)
            SUMB1(2,I) = BSC
          ELSE
            SUMB1(2,I) = -999.0
          END IF
C
C
   20   CONTINUE
C
C
      END IF
C
C
      IF (NFIL) THEN
C
C            ******
        CALL PLOTB1
C            ******
C
      ELSE
C
C            *****
        CALL PLOTB
C            *****
C
      END IF
C
C
      XX = 10.0
C
C          ***************************************
      CALL GSMVTO(XX,0.0)
      CALL GSENDP
      CALL GSSTOP
      CALL XYZCLOSE(IXYZIN1)
      IF (NFIL) CALL XYZCLOSE(IXYZIN2)
      CALL CCPERR(0,' Normal Termination of BPLOT')
C          ***************************************
C
      END
C
C
C
C      ===========================
      SUBROUTINE READXYZ1(IXYZIN1)
C      ===========================
C
C
C  Open and read in the chain coords from the
C  Brookhaven format file.
C
C     .. Parameters ..
      INTEGER MAXATM
      PARAMETER (MAXATM=10000)
C     ..
C     .. Arguments ..
      INTEGER IXYZIN1
C     ..
C     .. Scalars in Common ..
      REAL BMAXX,X_SCALE,Y_SCALE
      INTEGER NRES
      LOGICAL CROSSES,MCCB,NFIL,PLOTX,TEMPMC,TEMPSC
      CHARACTER SEQBEG*6,SEQBEG1*6,SEQEND*6,SEQEND1*6,TITLE*80
C     ..
C     .. Arrays in Common ..
      REAL SUMB
      INTEGER JRES,NATM
      CHARACTER RESTYP*3,SEQID*6
C     ..
C     .. Local Scalars ..
      REAL B,OCC,X,Y,Z
      INTEGER I,IA,IRESN,ISER,J
      CHARACTER CH*1,RESNAM*3,ATNAM*4,OLDSEQ*6,SEQ*6,LINE*6,ALTCOD*1,
     +          INSCOD*1,SEGID*4,ID*4,RESNO*5,CHNAM*1
C     ..
C     .. Local Arrays ..
      REAL U(6)
      CHARACTER ATMNM(14)*4
C     ..
C     .. External Routines ..
      EXTERNAL CCPERR,XYZADVANCE,XYZATOM,XYZCOORD
C     ..
C     .. Common blocks ..
      COMMON /CCOORD/RESTYP(MAXATM),SEQID(MAXATM)
      COMMON /CDEF/TITLE,SEQBEG,SEQEND,SEQBEG1,SEQEND1
      COMMON /COORD/SUMB(2,MAXATM),NATM(2,MAXATM),JRES(MAXATM),NRES
      COMMON /DEF/MCCB,TEMPMC,TEMPSC,PLOTX,X_SCALE,Y_SCALE,CROSSES,
     +       BMAXX,NFIL
C     ..
C     .. Save statement ..
      SAVE
C     ..
C     .. Data statements ..
C
C
      DATA ATMNM/'N   ','CA  ','C   ','CB  ','O   ','CG  ','CG1 ',
     +     'OG  ','OG1 ','CD  ','CD1 ','ND1 ','OD1 ','SD  '/
C     ..
C
C
C----  Zero arrays
C
      OLDSEQ = ' '
C
C
      DO 20 I = 1,MAXATM
        DO 10 J = 1,2
          SUMB(J,I) = 0.0
          NATM(J,I) = 0
   10   CONTINUE
   20 CONTINUE
C
C----   Counter for number of residues in range
C
      NRES = 0
C
   30 CALL XYZADVANCE(IXYZIN1,0,0,*130,*130)
      CALL XYZCOORD(IXYZIN1,'O','U',X,Y,Z,OCC,B,U)
      IF (U(2).NE.0.0 .OR. U(3).NE.0.0) THEN
        IF (X.EQ.0.0 .AND. Y.EQ.0.0 .AND. Z.EQ.0.0) GOTO 30
      ENDIF
      CALL XYZATOM(IXYZIN1,ISER,ATNAM,RESNAM,CHNAM,IRESN,RESNO,
     +            INSCOD,ALTCOD,SEGID,IZ,ID)
C
C----  Compress Chain ID and sequence number
C
      LINE = CHNAM//RESNO
      SEQ = ' '
      J = 0
C
C
      DO 40 I = 1,6
        CH = LINE(I:I)
        IF (CH.NE.' ') THEN
          J = J + 1
          SEQ(J:J) = CH
        END IF
   40 CONTINUE
C
C
      IF (SEQBEG.NE.'      ' .AND. SEQ.NE.SEQBEG .AND.
