RasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999 RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000 RasMol 2.7.2.1 April 2001 RasMol 2.7.2.1.1 January 2004
THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS
***** USE WITH CAUTION ******
IMPORTANT
This version is based directly on RasMol 2.7.2, on RasMol 2.7.1.1,
on RasTop 1.3,
on RasMol version 2.6_CIF.2, on RasMol version
2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb.
Please read the file NOTICE for
important notices which apply to this package. If you are not going to
make changes to RasMol, you are not only permitted to freely make copies
and distribute them, you are encouraged to do so, provided you do the
following:
1. Either include the complete documentation, especially the file
NOTICE, with what you distribute or
provide a clear indication where people can get a copy of the documentation; and
2. Please give credit where credit is due citing the version and
original authors properly; and
3. Please do not give anyone the impression that the original authors
are providing a warranty of any kind.
If you would like to use major pieces of RasMol in some other program, make
modifications to RasMol, or in some other way make what a lawyer would call
a "derived work", you are not only permitted to do so, you are encouraged
to do so. In addition to the things we discussed above, please do the
following:
4. Please explain in your documentation how what you did differs from
this version of RasMol; and
5. Please make your modified source code available.
This version of RasMol is not in the public domain, but it is given
freely to the community in the hopes of advancing science. If you make
changes, please make them in a responsible manner, and please offer
us the opportunity to include those changes in future versions of RasMol.
Post-release changes to RasMol 2.7.2.1.1:
[07/05/04] HJB mswin31.c
restored lost fix for intialization of ZRange and
DialValue[8..9] and rebuilt raswin.exe. Thanks to
Julien Hering.
[14/02/04] HJB pixutils.c
remove static from declaration of ClipVector.
[14/02/14] HJB cif_stx.c
remove trailing characters from #endif.
[03/02/04] HJB Makefile.in
Change transfer to transfor in 2 dependencies. Thanks
to R. Harlow.
Changes to RasMol 2.7.2.1 to create RasMol 2.7.2.1.1:
[26/01/04] HJB abstree.c
Fix warning on sprintf calls with unused args, match long
variables with %ld format descriptors.
[26/01/04] HJB cif.c
Add brackets to avoid compiler warnings on dangling elses.
Fix cif_lex to parse 'O''' correctly. Change from
WORD to CIFWORD to avoid conflict with windows.h.
[26/01/04] HJB cif.h
Change from WORD to CIFWORD to avoid conflict with windows.h.
Add prototype for cif_free_handle.
[26/01/04] HJB cif.stx.tab.c
Change from WORD to CIFWORD to avoid conflict with windows.h.
[26/01/04] HJB cif_ctonum.c
Remove unused variable dndec
[26/01/04] HJB cif_fract.c
Remove unused variable kk
[26/01/04] HJB cif_stx.c
Change from WORD to CIFWORD to avoid conflict with windows.h.
Add include of rasmol.h.
[26/01/04] HJB command.c
Initialize variables to avoid compiler warnings. Use %ld
format for long variables. Fix RotMode == RotBond which
should have been an assignment. Add parens on logical
expressions.
[26/01/04] HJB command.h
Add prototypes for ResumePauseCommand, InterruptPauseCommand.
[26/01/04] HJB graphics.h
Add include of windows.h
[26/01/04] HJB infile.c
Removed unused ReadValue2. Add brackets to avoid compiler
warnings on dangling elses. Initialize variables to avoid
compiler warnings.
[26/01/04] HJB langsel.c langsel_mac.c
Add include of string.h
[26/01/04] HJB molecule.c
Add include of graphics.h. Change to %ld format for longs.
Remove unused variables. Add brackets to avoid compiler warnings
on dangling elses.
[26/01/04] HJB molecule.h
Add prototype of TestDisulphideBridge.
[26/01/04] HJB multiple.c
Fix reversed comment terminator. Add include of string.h. Add
brackets to initializer to match structure.
[26/01/04] HJB multiple.h
Add prototype of ReRadius.
[26/01/04] HJB outfile.c
Initialize variables to avoid compiler warnings. Change to %ld
for long.
[26/01/04] HJB pixutils.c
Initialize variables to avoid compiler warnings. Removed unused
variables.
[26/01/04] HJB pixutils.h
Add prototypes of DrawTwinLine, ClipLine, ClipTwinLine,
ClipDashLine, DrawTwinVector, ClipVector, ClipTwinVector,
ClipDashVector.
[26/01/04] HJB rasmol.c
Add parens to avoid compiler warning.
