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
outfile.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
Machintosh.
[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 manual.ps
Corrected Dreiding spelling mistake in
rasmol.doc and fixed
problem with manual.ps 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
ftp.dcs.ed.ac.uk
[129.215.160.5] in the directory /pub/rasmol.
The announcement
was made in bionet.software, bionet.announce,
sci.bio,
sci.chem, comp.graphics.visualisation,
bionet.xtallography
and sci.techniques.xtallography newsgroups.