     +    NRES.EQ.0) GO TO 30
C
C
C
C----  Skip atom if zero occupacy
C
      IF (OCC.EQ.0.0) GO TO 30
C
C
      IF (SEQ.NE.OLDSEQ .OR. NRES.EQ.0) THEN
C
C----  A new residue
C
        IF (SEQEND.NE.'      ' .AND. OLDSEQ.EQ.SEQEND) RETURN
        NRES = NRES + 1
        RESTYP(NRES) = RESNAM
        SEQID(NRES) = SEQ
        OLDSEQ = SEQ
        JRES(NRES) = IRESN
      END IF
C
C----   Loop over possible atom names
C
      DO 50 I = 1,14
        IA = I
        IF (ATNAM.EQ.ATMNM(I)) GO TO 60
   50 CONTINUE
C
C
      IA = 15
   60 CONTINUE
C
C
      GO TO (70,70,70,80,90,100,100,100,100,
     +       110,110,110,110,110,120) IA
C
C----  N, CA, C
C
   70 CONTINUE
      NATM(1,NRES) = NATM(1,NRES) + 1
      SUMB(1,NRES) = SUMB(1,NRES) + B
      GO TO 30
C
C----  CB
C
   80 CONTINUE
      IF (MCCB) THEN
        NATM(1,NRES) = NATM(1,NRES) + 1
        SUMB(1,NRES) = SUMB(1,NRES) + B
      ELSE
        NATM(2,NRES) = NATM(2,NRES) + 1
        SUMB(2,NRES) = SUMB(2,NRES) + B
      END IF
C
C
      GO TO 30
C
C----  O
C
   90 CONTINUE
      NATM(1,NRES) = NATM(1,NRES) + 1
      SUMB(1,NRES) = SUMB(1,NRES) + B
      GO TO 30
C
C----  Gamma atom
C
  100 CONTINUE
      NATM(2,NRES) = NATM(2,NRES) + 1
      SUMB(2,NRES) = SUMB(2,NRES) + B
      GO TO 30
C
C----  Delta atom
C
  110 CONTINUE
      NATM(2,NRES) = NATM(2,NRES) + 1
      SUMB(2,NRES) = SUMB(2,NRES) + B
      GO TO 30
C
C----  Any other atom
C
  120 CONTINUE
      NATM(2,NRES) = NATM(2,NRES) + 1
      SUMB(2,NRES) = SUMB(2,NRES) + B
      GO TO 30
C
C
  130 CONTINUE
C
C
      IF (NRES.EQ.0) THEN
        WRITE (6,FMT=6002) SEQBEG
 6002   FORMAT (/' *** Residue ',A,' not found in coordinate file.')
C
C            ******************************
        CALL CCPERR(1, 'RESIDUE NOT FOUND')
C            ******************************
C
      ELSE IF (SEQEND.NE.'      ' .AND. OLDSEQ.NE.SEQEND) THEN
        WRITE (6,FMT=6004) SEQEND,NRES,SEQBEG
 6004   FORMAT (/' *** Residue ',A,' not found in coordinate file.',
     +         /' Program will use the ',I4,' residues found in file a',
     +         'fter residue',A)
      END IF
C
C
      RETURN
      END
C
C
C
C      ===========================
      SUBROUTINE READXYZ2(IXYZIN2)
C      ===========================
C
C
C  Open and read in the chain coords from the
C  Brookhaven format file.
C
C     .. Parameters ..
      INTEGER MAXATM
      PARAMETER (MAXATM=10000)
C     ..
C     .. Arguments ..
      INTEGER IXYZIN2
C     ..
C     .. Scalars in Common ..
      REAL BMAXX,X_SCALE,Y_SCALE
      INTEGER NRES1
      LOGICAL CROSSES,MCCB,NFIL,PLOTX,TEMPMC,TEMPSC
      CHARACTER SEQBEG*6,SEQBEG1*6,SEQEND*6,SEQEND1*6,TITLE*80
C     ..
C     .. Arrays in Common ..
      REAL SUMB1
      INTEGER JRES1,NATM1
      CHARACTER RESTYP1*3,SEQID1*6
C     ..
C     .. Local Scalars ..
      REAL B,OCC,X,Y,Z
      INTEGER I,IA,IRESN,ISER,J
      CHARACTER CH*1,RESNAM*3,ATNAM*4,OLDSEQ*6,SEQ*6,LINE*6,ALTCOD*1,
     +          INSCOD*1,SEGID*4,ID*4,RESNO*5,CHNAM*1
C     ..
C     .. Local Arrays ..
      REAL U(6)
      CHARACTER ATMNM(14)*4
C     ..
C     .. External Routines ..
      EXTERNAL CCPERR,XYZADVANCE,XYZATOM,XYZCOORD
C     ..
C     .. Common blocks ..
      COMMON /CCOORD1/RESTYP1(MAXATM),SEQID1(MAXATM)
      COMMON /CDEF/TITLE,SEQBEG,SEQEND,SEQBEG1,SEQEND1
      COMMON /COORD1/SUMB1(2,MAXATM),NATM1(2,MAXATM),JRES1(MAXATM),NRES1
      COMMON /DEF/MCCB,TEMPMC,TEMPSC,PLOTX,X_SCALE,Y_SCALE,CROSSES,
     +       BMAXX,NFIL
C     ..
C     .. Save statement ..
      SAVE
C     ..
C     .. Data statements ..
C
C
      DATA ATMNM/'N   ','CA  ','C   ','CB  ','O   ','CG  ','CG1 ',
     +     'OG  ','OG1 ','CD  ','CD1 ','ND1 ','OD1 ','SD  '/
C     ..
C
C
C  Zero arrays
C
      OLDSEQ = ' '
C
C
      DO 20 I = 1,MAXATM
        DO 10 J = 1,2
          SUMB1(J,I) = 0.0
          NATM1(J,I) = 0
   10   CONTINUE
   20 CONTINUE
C
C----   Counter for number of residues in range
C
      NRES1 = 0
C
   30 CALL XYZADVANCE(IXYZIN2,0,0,*130,*130)
      CALL XYZCOORD(IXYZIN2,'O','U',X,Y,Z,OCC,B,U)
      IF (U(2).NE.0.0 .OR. U(3).NE.0.0) THEN
        IF (X.EQ.0.0 .AND. Y.EQ.0.0 .AND. Z.EQ.0.0) GOTO 30
      ENDIF
      CALL XYZATOM(IXYZIN2,ISER,ATNAM,RESNAM,CHNAM,IRESN,RESNO,
     +             INSCOD,ALTCOD,SEGID,IZ,ID)
C
C----  Compress Chain ID and sequence number
C
      LINE = CHNAM//RESNO
      SEQ = ' '
      J = 0
C
C
      DO 40 I = 1,6
        CH = LINE(I:I)
        IF (CH.NE.' ') THEN
          J = J + 1
          SEQ(J:J) = CH
        END IF
   40 CONTINUE
C
C
      IF (SEQBEG1.NE.'      ' .AND. SEQ.NE.SEQBEG1 .AND.
