ChangeLog 2


[15/12/93]    RS    molecule.c
        Corrected a bug in the helix determination algorithm that
        resulted in helices sometimes being one residue shorter than
        Kabsch and Sander's DSSP output. Thanks to Shane Sturrock.

[15/12/93]    RS    x11win.c
        Modified the way that FetchEvent waits for the next XEvent
        to allow interactive use on VMS systems and UNIXs without
        TERMIOS or select(2) functions.

[14/12/93]    RS    command.c
        Made several changes to ensure that the latest extensions to
        RasMol compile on VMS systems without warnings/errors.

[13/12/93]    RS    x11win.c raswin.c
        Ignore mouse movements close to initial starting position.

[13/12/93]    RS    outfile.c
        Corrected bug in "write script" that caused magnifications
        such as "zoom 140" to be written as reductions, "zoom 40".

[10/12/93]    RS    x11win.c
        Changed the (default) menu fonts from 12pt to 14pt and fixed
        a serious `sprintf' bug, to avoid the program crashing on
        machines without the required fonts, such as NCD X-terminals.
        Very special thanks to Norm Yamane for the bug fixes.

[10/12/93]    RS    rasmol.c
        Removed the "static" declaration qualifier from HandleEvents
        in both the function prototype and main definition to avoid
        a feature of the new IRIX compiler that only resolves forward
        references in the same file at link time!

[02/12/93]    RS    tokens.h command.c molecule.c abstree.c abstree.h
        Added the predefined set "water"/"waters" that contains
        all the heterogenous water molecules; "H0H","WAT" and "H20".
        Also allow PDB residue TRY as a synonym for TRY, CPR as a
        synonym for PRO and also CSH, CYH and CSM for CYS.

[01/12/93]    RS    molecule.h
        Removed "extern" definitions of [Min,Max][Main,Heta]Atom from
        molecule.h that caused the VMS linker to generate unresolved
        symbol errors/warnings! Thanks to Carl David.

[29/11/93]    RS    rasmol.h
        Check to prevent redefinition of "PI" if its defined in
        <math.h>, to avoid Linux errors. Thanks to Robert Herzog.

[25/11/93]    RS    outfile.c
        Corrected bug in RasMol "write script" command that caused
        some problems of the axes had been rotated by more than 90
        degrees (caused by asin). Also fixed RasWin "write script".

[25/11/93]    RS    command.c
        Fixed bug in RasWin that caused molecules to translate and
        rotate differently to the UNIX version due to INVERT.

[24/11/93]    RS    outfile.c outfile.h command.c tokens.h
        Prototype implementation of a RasMol "write molscript" command
        to generate MolScript script files of the current image. It
        currently only outputs the molecule's secondary structure to
        generate a ribbon diagram.

[24/11/93]    RS    molecule.c molecule.h command.c command.h
        Modified RasMol to internally keep track of the currently
        loaded molecule's original filename.

[23/11/93]    RS    outfile.c outfile.h command.c
        Added the RasMol "write script" command to generate a RasMol
        script file containing current parameter values and viewing

[23/11/93]    RS    molecule.c
        Convert Alchemy atom names to upper case, and use the file
        line number as the atoms serial number to avoid problems.

[23/11/93]    RS    transfor.c transfor.h command.c
        Uncovered RasMol bug that caused RasMol to not execute
        rotations in the order they appear in a script file and
        applied all X, Y and Z rotations once the file was loaded.

[23/11/93]    RS    raswin.c
        Modify DDEExecuteCommand() to redraw the screen after each
        DDE Execute command list. This solves the bug caused by moving
        the redraw processing to handle the scroll bars properly.

[22/11/93]    RS    command.c
        Added the RasMol "background" command which is synonymous
        with the command "set background" for compatability.

[22/11/93]    RS    raswin.c
        Modified RasWin to only accept mouse movement transformations
        only after RasWin detects the preceeding mouse button press.
        This avoids spurious translations after using dialog boxes.

[22/11/93]    RS    command.c
        Corrected `logic' problem in RasMol that caused the program to
        exit sucessfully if a menu option is selected while loading
        a molecule. Menu options are now ignored during loading.

[22/11/93]    RS    render.c
        Corrected bug in IdentifyAtom() that sometimes caused RasMol
        to crash when picking "Ball & Stick" representations by not
        determining the Chain and Group of the selected bond's atom.