[26/01/04] HJB rasmol.h
Set version and date. Add include of stdlib.h for malloc.
[26/01/04] HJB render.c
Change the handling of very long longs to avoid a compiler
warning. Use %ld format for longs.
[26/01/04] HJB repres.c
Remove unused variables. Use %ld format for longs. Initialize
variables to avoid compiler warnings.
[26/01/04] HJB repres.h
Add prototype of LoadDotsFile.
[26/01/04] HJB script.c
Add include of string.h. Use %ld format for longs. Initialize
variables to avoid compiler warnings. Remove unused variables.
Fix sign of trailing bits on VRML z coordinates.
[26/01/04] HJB script.h
Add prototype of WritePOVRay3File.
[26/01/04] HJB tokens.h
Add parens in definition of IsImageToken.
[26/01/04] HJB transfor.c
Add parens for logical expression. Remove unused variables.
Initialize variables to avoid compiler warnings.
[26/01/04] HJB transfor.h
Add prototype of DefineShade, RMat2RV, RV2RMat.
[26/01/04] HJB wbrotate.c
Add include of cmndline.h. Remove unused variables. Initialize
variables to avoid compiler warnings. Use %ld format for longs.
Add value for a returns that need them.
[26/01/04] HJB x11win.c
Initialize variables to avoid compiler warnings. Add brackets to
avoid compiler warnings on dangling elses.
[14/04/02] HJB Imakefile
Update to allow scripts to make multiple pixel depths by
setting PIXELDEPTH to 8, 16 or 32 externally. Add default
flags for various HP architectures.
[13/04/02] HJB cif.c
Reduce warnings by casting uses of size_t.
[13/04/02] HJB cif_ctonum.c
Reduce warnings by casting to int for pointers indptr-test.
[13/04/02] HJB command.c
Reduce warnings by explicit use of long (rather than Long)
for fpos, and casting to size_t for comparisons, etc.
[13/04/02] HJB infile.c
In ProcessPDBBond, match types of srcatm and dstatom by
changing from int to Long, casting to size_t for
comparisons, etc.
[13/04/02] HJB molecule.c
Change MemSize from int to size_t.
[13/04/02] HJB rasmol.c
Change AdviseLen from int to size_t, change socket to xsocket,
change __hpux to HPUX_LEGACY
[13/04/02] HJB rasmol.h
Add HPUX_LEGACY for old style hpux select.
[13/04/02] HJB render.c
Make test of sizeof(Long) > 4 conditional on not defining
_LONGLONG. Make some changes from Long to long, etc.
[13/04/02] HJB x11win.c
Cast some pointer diffs to int, change some Long to long,
etc.
[29/06/01] HJB command.c
Correct logic for inline load of a new molecule from
data file treated as a script.
[21/04/01] HJB all
Fix credit for initial Spanish translation. Thanks to
E. Martz.
[19/04/01] HJB command.c
Post release fix to handling of load inline in
windows version due to problem with STRICT logic.
Thanks to Jan Reichert for pointing
out the problem.
[18/04/01] HJB command.c
Post release fix to handling of load inline in UCB
multiple molecule environment. Thanks to Jan
Reichert for pointing out the
problem.
Changes from RasMol 2.7.1.1 and 2.7.2 to create RasMol 2.7.2.1:
[14/04/01] HJB script.c
Correct error in writing scripts with partial use of spacefill.
Thanks to Steven Vik for reporting the
problem.
[14/04/01] HJB rasmol.doc, itasmol2721.hlp, esrasmol.html
Updated manuals for 2.7.2.1.
[02/04/01] HJB abstree.c, abstree.h
Increase space for atom names from 4 to 12 characters.
[02/04/01] HJB applemac.c
Add symbolic ZRange, add 2 dials. See [12/01/01] changes for langsel.
[02/04/01] HJB cmndline.c, cmndline.h
Reworked all exits on mouse motion processing to leave values
in DialValues or WRot..., etc depending on RotMode. Made HeldButton
a global for future reference.
[02/04/01] HJB command.c, rasmol.c, rasmac.c, raswin.c
Change stereo command to cycle cross-wall-none.
[02/04/01] HJB command.c, script.c, transfor.c
Rework output of rotation information.
[02/04/01] HJB infile.c
Increase limit on atom names for CIF from 4 to 12 characters.
[02/04/01] HJB langsel.c langsel_mac.c
Add French (thanks to Jean-Pierre Demailly
) and Italian (Giuseppe Martini
and Giovanni Paolella
with contributions by: A. Davassi, M. Masullo, C. Liotto, G. Paolella,
G. Martini. Adapt to 2.7.2 menu structure.
[02/04/01] HJB mswin31.c
Removed "Printing Completed" message.