     +    NRES1.EQ.0) GO TO 30
C
C----  Skip atom if zero occupacy
C
      IF (OCC.EQ.0.0) GO TO 30
C
      IF (SEQ.NE.OLDSEQ .OR. NRES1.EQ.0) THEN
C
C----  A new residue
C
        IF (SEQEND1.NE.'      ' .AND. OLDSEQ.EQ.SEQEND1) RETURN
        NRES1 = NRES1 + 1
        RESTYP1(NRES1) = RESNAM
        SEQID1(NRES1) = SEQ
        OLDSEQ = SEQ
        JRES1(NRES1) = IRESN
      END IF
C
C----   Loop over possible atom names
C
      DO 50 I = 1,14
        IA = I
        IF (ATNAM.EQ.ATMNM(I)) GO TO 60
   50 CONTINUE
C
C
      IA = 15
   60 CONTINUE
C
C
      GO TO (70,70,70,80,90,100,100,100,100,
     +       110,110,110,110,110,120) IA
C
C----  N, CA, C
C
   70 CONTINUE
      NATM1(1,NRES1) = NATM1(1,NRES1) + 1
      SUMB1(1,NRES1) = SUMB1(1,NRES1) + B
      GO TO 30
C
C----  CB
C
   80 CONTINUE
      IF (MCCB) THEN
        NATM1(1,NRES1) = NATM1(1,NRES1) + 1
        SUMB1(1,NRES1) = SUMB1(1,NRES1) + B
      ELSE
        NATM1(2,NRES1) = NATM1(2,NRES1) + 1
        SUMB1(2,NRES1) = SUMB1(2,NRES1) + B
      END IF
      GO TO 30
C
C----  O
C
   90 CONTINUE
      NATM1(1,NRES1) = NATM1(1,NRES1) + 1
      SUMB1(1,NRES1) = SUMB1(1,NRES1) + B
      GO TO 30
C
C----  Gamma atom
C
  100 CONTINUE
      NATM1(2,NRES1) = NATM1(2,NRES1) + 1
      SUMB1(2,NRES1) = SUMB1(2,NRES1) + B
      GO TO 30
C
C----  Delta atom
C
  110 CONTINUE
      NATM1(2,NRES1) = NATM1(2,NRES1) + 1
      SUMB1(2,NRES1) = SUMB1(2,NRES1) + B
      GO TO 30
C
C----  Any other atom
C
  120 CONTINUE
      NATM1(2,NRES1) = NATM1(2,NRES1) + 1
      SUMB1(2,NRES1) = SUMB1(2,NRES1) + B
      GO TO 30
C
C
  130 CONTINUE
      IF (NRES1.EQ.0) THEN
        WRITE (6,FMT=6002) SEQBEG1
 6002   FORMAT (/' *** Residue ',A,' not found in coordinate file.')
C
C            ******************************
        CALL CCPERR(1,' RESIDUE NOT FOUND')
C            ******************************
C
      ELSE IF (SEQEND1.NE.'      ' .AND. OLDSEQ.NE.SEQEND1) THEN
        WRITE (6,FMT=6004) SEQEND1,NRES1,SEQBEG1
 6004   FORMAT (/' *** Residue ',A,' not found in coordinate file.',
     +         /' Program will use the ',I4,' residues found in file a',
     +         'fter residue',A)
      END IF
C
      RETURN
      END
C
C
C      ==================
      SUBROUTINE READDAT
C      ==================
C
C  Allow default values to be reset
C
C
C
C
C
C     .. Parameters ..
      INTEGER NPARM
      PARAMETER (NPARM=200)
C     ..
C     .. Scalars in Common ..
      REAL BMAXX,X_SCALE,Y_SCALE
      LOGICAL CROSSES,MCCB,NFIL,PLOTX,TEMPMC,TEMPSC
      CHARACTER SEQBEG*6,SEQBEG1*6,SEQEND*6,SEQEND1*6,TITLE*80
C     ..
C     .. Local Scalars ..
      INTEGER NTOK
      LOGICAL EOFDAT
      CHARACTER KEY*4,LINE*400
C     ..
C     .. Local Arrays ..
      REAL FVALUE(NPARM)
      INTEGER IBEG(NPARM),IDEC(NPARM),IEND(NPARM),ITYP(NPARM)
      CHARACTER CVALUE(NPARM)*4
C     ..
C     .. External Subroutines ..
      EXTERNAL PARSER
C     ..
C     .. Common blocks ..
      COMMON /CDEF/TITLE,SEQBEG,SEQEND,SEQBEG1,SEQEND1
      COMMON /DEF/MCCB,TEMPMC,TEMPSC,PLOTX,X_SCALE,Y_SCALE,CROSSES,
     +       BMAXX,NFIL
C     ..
C     .. Save statement ..
      SAVE
C     ..
C
C
      TITLE = ' '
   10 CONTINUE
      LINE = ' '
      NTOK = NPARM
      KEY = ' '
C
C          ***********************************************************
      CALL PARSER(KEY,LINE,IBEG,IEND,ITYP,FVALUE,CVALUE,IDEC,NTOK,
     +            EOFDAT,.TRUE.)
C          ***********************************************************
C
C  End of file?
C
      IF (EOFDAT) THEN
        RETURN
      END IF
C
C  TITLe
C
      IF (KEY.EQ.'TITL') THEN
        TITLE = LINE(IBEG(2) :IEND(NTOK))
C
C PLTY
C
      ELSE IF (KEY.EQ.'PLTY') THEN
        PLOTX = .FALSE.
C
C CROSSES
C
      ELSE IF (KEY.EQ.'CROS') THEN
        CROSSES = .TRUE.
C
C COMP
C
      ELSE IF (KEY.EQ.'COMP') THEN
        NFIL = .TRUE.
C
C  MAIN
C
      ELSE IF (KEY.EQ.'MAIN') THEN
        TEMPMC = .TRUE.
        TEMPSC = .FALSE.
C
C  SIDE
C
      ELSE IF (KEY.EQ.'SIDE') THEN
        TEMPMC = .FALSE.
        TEMPSC = .TRUE.
