ChangeLog 9


[15/07/99    HJB    documentation
        Add Dunix binaries. Thanks to David Atkinson

[06/07/99]    HJB    all
        Release 2.7.1

[05/07/99]    HJB    documentation
        Cut-off date for Release 2.7.1 documentation changes.

[22/06/99]    HJB    all source
        Cut-off date for Release 2.7.1 code changes.

[22/06/99]    HJB    command.c
        Save fact that a data file was loaded inline. Add
        processing for star command, all new options for
        bondmode [all | none | not bonded ]

[22/06/99]    HJB    infile.c
        Update DataFileFormat after autorecognition.

[22/06/99]    HJB    molecule.h
        Add MarkAtoms to hold new bondmode flags.

[22/06/99]    HJB    pixutils.c, render.c
        Add code for new star command.

[22/06/99]    HJB    script.c
        Add logic to write star command output. Report data
        loaded as CIF or as inline correctly. Warn users
        that inline data is not being written out. Check
        inversion of Y-axis on POVRAY3. Thanks to Curt
        Haltiwanger for suggesting marking non-bonded atoms
        on wireframe displays.

[22/06/99]    HJB    transfor.c
        Add code for new star command, new bondmode options.

[18/06/99]    HJB    pixutils.h, pixutils.c
        Change name of DisplayString to DisplayRasString to
        avoid a conflict with X libraries. Add FontWid array
        to hold character widths (FontSize for FS, FontSize/4
        +1 + maximum x position for PS). Add FontStroke logic to
        write cylinders instead of lines when FontStroke is not

[18/06/99]    HJB    render.c
        Change name of DisplayString to DisplayRasString to
        avoid a conflict with X libraries.

[18/06/99]    HJB    repres.c
        When FonstStroke is non-zero, don't offset character
        color by (ColourMask>>1), to allow room for color
        adjustments in cylinder drawing.

[18/06/99]    HJB    script.c
        Add logic to write PS flag for proportional spacing
        on set fontsize, and logic to write set fontstroke n.

[18/06/99]    HJB    tokens.c, tokens.h
        Add tokens for BlueTint (BlueTintTok), Brown (BrownTok),
        FontStroke (FontStrokeTok), FS (FSTok), Gold (GoldTok),
        Gray or Grey (GrayTok), GreenTint (GreenTintTok), HotPink
        (HotPinkTok), Pick as an alternative for Picking
        (PickingTok), Pink (PinkTok), PinkTint (PinktintTok),
        SeaGreen (SeaGreenTok), SkyBlue (SlyBlueTok),
        YellowTint (YellowTintTok)

[13/06/99]    HJB    command.c
        Change processing of load inline command to work from
the currently opened script, saving the file position.
Accept HEADER and DATA_... as commands in a script,
processing that line and all subsequent lines as a
data file, unless a prior load inline command was already

[12/06/99]    HJB    infile.c
        When processing a PDB file, test for DATA_... until
a non-comment, non-blank line is found. Revert
to CIF processing if DATA_... is found.

[11/06/99]    HJB    infile.c
        In PDB format input extract EXPDTA for Info.technique.
        In CIF format input accept _audit_block_code for the
        entry ID, _exptl.method, _diffrn_radiation.probe or
        _diffrn_radiation_probe for Info.technique. Preserve
        low order bits of coordinates in xtrl, yrtl, ztrl. On
        PDB output, report Info.technique in EXPDTA and reinsert
        low-order bits for coordinates.

[10/06/99]    HJB    abstree.c
        Add code to report coordinates for show selected cordinates

[10/06/99]    HJB    command.c
        Recognize new commands, picking coordinates,
show selected cordinates. Update default title produced
        by title command.

[10/06/99]    HJB    molecule.h
        Add new Info fields for date and technique. Extend
        identcode to 80 columns. Add CRD to Selection enum type.
        Add prototype for ReviseTitle.

[10/06/99]    HJB    render.h, render.c
        Add code to report coordinates for picking coordinates,
        define PickCoord symbol.

[10/06/99]    HJB    tokens.h, tokens.c
        Add code recognize COORD, COORDS, COORDINATE, COORDINATES for
        new CoordTok, DATA_... for CIFDataTok, HEADER for HeaderTok

[09/06/99]    HJB    molecule.c
        Put PDB entry ID and EXPDTA info into canvas title, report
        EXPDTA data from Info.technique on reading file.

[06/06/99]    HJB    infile.c
        Restore the origin on PDB and other outputs.

[06/06/99]    HJB    script.c
        Change script output to include centering and
        change various coordinate outputs to restore
        origins the z-axis orientation.

[06/06/99]    HJB    command.c
        Add command centre [CenX,CenY,CenZ] to center by offsets
        from centre of gravity.
[03/06/99]    HJB    render.c
        Remove call to TranslateToCentre, hold centering
        in CenX, CenY and CenZ, decoupled from dials,
        add RFRotate to ReDrawFlag on centering. Thanks to
        Bohdan Schneider for pointing out the problems with

[03/06/99]    HJB    transfor.c
        Remove TranslateToCentre, remove processing of CenX,
        CenY and CenZ from dial values, and put it into
        computation of ptr->x,y,z

[27/04/99]    HJB    README.html, Changelog.html, INSTALL.html, manual
        Add navigation links at top and bottom of each page.
        Add links for gzipped versions of raswin.hlp, rasmol.hlp.
        Thanks to E. Martz and Kjeld Olesen.

