ChangeLog 5


[25/10/94]    RS    molecule.c molecule.h command.c abstree.h
        Once again improved the method rasmol uses to determine
        bonding by maintaining the covalent radius of every element.
        The "connect <boolean>" command has been implemented.

[24/10/94]    RS    rasmac.c molecule.c outfile.c script.c
        Associated a file creator, a file type and an icon with all
        of RasMac's output files; clicking on kinemage output starts
        Mage. Fixed compatability problem with metrowerks C compiler.

[24/10/94]    RS    raswin.c mswin31.c command.c transfor.c render.c
        Made several changes to RasMol to allow it to compile under
        Microsoft Windows. Added command line options to raswin.

[24/10/94]    RS    rasmac.c rasmac.rsrc
        Added the ability to detect a file's type information when
        using apple events. Also added handing of 'mMOL' signature
        used by MDL's MOL files. This allows Mol files and RasMol
        scripts to be treated sensibly when dragged & dropped.

[20/11/94]    RS    x11win.c
        Added an XQueryExtension test to OpenDials to avoid problems
        on servers that don't understand XInputExtension. Changed
        MITSHM to use XQueryExtension rather than the undocumented
        XShmQueryExtension call. Fixed MacX popup menu problem.

[20/11/94]    RS    transfor.c transfor.h command.c tokens.h
        Implemented the RasMol "colour dots potential command".

[19/10/94]    RS    rasmac.c rasmac.rsrc
        Implemented File Open, Save and Export Dialog boxes.

[18/10/94]    RS    x11win.c rasmol.c graphics.h command.c
        Finished completely rewritting the X User Interface to comply
        with the OSF Motif guidelines.

[14/10/94]    RS    abstree.c
        Added the american spellings of the elements ot RasMols'
        exception table; cesium, aluminum and sulfur.

[13/10/94]    RS    applemac.c rasmac.c
        Implemented RasMac's About and Fatal Error Message Dialog
        boxes. Also implemented "paste" into the terminal window.

[12/10/94]    RS    x11win.c
        Fixed a bug in RasMol caused by displaying a 32bit image
        on a machine with the opposite byte order, e.g. AXP & SGI.

[12/10/94]    RS    applemac.c
        Fixed bug in ClipboardImage and improved printer handling.

[11/10/94]    RS    rasmac.c applemac.c rasmac.rsrc
        RasMac now interprets the `core' Apple Events and `works'
        under MacMosaic. At present assumes all files are PDB data.
        Implemeted "Print", "Copy" and "Page SetUp" menu options.
        Fixed some portability problems for Metrowerks C.

[10/10/94]    RS    outfile.c
        Implemented generation of 32bit PICT files.

[07/10/94]    RS    outfile.c outfile.h command.c tokens.h
        Added the ability to generate PICT images on all platforms
        when running the 8bit version of RasMol.

[07/10/94]    RS    command.c command.h
        Avoided problems zooming when no molecule is loaded. Made
        TokenValue a Long, this corrects bug in over zooming.
        Forced function prototypes on Macs as well as ansi C & PCs

[07/10/94]    RS    x11win.c
        Provided (compromise) better support for 32/24bit X displays
        that are not RasMol endian, this displays images correctly
        on the screen but generates incorrect raster files!

[06/10/94]    RS    script.c command.c command.h
        Added file format to the load statement and added UNIX style
        scripting comment to the generated RasMol scripts.

[06/10/94]    RS    command.c command.h
        Fixed bug in RasMac that caused file names to be converted
        to upper case and truncated at the first space [like RasWin].

[06/10/94]    RS    Imakefile rasmol.h command.c rasmol.c
        Improved the RasMol Imakefile. Added much better support
        for HP-UX version 9.x. Special thanks to Richard Lloyd.

[06/10/94]    RS    render.h
        Fixed Ribbons bug caused by isqrt on sun386i machines!

[28/09/94]    RS    applemac.c
        Implemented dither mode CopyBits transfers when displaying
        on screens with less than 256 colours.