C
C  XSCALE
C
      ELSE IF (KEY.EQ.'XSCA') THEN
        X_SCALE = FVALUE(2)
C
C  YSCALE
C
      ELSE IF (KEY.EQ.'YSCA') THEN
        Y_SCALE = FVALUE(2)
C
C  BMAX
C
      ELSE IF (KEY.EQ.'BMAX') THEN
        BMAXX = FVALUE(2)
C
C  RESIdue
C
      ELSE IF (KEY.EQ.'RES1') THEN
        SEQBEG = LINE(IBEG(2) :IEND(2))
        SEQEND = LINE(IBEG(3) :IEND(3))
C
      ELSE IF (KEY.EQ.'RES2') THEN
        SEQBEG1 = LINE(IBEG(2) :IEND(2))
        SEQEND1 = LINE(IBEG(3) :IEND(3))
C
C  CBMAin
C
      ELSE IF (KEY.EQ.'CBMA') THEN
        MCCB = .TRUE.
C
C  CBSIde
C
      ELSE IF (KEY.EQ.'CBSI') THEN
        MCCB = .FALSE.
C
C  ??????
C
      ELSE
        WRITE (6,FMT=6000)
 6000   FORMAT (' ERROR - LINE IGNORED ')
      END IF
C
      GO TO 10
C
      END
C
C
C
C      ================
      SUBROUTINE PLOTB
C      ================
C
C
C
C----  Plot B factors along the chain
C
C
C     .. Parameters ..
      INTEGER MAXATM
      PARAMETER (MAXATM=10000)
C     ..
C     .. Scalars in Common ..
      REAL BMAXX,X_SCALE,Y_SCALE
      INTEGER NRES
      LOGICAL CROSSES,MCCB,NFIL,PLOTX,TEMPMC,TEMPSC
      CHARACTER SEQBEG*6,SEQBEG1*6,SEQEND*6,SEQEND1*6,TITLE*80
C     ..
C     .. Arrays in Common ..
      REAL SUMB
      INTEGER JRES,NATM
      CHARACTER RESTYP*3,SEQID*6
C     ..
C     .. Local Scalars ..
      REAL BMAX,BMAX1,BMAXT,BT,CSIZE,DBMULT,DD,DOTSMM,HCHARB,HSYMB,
     +     PAPLEN,PAPWID,PI,PI2,RDELTAY,TSIZE,TSTEP,X0,XB,XT,XX,XYZ_TIC,
     +     Y0,YB,YT,YY
      INTEGER I,JDO,JL,KBSTEP,KCOUNT,KRSTEP,LASTI,MIXCLR,NAMRB,NFONT,
     +        NLINES,NRESL,NTHICK
      CHARACTER CBWORK*4,LABRES*6
C     ..
C     .. Local Arrays ..
      REAL BOX_X(5),BOX_Y(5)
      CHARACTER RESLAB(15)*6
C     ..
C     .. External Subroutines ..
      EXTERNAL CCPERR,GSANCU,GSBSIZ,GSCENC,GSCETX,GSCOLR,GSCSPU,GSDTRN,
     +         GSDWTO,GSFONT,GSINIT,GSLNWT,GSMIXC,GSMVTO,GSORGD,GSPICT,
     +         GSSCLC,GSUROT,PTHICK
C     ..
C     .. Intrinsic Functions ..
      INTRINSIC ATAN2,MAX,MOD,NINT,REAL
C     ..
C     .. Common blocks ..
      COMMON /CCOORD/RESTYP(MAXATM),SEQID(MAXATM)
      COMMON /CDEF/TITLE,SEQBEG,SEQEND,SEQBEG1,SEQEND1
      COMMON /COORD/SUMB(2,MAXATM),NATM(2,MAXATM),JRES(MAXATM),NRES
      COMMON /DEF/MCCB,TEMPMC,TEMPSC,PLOTX,X_SCALE,Y_SCALE,CROSSES,
     +       BMAXX,NFIL
C     ..
C     .. Save statement ..
      SAVE
C     ..
C     .. Data statements ..
C
      DATA BOX_X/20.0,270.0,270.0,20.0,20.0/
      DATA BOX_Y/10.0,10.0,140.0,140.0,10.0/
C     ..
C
C
C
      MIXCLR = 1
      PI = ATAN2(1.0,1.0)*4.0
      PI2 = PI/2.0
      PAPWID = 328.0*X_SCALE
      PAPLEN = 508.0*Y_SCALE
      NFONT = 1
      DOTSMM = 10.0
      NTHICK = 1
C
C----  Centered symbol height ('mms) B-Plot
C
      HSYMB = 1.5
C
C----  Character height (mms) B-Plot
C
      HCHARB = 3.5
      CALL GSINIT('PLOT')
      CALL GSMIXC(MIXCLR)
      CALL GSBSIZ((PAPWID+1.0), (PAPLEN+1.0))
      CALL GSDTRN(DOTSMM,DOTSMM)
      CALL GSPICT
      CALL GSFONT(NFONT)
C
C---- Centred characters with uniform spacing
C
      CALL GSCENC(1)
      CALL GSCSPU(1)
C
C---- Plot X
C
      IF (PLOTX) THEN
        CALL GSORGD(0.0,0.0)
        CALL GSUROT(0.0,PI2)
      ELSE
C
C---- Plot Y
C
        CALL GSORGD(PAPWID,0.0)
        CALL GSUROT(PI2,PI)
      END IF
C
C
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
      CALL GSLNWT(NTHICK)
      CALL GSCOLR(1)
C
C---- Draw Box
C
      CALL GSMVTO(BOX_X(1)*X_SCALE,BOX_Y(1)*Y_SCALE)
C
C
      DO 10 JDO = 2,5
        CALL GSDWTO(BOX_X(JDO)*X_SCALE,BOX_Y(JDO)*Y_SCALE)
   10 CONTINUE
C
C---- Draw zero -line
C