[02/04/01] HJB multiple.c
Save DotPtr to fix misplaced dots in multiple molecules. Save
LastTX, LastTY, LastTZ, LocalRadius, ShiftS, XlateCen. Make
"Insufficient memory" message be language dependent
MsgStrs[StrMalloc]
[02/04/01] HJB outfile.c, pixutils.c, repres.c
Rework backclipping separating ZOffset from new DepthValue,
define BitBack
[02/04/01] HJB tokens.c
Added the following tokens relative to 2.7.2, includes tokens
added for 2.7.1.1:
ASSE AxesTok
ASSI AxesTok
CADENA ChainTok
CADENAS ChainTok
CATENA ChainTok
CATENE ChainTok
COPY CopyTok
DEPTH DepthTok
DIBUJO CartoonTok
DIBUJOS CartoonTok
E AndTok
EJE AxesTok
EJES AxesTok
ELANCE BondTok
ELANCES BondTok
ELICHE HelixTok
ENGLISH EnglishTok
ELICHE HelixTok
ESQUELETO BackboneTok
ETIQUETA LabelTok
ETIQUETAS LabelTok
ETICHETTA LabelTok
ETICHETTE LabelTok
FILODIFERRO WireframeTok
FILDIFERRO WireframeTok
FILI StrandsTok
FRENCH FrenchTok
GIRO TurnTok
GIROS TurnTok
GRUPO GroupTok
GRUPPO GroupTok
HEBRAS StrandsTok
IMAGE ImageTok
ITALIAN ItalianTok
MOSTRAR DisplayTok
NASTRO RibbonTok
NASTRI RibbonTok
PASTE PasteTok
POSITION PositionTok
RIEMPIMENTO SpacefillTok
SALIR ExitTok
SCHELETRO BackboneTok
SELECTION SelectionTok
SHADEPOWER ShadePowerTok
SPANISH SpanishTok
TODO AllTok
TUTTO AllTok
VIEW ViewTok
VIGNETTA CartoonTok
VISUALIZZA DisplayTok
[02/04/01] HJB transfor.c
Rework interaction of mouse, local rotation and world rotation
to make horizontal mouse motion of individual molecule rotate
horizontally even when outer world rotation creates a tilt.
Restores incremental mouse motion effects similar to what
was in effect for 2.7.1, but with world rotations. Reworked
RasTop centering to restore 2.7.2 behavior -- defaults to
center the new rotation on the screen.
[02/04/01] HJB several
Make dial indices symbolic.
[02/04/01] HJB wbrotate.c, wbrotate.h
Rework interaction of mouse and world rotation to make
horizontal mouse motion of individual molecule rotate horizontally
even when outer world rotation creates a tilt.
Changes adopted from RasTop 1.3 in creating RasMol 2.7.2.1:
Note: These mods do not reflect the complete source of RasTop 1.3.
[31/01/00] PV command.c
Added code for selecting atom areas with mouse: changed
PickAtom() function name in PickAtoms(); changed PicAtome
identifier in PickAtom; added function SelectArea()
and DisplayArea(); added code for command "select view"
[30/01/00] PV command.c
Added command "select view" and corresponding code,
which allows to select a part of a molecule based on screen display.
[16/01/00] PV cmndline.c
In PerformMouseFunc() corrected MM_CLIP to access clipping with
the mouse, added MM_DEPT to access backclipping (depth) with the mouse.
[16/01/00] PV transfor.h, transfor.c, token.h, token.c, script.c
Added ShadePower in DefineColourMap(), which brings some interesting
shade variations. Added ShadePowerTok and command "set shade x"
with x between -20 to 20.
[03/01/00] PV transfor.c
Fixed bug (and modified) function Power() to handle Specpower
[12/14/99] PV
Added variables ShiftS and UseAutoDepthCue that adjust DepthCue
with slabbing.
[14/12/99] PV transform.c
Added function CentreTransform() to either move the origin in the
molecule or move the molecule to the origin (origin = True ).
Added variables Cenx,y,z, which mesure distance centre-origin.
[29/09/99] PV molecule.c
Fixed bug in FindCisBonds() (no zeroing of last group cisbondflag);
Added ability to convert triple bond to single (CreateBondOrder())
[24/09/99] PV cmndline.c
Correlated mouse binding to global variable MouseMode.
Removed EnableMenus(state==1) in ResetCommandLine().