[27/04/99]    HJB    INSTALL.html, manual
        Replace empty copy of INSTALL.html in doc/, correct
        embedded html in manual. Thanks to Kurt Giles.

[22/04/99]    HJB
        Announce RasMol on,,

[11/04/99]    HJB    *.c, *.h
        Update all comment blocks for new version and date

[11/04/99]    HJB    abstree.h
        Realign Pred... to agree with ...Tok to correct
        misaligned introduced by HJB (not AM) during merge of 2.6x1
        into 2.7.0.

[11/04/99]    HJB    tokens.h
        Fix definition of IsPredTok

[09/04/99]    HJB    molecule,h
        Make residue identification case-insensitive.

[30/03/99]    HJB    all
        Cleanup and release of version 2.7.0

[23/03/99]    HJB    abstree.c
        Add code to select on alternate conformers. Increase
        accuracy of torsion angle calculation.

[23/03/99]    HJB    command.c, command.h
        Make InitHelpFile generally available, change to
        WriteString for reporting CisBondCutOff for use on mac,
        report models on show selected.

[23/03/99]    HJB    rasmol.c, raswin.c, rasmac.c
        Add suggestion for help notice to initial text lines.

[23/03/99]    HJB    script.c
        In order to support mac introduce WriteBuffer and
        change all fprintf(outFile, ... to WriteBuffer, provide
        code from fisipl for Ramachandran printer plot. Handle
        signs of torsion angles. Thanks to F. C. Bernstein.

[23/03/99]    HJB    tokens.h, tokens.c
        Add RamPrintTok, RPP, RDF, etc., hook POVRAY3 to the
        new POVray code.

[20/03/99]    HJB    *.h, *.c
        In general, the RasMol_2.6_CIF.2 version was used as a base
        and upgraded with the RasMol_2.6.4 changes. The exceptions
        are below

[20/03/99]    HJB    command.c
        Help file read with xfgets from 2.6_CIF.2 updated to allow
        for \r\n as well as \r and \n line termination, rather than
        system fgets call from 2.6.4

[20/03/99]    HJB    infile.c
        Cell parameters are read with the double routine ReadDecValue
        from 2.6_CIF.2, rather than ReadValue2 from 2.6.4

[15/2/98]    AM    abstree.c, abstree.h
        Add PredCisBond, DescribeObj, CalcPhiAngle, CalcPsiAngle,
        CalcOmegaAngle, shift torsion angle calculations 180

[15/2/98]    AM    command.c
        Add FindCisBonds, CisBondCutOff, show of selected chains,
        groups, atoms, show and write of phi-psi angles

[15/2/98]    AM    molecule.h, molecule.c
        Add CIS bond logic

[15/2/98]    AM    rasmol.h, rasmol.c
        Add USE_FD_SET_TYPE option

[15/2/98]    AM    script.h, script.c
        Add WritePhiPsiAngles, code for POV-Ray version 3

[15/2/98]    AM    tokens.h
        Add CisBondedTok, RamachanTok, CisAngleTok, PhiPsiTok,

[8/2/99]    RS    command.c, rasmol.c, scripts.c, rastxt.c, raswin.c
        Final fixup and release of version 2.6.4

[27/12/98]    RS    *.h, *.c
        Remove all non-ANSI-C prototypes and ensure use of ( void )
        for empty argument lists. Upgrade all procedure delcarations.
        Convert to use of MSWIN.

[27/12/98]    RS    abstree.c
        Redo torsion angel calculation.

[27/12/98]    RS    applemac.c
        Convert to Apple's new routine names

[27/12/98]    RS    cmndline.c, cmndline.h
        New routine for mouse, keyboard, dials

[27/12/98]    RS    command.c, command.h
        Move routines for mouse, keyboard, dials to cmndline.c.
        Redo ParseColour. Reorganize command parsing

[27/12/98]    RS    infile.c
        Change references to MMIO to MMIOLIB. Pass fp and buffer
        to FetchRecord as argument. Add ReadValue2, ProcessPDBBond,
        ProcessPDBUnitCell. Fix recognition of END. Use
        InvalidateCmndline and UnusedArgument. Write MODEL and
        ENDMDL records when appropriate
[27/12/98]    RS    molecule.c
        Reorganize FindResNo as a character-oriented search tree
        Add Cache.

[27/12/98]    RS    rasmac.c
        Convert to Apple's new routine names

[27/12/98]    RS    rastxt.c
        New text-only main program

[27/12/98]    RS    repres.c
        Add LabelTermnii

[27/12/98]    RS    tranfor.c
        Add TranslateToCentre

[27/12/98]    RS    transfor.h
        Reorganize the logic defining DefaultAmbient, making
        the default value 0.4 instead of 0.6, except for E&S, which
        is still .05.

[27/12/98]    RS    tokens.c
        New routine for character-oriented search tree for tokens.

[01/08/97]    RS    infile.c
        Decreased the maximum valid alpha carbon to alpha carbon
        distance to 4.2 Angstroms from 7.0 Angstroms. Thanks to
        Kostas Sfyrakis and Harren Jhoti.

[15/04/97]    RS    molecule.c repres.c
        Fixed a bizarre feature in the OpenVMS compiler that complained
        about "a=*b" as "=*" operator is an obsoltete form and may not
        be portable. Special thanks to Remington Stone.

[28/11/96]    RS    rasmol.h rasmol.c
        Several minor fixes to compile RasMol under VMS. Special
        thanks to Adam Ralph (and CCP4).