      CALL GSMVTO(16.0*X_SCALE,75.0*Y_SCALE)
      CALL GSDWTO(20.0*X_SCALE,75.0*Y_SCALE)
      CALL GSMVTO(16.0*X_SCALE,15.0*Y_SCALE)
      CALL GSDWTO(270.0*X_SCALE,15.0*Y_SCALE)
C
C---- Title
C
      IF (TITLE .NE. ' ') THEN
        CALL GSLNWT(2)
        CALL GSCOLR(5)
        TSIZE = HCHARB*1.60*X_SCALE
        CALL GSSCLC(TSIZE,TSIZE)
        CALL GSMVTO(143.0*X_SCALE,145.0*Y_SCALE)
        CALL GSANCU(143.0*X_SCALE,145.0*Y_SCALE)
        CALL GSCETX(TITLE,2)
      ENDIF
C
C----  Find max B
C
      BMAX1 = -999.0
      DO 20 I = 1,NRES
        IF (TEMPMC) BMAX = MAX(BMAX,SUMB(1,I))
        IF (TEMPSC) BMAX = MAX(BMAX,SUMB(2,I))
   20 CONTINUE
C
C
      NFONT = 1
      NTHICK = 1
      CALL GSLNWT(NTHICK)
      CALL GSCOLR(1)
C
C
C
      CSIZE = 2.75*X_SCALE
      CALL GSMVTO(16.0*X_SCALE,75.0*Y_SCALE)
      CALL GSDWTO(20.0*X_SCALE,75.0*Y_SCALE)
      CALL GSMVTO(16.0*X_SCALE,15.0*Y_SCALE)
      CALL GSDWTO(270.0*X_SCALE,15.0*Y_SCALE)
C
C---- first
C
      RDELTAY = 240.0/ (NRES-1)
C
C
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
      LABRES = SEQID(1)
      CALL GSMVTO(25.0*X_SCALE,7.0*Y_SCALE)
      CALL GSDWTO(25.0*X_SCALE,10.0*Y_SCALE)
      CALL GSMVTO(23.0*X_SCALE,2.0*Y_SCALE)
      CALL GSANCU(23.0*X_SCALE,2.0*Y_SCALE)
      CALL GSCETX(LABRES,2)
C
C---- loop res labels
C
      NRESL = JRES(NRES) - JRES(1) + 1
      KRSTEP = NRESL/12
      KCOUNT = 1
C
C
      DO 30 JDO = KRSTEP + 1,NRES,KRSTEP
        RESLAB(KCOUNT) = SEQID(JDO)
        KCOUNT = KCOUNT + 1
        LASTI = JRES(JDO)
   30 CONTINUE
C
C---- zero
C
      CALL GSMVTO(13.0*X_SCALE,15.0*Y_SCALE)
      CALL GSANCU(13.0*X_SCALE,15.0*Y_SCALE)
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
      CALL GSCETX('  0 ',3)
C
C----
C
      IF (BMAXX.NE.-1.0) THEN
        IF (BMAXX.LT.BMAX) THEN
          WRITE (6,FMT=*) ' BMAXX=',BMAXX,' is smaller then the ',
     +      ' calculated value for this chain ',BMAX
          WRITE (6,FMT=*) ' Calculated value will be used'
        ELSE
          BMAX = BMAXX
        END IF
      END IF
      BT = MOD(BMAX,10.0)
      BMAXT = BMAX + BT + 0.51
      NAMRB = NINT(BMAXT/10.0)*10
      DBMULT = 120.0/NAMRB
      KBSTEP = 5
C
C
      DO 50 JDO = KBSTEP,NAMRB,KBSTEP
        CBWORK = ' '
        IF (JDO.LE.9) THEN
          WRITE (CBWORK,FMT=6000) JDO
 6000     FORMAT ('  ',I1,' ')
          GO TO 40
        ELSE IF (JDO.LE.99) THEN
          WRITE (CBWORK,FMT=6002) JDO
 6002     FORMAT (' ',I2,' ')
          GO TO 40
        ELSE IF (JDO.LE.999) THEN
          WRITE (CBWORK,FMT=6003) JDO
 6003     FORMAT (I3,' ')
          GO TO 40
        ELSE
          CALL CCPERR(1,' B values too large to plot'//
     +                ' or supplied BMAX too big')
        END IF
   40   CONTINUE
C
C
        XYZ_TIC = (DBMULT*JDO) + 15.0
        CALL GSMVTO(13.0*X_SCALE,XYZ_TIC*Y_SCALE)
        CALL GSANCU(13.0*X_SCALE,XYZ_TIC*Y_SCALE)
        CALL GSCETX(CBWORK,3)
        CALL GSMVTO(16.0*X_SCALE,XYZ_TIC*Y_SCALE)
        CALL GSDWTO(20.0*X_SCALE,XYZ_TIC*Y_SCALE)
   50 CONTINUE
C
C
      CALL GSLNWT(NTHICK)
      CALL GSCOLR(2)
C
C---- Side chain
C
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
C
C
      DD = HSYMB/2.0
C
C
      DO 80 JDO = 1,NRES
        XX = ((JDO-1)*RDELTAY+25.0)*X_SCALE
        IF (SUMB(2,JDO).EQ.-999.0) GO TO 60
        CALL GSLNWT(NTHICK)
        CALL GSCOLR(2)
        CALL GSMVTO(XX,15.0*Y_SCALE)
        YY = (SUMB(2,JDO)*DBMULT+15.0)*Y_SCALE
C
C
        IF (TEMPSC) THEN
C
C
          IF (CROSSES) THEN
            XB = XX
            YB = YY
            CALL GSMVTO((XB-DD),YB)