[19/11/93]    RS    raswin.c
        Fixed bug in RefreshScreen handling that only redrew image
        if DispatchMessage() was called from the main loop. The screen
        is now checked for refresh after each Windows message causing
        the molecule to rotate whilst scrolling. Added the UNIX mouse
        movement/key combinations to translate/rotate/zoom and slab
        the molecule. Picking follows the same rules as RasMol.

[19/11/93]    RS    mswin31.c
        Corrected bug in UpdateScrollBars() moved the button in the
        opposite direction to UNIX. Changed TranferImage() to force
        the screen to be redrawn immediately.

[18/11/93]    RS    x11win.c
        Added mouse control of rotation, translation, zooming and
        slabbing by moving mouse while pressing down a mouse button
        and optionally holding either the [shift] or [control] keys.
        Picking is by pressing/releasing mouse in the same position.

[17/11/93]    RS    command.c
        Added "reset" command to initialise all the dial values to
        their default values. Modified the new filename parsing to
        avoid "save xyz.pdb" generating the file ".pdb" and issuing
        an error message. File types must be followed by whitespace.

[17/11/93]    RS    transfor.c
        Corrected bug in ColourBackAttrib that resulted in the RasMol
        "colour backbone" command colouring everything. Thanks to
        Shane Sturrock.

[15/11/93]    RS    x11win.c
        Handle ICCM "WM_DELETE_WINDOW" request from window manager.
        Added fatal XIO error handling and `gracefull' shutdown.

[08/11/93]    RS    command.c
        Filenames no longer need to be delimited with either quote
        or apostrophe characters in the RasMol load, script, write
        and save commands. Filenames beginning with a tilde are now
        `globbed' on UNIX systems. Space characters are ignored at
        the start of filenames. Try compression file extensions and
        environment search paths when loading a file.

[05/11/93]    RS    command.c transfor.c transfor.h
        Permit magnification over 200% based upon the size of the
        molecule. Zoom only reports an error if the maximum "image"
        size of a sphere (about 120 pixels radius) is exceeded. This
        leads to interesting behaviour when enlarging the screen at
        maximum magnification ... objects stay the same size!

[05/11/93]    RS    command.c molecule.c molecule.h
        Added the ability to read in compressed file formats.
        Currently supported compression formats are UNIX `compress'
        (".Z") and GNU gzip (".gz" and ".z") compression formats.

[05/11/93]    RS    abstree.h
        Increased the default VDW radius for unknown atoms to 1.44A.

[01/11/93]    RS    command.c command.h rasmol.c raswin.c
        Disable slabbing and shadows after a RasMol "zap" command.

[01/11/93]    RS    molecule.c
        Remove the use of EndOfData in molecule.c that was creating
        problems for the RasMol zap command on certain PDB files.

[22/10/93]    RS    molecule.c
        Modified FetchRecord to use either line feed '\n' or carriage
        return '\r' as line terminator to support Mac format files.

[22/10/93]    RS    rasmol.c
        Placed HandleEvents function prototype inside #ifdef __STD__
        after changing it to take a paramter. Thanks to Joseph Warden.

[20/10/93]    RS    rasmol.c
        Include <sys/termio.h> instead of <termio.h>, to allow the
        program to be compiled under 386BSD. Thanks to Robert Miller.

[17/10/93]    RS    rasmol.c
        Include <sys/select.h> if _AIX is defined for IBM RS/6000s
        under AIX 3.2. Thanks to John Harvey.

[15/10/93]    RS    rasmol.c
        Added #include <sys/select.h> to rasmol.c, when _SEQUENT_ is
        defined to allow struct fd_set to be properly defined.

[15/10/93]    RS    rasmol.c
        Solved problem that LexState is not defined when TERMIOS is
        undefined, and never initialised. Thanks to John Harvey.

[15/10/93]    RS    !Announced the public release of RasMol and RasWin
    versio 2.2, available by anonymous FTP from
        [] in the directory /pub/rasmol. The announcement
        was made in both, bionet.announce,,
        sci.chem, newsgroups.

[13/10/93]    RS    !RasMol/RasWin version 2.2 presentation given at
    Glaxo Group Research, Greenford, Middlesex.