[26/09/94]    RS    rasmac.c applemac.c
        Reorganised mouse movement processing using null events similar
        to the Windows version. Implemented all 'MouseMode's using the
        option and command keys. Added 'Edit' Menu to main Menu.

[26/09/94]    RS    molecule.c
        Treat 'END' records identically to 'TER' records, allowing PDB
        files to be concatenated.

[23/09/94]    RS    rasmol.h
        Fixed a problem with the "ToUpper" macro on the Evans and
        Sutherland ESV caused by non-ansi C compiler (like sun386i).

[23/09/94]    RS    molecule.c
        Made several changes to the processing of PDB files. TER
        now forces a split between chains (with identical chain idents)
        Protein mainchain hydrogen bonding only within a single chain.

[23/09/94]    RS    x11win.c
        Extended RasMol's handling of dials boxes to allow the use of
        Silicon Graphics' "Absolute" mode dials box. This fixes several
        usability problems. Thanks to Steve Jordan.

[22/09/94]    RS    abstree.c
        Made '#' synonymous to the wildcard '?' in atom names.

[22/09/94]    RS    script.c
        No longer comment out the load command in scripts generated
        by the "write script" command. Thanks to Paul Charifson.

[16/09/94]    RS    tokens.h transfor.h transfor.c command.c
        Introduced the colour scheme "charge". This is identical
        to temperature except high values are blue, low are red.

[16/09/94]    RS    graphics.h applemac.c transfor.c
        Corrected bug in 32bit RasMol when using more than 256
        colours, e.g. "colour group". Implemented 32bit Mac version.

[15/09/94]    RS    x11win.c
        Finally corrected problem with colour map flashing on SGI
        Personal Iris Machines caused by Enter & Leave Notification.
        Deleted unused functions "AllocSharedMem" and "FreeSharedMem".

[15/09/94]    RS    rasmac.c applemac.c render.c command.c command.h
        Ported RasMol to compile on both the Apple Machintosh
        and the PowerPC (native) using the Metrowerks C compiler.

[15/09/94]    RS    abstree.h abstree.c
        Revised the Van der Waals radii for all the elements in
        the periodic table. Atomic symbol 'Lw' is same as 'Lr'.

[14/09/94]    RS    command.c
        Added the function FetchFloat to allow the user to specify
        real (fixed point) values. All commands taking distances in
        RasMol units (including "set radius" and "within") may now
        also specify real values in Angstroms. "Slab", "zoom",
        "rotate" and "translate" may also take non-integral values.

[14/09/94]    RS    molecule.c
        Extended RasMol's handling of CONECT records using the
        'pseudo-convention' that double and triple bonds are
        specified twice and three times respectively. Thanks to
        Jeff Blaney and Dave Weinenger.

[14/09/94]    RS    command.c
        Improved the syntax of RasMol atom expressions. It is now
        possible to specify a chain after a residue number or range
        of residue numbers, e.g. select 5-8:a, 4b, 1:1, 6:*

[14/09/94]    RS    script.c script.h
        Modified the algorithm used for outputing bonds (including
        backbone, hbonds and ssbonds) in WriteRasMolScript. This
        significantly reduces size of some resulting script files.
        Also corrected a bug outputing scripts containing ribbons.

[11/09/94]    RS    rasmac.c applemac.c RasMac.rsrc
        Completed initial port of RasMol to the Apple Machintosh.
        All that remains to be done are the apple specific dialog
        boxes and apple events.

[01/09/94]    RS    command.c
        Corrected a bug in LoadFile that caused the file depth to
        be reset. This resulted in `DisplaySelectCount' showing
        the result of each operation in a RasMol script.

[01/09/94]    RS    script.c script.h outfile.c outfile.h
        Split the RasMol module "outfile", to produce a new module
        "script" responsible for generating script like output
        files. This avoids the 32K per segment limit on the Apple

[09/08/94]    RS    transfor.c
        Corrected bug in CPKColourAttrib that assumed there were
        only seven CPK colours. This caused compounds containing
        heavy atoms to be displayed in the wrong colour.