            CALL GSDWTO((XB+DD),YB)
            CALL GSMVTO(XB, (YB-DD))
            CALL GSDWTO(XB, (YB+DD))
          ELSE
            CALL GSDWTO(XX,YY)
          END IF
C
C
        END IF
C
   60   CONTINUE
C
        DO 70 JL = 1,KCOUNT
          IF (SEQID(JDO).EQ.RESLAB(JL)) THEN
            CALL GSLNWT(NTHICK)
            CALL GSCOLR(1)
            XYZ_TIC = XX - 2.0*X_SCALE
            CALL GSMVTO(XYZ_TIC,2.0*Y_SCALE)
            CALL GSANCU(XYZ_TIC,2.0*Y_SCALE)
            CALL GSCETX(RESLAB(JL),2)
            XYZ_TIC = XX
            CALL GSMVTO(XYZ_TIC,7.0*Y_SCALE)
            CALL GSDWTO(XYZ_TIC,10.0*Y_SCALE)
          END IF
   70   CONTINUE
   80 CONTINUE
C
C
      IF (REAL(NRES-LASTI).GE.REAL(2*KRSTEP/3)) THEN
        LABRES = SEQID(NRES)
        CALL GSLNWT(NTHICK)
        CALL GSCOLR(1)
        CALL GSMVTO(265.0*X_SCALE,7.0*Y_SCALE)
        CALL GSDWTO(265.0*X_SCALE,10.0*Y_SCALE)
        CALL GSMVTO(263.0*X_SCALE,2.0*Y_SCALE)
        CALL GSANCU(263.0*X_SCALE,2.0*Y_SCALE)
        CSIZE = HCHARB*X_SCALE
        CALL GSSCLC(CSIZE,CSIZE)
        CALL GSCETX(LABRES,2)
      END IF
C
C---- Main chain
C
      IF (.NOT.TEMPMC) RETURN
C
C
      CALL GSLNWT(3)
      CALL GSCOLR(4)
C
C
      NLINES = 10
      TSTEP = 0.075
      Y0 = ((SUMB(1,1)*DBMULT+15.0)*Y_SCALE)
      X0 = (25.0*X_SCALE)
C
C
      DO 90 JDO = 2,NRES
        IF (SUMB(1,JDO).EQ.-999.0) GO TO 90
        XX = (((JDO-1)*RDELTAY+25.0)*X_SCALE)
        YY = ((SUMB(1,JDO)*DBMULT+15.0)*Y_SCALE)
        XT = XX
        YT = YY
        CALL PTHICK(X0,Y0,XX,YY,TSTEP,NLINES)
        X0 = XT
        Y0 = YT
   90 CONTINUE
C
C
      RETURN
      END
C
C
C
C      =================
      SUBROUTINE PLOTB1
C      =================
C
C
C
C----  Plot B factors of two different chains
C
C
C     .. Parameters ..
      INTEGER MAXATM
      PARAMETER (MAXATM=10000)
C     ..
C     .. Scalars in Common ..
      REAL BMAXX,X_SCALE,Y_SCALE
      INTEGER NRES,NRES1
      LOGICAL CROSSES,MCCB,NFIL,PLOTX,TEMPMC,TEMPSC
      CHARACTER SEQBEG*6,SEQBEG1*6,SEQEND*6,SEQEND1*6,TITLE*80
C     ..
C     .. Arrays in Common ..
      REAL SUMB,SUMB1
      INTEGER JRES,JRES1,NATM,NATM1
      CHARACTER RESTYP*3,RESTYP1*3,SEQID*6,SEQID1*6
C     ..
C     .. Local Scalars ..
      REAL BMAX,BMAX1,BMAXT,BT,CSIZE,DBMULT,DD,DOTSMM,HCHARB,HSYMB,
     +     PAPLEN,PAPWID,PI,PI2,RDELTAY,TSIZE,TSTEP,X0,XT,XX,XYZ_TIC,Y0,
     +     YT,YY
      INTEGER I,II,JDO,JL,KBSTEP,KCOUNT,KRSTEP,LASTI,MIXCLR,NAMRB,NFONT,
     +        NLINES,NRESL,NTHICK
      CHARACTER CBWORK*4,LABRES*6
C     ..
C     .. Local Arrays ..
      REAL BOX_X(5),BOX_Y(5)
      CHARACTER RESLAB(15)*6
C     ..
C     .. External Subroutines ..
      EXTERNAL CCPERR,GSANCU,GSBSIZ,GSCENC,GSCETX,GSCOLR,GSCSPU,GSDTRN,
     +         GSDWTO,GSFONT,GSINIT,GSLNWT,GSMIXC,GSMVTO,GSORGD,GSPICT,
     +         GSSCLC,GSUROT,PTHICK
C     ..
C     .. Intrinsic Functions ..
      INTRINSIC ATAN2,MAX,MOD,NINT,REAL
C     ..
C     .. Common blocks ..
      COMMON /CCOORD/RESTYP(MAXATM),SEQID(MAXATM)
      COMMON /CCOORD1/RESTYP1(MAXATM),SEQID1(MAXATM)
      COMMON /CDEF/TITLE,SEQBEG,SEQEND,SEQBEG1,SEQEND1
      COMMON /COORD/SUMB(2,MAXATM),NATM(2,MAXATM),JRES(MAXATM),NRES
      COMMON /COORD1/SUMB1(2,MAXATM),NATM1(2,MAXATM),JRES1(MAXATM),NRES1
      COMMON /DEF/MCCB,TEMPMC,TEMPSC,PLOTX,X_SCALE,Y_SCALE,CROSSES,
     +       BMAXX,NFIL
C     ..
C     .. Save statement ..
      SAVE
C     ..
C     .. Data statements ..
C
      DATA BOX_X/20.0,270.0,270.0,20.0,20.0/
      DATA BOX_Y/10.0,10.0,140.0,140.0,10.0/
C     ..
C
C
C
      MIXCLR = 1
      PI = ATAN2(1.0,1.0)*4.0
      PI2 = PI/2.0
      PAPWID = 328.0*X_SCALE
      PAPLEN = 508.0*Y_SCALE
      NFONT = 1
      DOTSMM = 10.0
      NTHICK = 1
C
C----  Centered symbol height ('mms) B-Plot
C
      HSYMB = 1.5
C
C----  Character height (mms) B-Plot
C
      HCHARB = 3.5
      CALL GSINIT('PLOT')
      CALL GSMIXC(MIXCLR)
      CALL GSBSIZ((PAPWID+1.0), (PAPLEN+1.0))
      CALL GSDTRN(DOTSMM,DOTSMM)
      CALL GSPICT
      CALL GSFONT(NFONT)
C
C---- Centred characters with uniform spacing
C
      CALL GSCENC(1)
      CALL GSCSPU(1)
C
C---- Plot X
C
      IF (PLOTX) THEN
        CALL GSORGD(0.0,0.0)
        CALL GSUROT(0.0,PI2)
      ELSE
C
C---- Plot Y
C
        CALL GSORGD(PAPWID,0.0)
        CALL GSUROT(PI2,PI)
      END IF
C
C
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
      CALL GSLNWT(NTHICK)
      CALL GSCOLR(1)
C
C---- Draw Box
C
      CALL GSMVTO(BOX_X(1)*X_SCALE,BOX_Y(1)*Y_SCALE)
C
C
      DO 10 JDO = 2,5
        CALL GSDWTO(BOX_X(JDO)*X_SCALE,BOX_Y(JDO)*Y_SCALE)
   10 CONTINUE
C
C---- Draw zero -line
C
      CALL GSMVTO(16.0*X_SCALE,75.0*Y_SCALE)
      CALL GSDWTO(20.0*X_SCALE,75.0*Y_SCALE)
      CALL GSMVTO(16.0*X_SCALE,15.0*Y_SCALE)
      CALL GSDWTO(270.0*X_SCALE,15.0*Y_SCALE)
C
C---- Title
C
      CALL GSLNWT(2)
      CALL GSCOLR(5)
      TSIZE = HCHARB*1.60*X_SCALE
      CALL GSSCLC(TSIZE,TSIZE)
      CALL GSMVTO(143.0*X_SCALE,145.0*Y_SCALE)
      CALL GSANCU(143.0*X_SCALE,145.0*Y_SCALE)
      CALL GSCETX(TITLE,2)
C
C----  Find max B
C
      BMAX1 = -999.0
      DO 20 I = 1,NRES
        IF (TEMPMC) BMAX = MAX(BMAX,SUMB(1,I))
        IF (TEMPSC) BMAX = MAX(BMAX,SUMB(2,I))
        IF (TEMPMC) BMAX = MAX(BMAX,SUMB1(1,I))
        IF (TEMPSC) BMAX = MAX(BMAX,SUMB1(2,I))
   20 CONTINUE
C
C
      NFONT = 1
      NTHICK = 1
      CALL GSLNWT(NTHICK)
      CALL GSCOLR(1)
C
C
C
      CSIZE = 2.75*X_SCALE
      CALL GSMVTO(16.0*X_SCALE,75.0*Y_SCALE)
      CALL GSDWTO(20.0*X_SCALE,75.0*Y_SCALE)
      CALL GSMVTO(16.0*X_SCALE,15.0*Y_SCALE)
      CALL GSDWTO(270.0*X_SCALE,15.0*Y_SCALE)
C
C---- first
C
      RDELTAY = 240.0/ (NRES-1)
C
C
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
      LABRES = SEQID(1)
      CALL GSMVTO(25.0*X_SCALE,7.0*Y_SCALE)
      CALL GSDWTO(25.0*X_SCALE,10.0*Y_SCALE)
      CALL GSMVTO(23.0*X_SCALE,2.0*Y_SCALE)
      CALL GSANCU(23.0*X_SCALE,2.0*Y_SCALE)
      CALL GSCETX(LABRES,2)
C
C---- loop res labels
C
      NRESL = JRES(NRES) - JRES(1) + 1
      KRSTEP = NRESL/12
      KCOUNT = 1
C
C
      DO 30 JDO = KRSTEP + 1,NRES,KRSTEP
        RESLAB(KCOUNT) = SEQID(JDO)
        KCOUNT = KCOUNT + 1
        LASTI = JRES(JDO)
   30 CONTINUE
C
C---- zero
C
      CALL GSMVTO(13.0*X_SCALE,15.0*Y_SCALE)
      CALL GSANCU(13.0*X_SCALE,15.0*Y_SCALE)
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
      CALL GSCETX('  0 ',3)
C
C----
C
      IF (BMAXX.NE.-1.0) THEN
        IF (BMAXX.LT.BMAX) THEN
          WRITE (6,FMT=*) ' BMAXX=',BMAXX,' is smaller then the ',
     +      ' calculated value for this chain ',BMAX
          WRITE (6,FMT=*) ' Calculated value will be used'
        ELSE
          BMAX = BMAXX
        END IF
      END IF
      BT = MOD(BMAX,10.0)
      BMAXT = BMAX + BT + 0.51
      NAMRB = NINT(BMAXT/10.0)*10
      DBMULT = 120.0/NAMRB
      KBSTEP = 5
C
C
      DO 50 JDO = KBSTEP,NAMRB,KBSTEP
        CBWORK = ' '
        IF (JDO.LE.9) THEN
          WRITE (CBWORK,FMT=6000) JDO
 6000     FORMAT ('  ',I1,' ')
          GO TO 40
        ELSE IF (JDO.LE.99) THEN
          WRITE (CBWORK,FMT=6002) JDO
 6002     FORMAT (' ',I2,' ')
          GO TO 40
        ELSE IF (JDO.LE.999) THEN
          WRITE (CBWORK,FMT=6003) JDO
 6003     FORMAT (I3,' ')
          GO TO 40
        ELSE
          CALL CCPERR(1,' B values too large to plot'//
     +                ' or supplied BMAX too big')
        END IF
   40   CONTINUE
C
C
        XYZ_TIC = (DBMULT*JDO) + 15.0
        CALL GSMVTO(13.0*X_SCALE,XYZ_TIC*Y_SCALE)
        CALL GSANCU(13.0*X_SCALE,XYZ_TIC*Y_SCALE)
        CALL GSCETX(CBWORK,3)
        CALL GSMVTO(16.0*X_SCALE,XYZ_TIC*Y_SCALE)
        CALL GSDWTO(20.0*X_SCALE,XYZ_TIC*Y_SCALE)
   50 CONTINUE
C
C
      CALL GSLNWT(NTHICK)
      CALL GSCOLR(2)