[09/08/94]    RS    pixutils.c
        Corrected two bugs that were producing incorrectly drawn
        vectors. The first in ClipVector resulted in lines never
        being partially clipped, the other a bug in DrawTwinVector.

[08/08/94]    RS    outfile.c
        Improved quality of MolScript and Kinemage output files.

[04/08/94]    RS    transfor.c transfor.h render.c
        Improved implementation of shadowing using the fact that
        the inverse of a general rotation matrix is its transpose.
        This should improve the RasMol critical path!

[02/08/94]    RS    molecule.c
        Implemented the function ReadPDBCoord to allow RasMol to
        read in Chem3D format PDB files. Thanks to Henry Rzepa.

[02/08/94]    RS    command.c
        Disabled the use of "save" and "write" commands in RasMol
        scripts. This avoids security problems when used with the
        internet. Thanks to Martin Hargreaves and Ian Dunkin.

[01/08/94]    RS    Makefile
        Fixed problem that resulted in getpwnam only searching the
        local /etc/passwd and not NIS. Thanks to Mike Hann.

[27/07/94]    RS    abstree.h abstree.c command.c
        Added element name to periodic table to allow the use
        of element names, and their corresponding plurals, as
        predefined set names containg all elements of that type.
        For example, "select chlorines" and "select zinc".

[22/07/94]    RS    raswin.c
        Implemented "Drag & Drop" functionality in RasWin.

[20/07/94]    RS    font.h pixutils.c pixutils.h render.c command.c tokens.h
        Implemented prototype atom labelling in RasMol. The commands
        "label <string>", "colour label <colour>" and "set fontsize
        <value>" are all implemented. Needs more work on label
        placement, clipping and optimisations.

[14/07/94]    RS    rasmol.c
        Extended cursor key mappings in to handle DEC and ANSI control
        sequences for cursor keys in application mode.

[14/07/94]    RS    abstree.c abstree.h transfor.c transfor.h render.c molecule.c
        Completed support for entire periodic table of elements. This
        now uses a single structure for VdW radius and CPK colours.
        The property "elemno" now specifies the atom's atomic number.

[11/07/94]    RS    tokens.h command.c
        Made the keyword 'source' synonymous with 'script', and
        the keyword 'mainchain' synonymous with the predefined
        set backbone.

[08/07/94]    RS    tokens.h command.c molecule.c
        Introduced the command 'connect' to force RasMol to
        determine the bonding of the current molecule.

[29/06/94]    RS    molecule.c
        Corrected bug in LoadPDBMolecule that resulted in CONECT
        records from Pat Walter's "babel" being misinterpreted.

[24/06/94]    RS    outfile.c
        Improved the quality of stick bonds in Vector PostScript by
        shading them by their angle to the viewer.

[23/06/94]    RS    outfile.c rasmol.doc
        Corrected problem in WriteScriptFile that resulted in
        syntax errrors in RasMol script files describing hydrogen
        (and disuplhide) bonding patterns. Thanks to Martti Tolvanen.

[17/06/94]    RS    command.c
        Introduced the file format "RasMol" to the write command
        which is equivalent to the "Script" format specifier.

[14/06/94]    RS    raswin.c
        Corrected minor bug that caused the About dialog box in
        Windows NT not to display the processor type. Special
        thanks to Pedro Mendes.

[13/06/94]    RS    rasmol.doc manual.doc
        Corrected Dreiding spelling mistake in rasmol.doc and fixed
        problem with caused by a bug in the PostScript
        printer driver supplied by Microsoft.

[09/06/94]    RS    !Announced the public release of RasMol and RasWin
        version 2.4, available by anonymous FTP from
        [] in the directory /pub/rasmol. The announcement
        was made in, bionet.announce,,
        sci.chem,, bionet.xtallography
        and sci.techniques.xtallography newsgroups.