C
C plot first chain
C
C
      CSIZE = HCHARB*X_SCALE
      CALL GSSCLC(CSIZE,CSIZE)
C
C
      DD = HSYMB/2.0
C
C
      DO 80 JDO = 1,NRES
        XX = ((JDO-1)*RDELTAY+25.0)*X_SCALE
        IF (SUMB(2,JDO).EQ.-999.0) GO TO 60
        CALL GSLNWT(NTHICK)
        CALL GSCOLR(2)
        CALL GSMVTO(XX,15.0*Y_SCALE)
        YY = (SUMB(2,JDO)*DBMULT+15.0)*Y_SCALE
C
C
   60   CONTINUE
C
        DO 70 JL = 1,KCOUNT
          IF (SEQID(JDO).EQ.RESLAB(JL)) THEN
            CALL GSLNWT(NTHICK)
            CALL GSCOLR(1)
            XYZ_TIC = XX - 2.0*X_SCALE
            CALL GSMVTO(XYZ_TIC,2.0*Y_SCALE)
            CALL GSANCU(XYZ_TIC,2.0*Y_SCALE)
            CALL GSCETX(RESLAB(JL),2)
            XYZ_TIC = XX
            CALL GSMVTO(XYZ_TIC,7.0*Y_SCALE)
            CALL GSDWTO(XYZ_TIC,10.0*Y_SCALE)
          END IF
   70   CONTINUE
   80 CONTINUE
C
C
      IF (REAL(NRES-LASTI).GE.REAL(2*KRSTEP/3)) THEN
        LABRES = SEQID(NRES)
        CALL GSLNWT(NTHICK)
        CALL GSCOLR(1)
        CALL GSMVTO(265.0*X_SCALE,7.0*Y_SCALE)
        CALL GSDWTO(265.0*X_SCALE,10.0*Y_SCALE)
        CALL GSMVTO(263.0*X_SCALE,2.0*Y_SCALE)
        CALL GSANCU(263.0*X_SCALE,2.0*Y_SCALE)
        CSIZE = HCHARB*X_SCALE
        CALL GSSCLC(CSIZE,CSIZE)
        CALL GSCETX(LABRES,2)
      END IF
C
C
C
C
      II = 1
      IF (TEMPMC) THEN
        II = 1
      ELSE
        IF (TEMPSC) II = 2
      END IF
C
      CALL GSLNWT(3)
      CALL GSCOLR(4)
C
C
      NLINES = 10
      TSTEP = 0.075
      Y0 = ((SUMB(1,1)*DBMULT+15.0)*Y_SCALE)
      X0 = (25.0*X_SCALE)
C
C
      DO 90 JDO = 2,NRES
        IF (SUMB(II,JDO).EQ.-999.0) GO TO 90
        XX = (((JDO-1)*RDELTAY+25.0)*X_SCALE)
        YY = ((SUMB(II,JDO)*DBMULT+15.0)*Y_SCALE)
        XT = XX
        YT = YY
        CALL PTHICK(X0,Y0,XX,YY,TSTEP,NLINES)
        X0 = XT
        Y0 = YT
   90 CONTINUE

      CALL GSLNWT(1)
      CALL GSCOLR(2)
C
C
      NLINES = 4
      TSTEP = 0.075
      Y0 = ((SUMB1(1,1)*DBMULT+15.0)*Y_SCALE)
      X0 = (25.0*X_SCALE)
C
C
      DO 100 JDO = 2,NRES
        IF (SUMB1(II,JDO).EQ.-999.0) GO TO 100
        XX = (((JDO-1)*RDELTAY+25.0)*X_SCALE)
        YY = ((SUMB1(II,JDO)*DBMULT+15.0)*Y_SCALE)
        XT = XX
        YT = YY
        CALL PTHICK(X0,Y0,XX,YY,TSTEP,NLINES)
        X0 = XT
        Y0 = YT
  100 CONTINUE
C
C
      RETURN
      END

C     ===========================================
      SUBROUTINE PTHICK(X0,Y0,X1,Y1,TSTEP,NLINES)
C     ===========================================
C
C Draw line from (X0,Y0) to (X1,Y1)
C
C Parameters to control line thickness as function of intensity
C    TSTEP intensity step for each increase in thickness
C    NLINES  maximum number of lines
C    TSTEP offset step in plotter units
C
C
C
C
C----  always draw central line
C
C     .. Scalar Arguments ..
      REAL TSTEP,X0,X1,Y0,Y1
      INTEGER NLINES
C     ..
C     .. Local Scalars ..
      REAL STEP,X,X2,XM,XT,Y,Y2,YM,YT
      INTEGER JDO,NOFF
      LOGICAL HORIZ
C     ..
C     .. External Subroutines ..
      EXTERNAL GSDWTO,GSMVTO
C     ..
C     .. Intrinsic Functions ..
      INTRINSIC ABS,MOD
C     ..
      CALL GSMVTO(X0,Y0)
      CALL GSDWTO(X1,Y1)
C
C---- set up current point
C
      XM = X0
      YM = Y0
      X = X1
      Y = Y1
C
C---- draw thickening lines
C     If line nearer horizontal, offsets will be on y and vv
C
      HORIZ = .FALSE.
C
C
      IF (ABS(X1-X0).GT.ABS(Y1-Y0)) HORIZ = .TRUE.
C
C
      DO 10 JDO = 2,NLINES
C
C----   Offset alternates between + & -, increasing in size
C
        NOFF = JDO/2
        IF (MOD(JDO,2).NE.0) NOFF = -NOFF
C
C----   Apply offsets
C
        STEP = NOFF*TSTEP
C
C
        IF (HORIZ) THEN
C
C---- . . to y
C
          XT = XM
          YT = YM + STEP
          X2 = X
          Y2 = Y + STEP
        ELSE
C
C----  . . to x
C
          XT = X0 + STEP
          YT = YM
          X2 = X + STEP
          Y2 = Y
        END IF
C
C----   Plot alternate lines backwards
C
        IF (NOFF.LT.0) THEN
          CALL GSMVTO(XT,YT)
          CALL GSDWTO(X2,Y2)
        ELSE
          CALL GSMVTO(X2,Y2)
          CALL GSDWTO(XT,YT)
        END IF
C
C
   10 CONTINUE
C
C----   Reset current point
C
      XM = X
      YM = Y
C
      RETURN
      END