Fixed mouse binding with INVERT on y values.
Fixed bug on capture status on mouse-up. Added MM_PREV
to mouse binding for deselection. Fixed INVERT on y
value for mouseup.
[21/09/99] PV command.c, render.h, render.c, transfor.h, transfor.c
Added four new picking modes: select an atom: PickAtom; select
a group: PickGroup; select a chain: PickChain; modify bonding/add
multiple bonds: PickBond. Allowed picking parameter shift = -1
when Ctrl key is down to deselect an atom (a group, a chain)
from the current selection. [Note by HJB 02/04/01 -- The UCB
and 2.7.2 bond picking was used in 2.7.2.1 instead of the
RasTop version]
[22/09/99] PV abstree.h, abstree.c
First step for saving atomsets & identifiers in RasMol scripts
(SetSize to 100 and SymEntry and SymbolTable in header).
[21/09/99] PV cif.h
Fixed missing declaration of cif_parse in cif.h
[21/09/99] PV cmndline.c
In ProcessCharacter()) added ESC (0x1b) character to interrupt
script pausing.
[21/09/99] PV command.c
Changed output for one-letter-code sequence in series of 50
characters with a space each subgroup of 10.
[21/09/99] PV infile.c
Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0)
- explicited all conversions long to short in infile.c /*casting*/
[21/09/99] PV pixutils.c
Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0)
- fixed casting in drawstar() and clipstar() in pixutils.c
Set ARCSIZE to 32768 under MSWIN, allowing drawing cylinders with
radii up to 250 RasMol Units. Current implementation gives a maximum
of 75 RU at maximum zooming. Mac implementation should be verified.
[14/07/99] PV abstree.c transfor.c
(Adapted from RasTop 1.3) Added shortcuts for direct evaluations
of atomsets (BuildAtomSet(), SelectZoneExpr()).
[14/07/99] PV abstree.c, transfor.c
Added shortcuts for direct evaluations of atomsets (BuildAtomSet(),
SelectZoneExpr()); gain up to 15 seconds of computer time on very
large molecules.
[10/07/99] PV cif.c
Fixed memory allocation bug in cif_make_handle
Changes from RasMol 2.7.1 to create RasMol 2.7.2:
[28/08/00] HJB all
Updates to comments, resources, etc for preliminary testing
release.
[21/08/00] HJB abstree.c, abstree.h
Change type Atom to RAtom to avoid conflicts with X.
Offset all uses of xorg, yorg, zorg databse entried with
fxorg, fyorg, fzorg database entries for UCB bond
rotation. Change char* strings to unsigned char* strings
to allow for extra UCB Angstrom and degree symbols.
[21/08/00] HJB applemac.c
Change from use of toolbar settings to use of RotMode.
Add new "Settings" menu.
[21/08/00] HJB cmndline.c
Adapt GSG code from UCB mods for mouse moves, to make
the moves control bond rotation, molecule rotation, or
world rotation, but change from use of toolbar settings
to use of RotMode
[21/08/00] HJB command.c
Add new error message (ErrNoBond) for "Bond for rotation
not picked". Add new parameter for alternate conformer
bond waist radius. Adapt to fxorg, etc. offsets. Adapt
GSG UCB pick bond tool bar button to a command line
command. Add show centre, show rotation, show translation
and show zoom commands. Add bond, unbond commands.
Add rotate bond, rotate molecule, rotate all command.
[21/08/00] HJB command.h
Add space after "__huge"
[21/08/00] HJB font.h
Adapt GSG UCB mods characters for Angstrom and degree to be
additional symbols, not repalcements.
[21/08/00] HJB graphics.h
Add new redraw flag, "RFRotBond" to signal that a bond
rotation is involved, and add it to RFRotate, RFApply and
RFInitial. Add ZRange. Move main X window definitions
into this header to facilitate toolbar development.
[21/08/00] HJB infile.c, infile.h
Change all Atom types to RAtom. Add xorg, etc. offsets
on all coordinate calauclations. Move GroupPool definition
to header.
[21/08/00] HJB molecule.h and all referring files
Change type Atom to RAtom to avoid conflicts with X.
Add fxorg, fyorg, fzorg database entries for UCB bond
rotation offsets.
[21/08/00] HJB multiple.c
Remove all use of the toolbar, converting to menu.
Detect last element of file name string. Update VarList
for current variables. Change to ANSI C prototypes.
Move revised DrawMoleculeList from GSG's UCB toolbar.c
into multiple.c, but drop list only into MolName[].
[21/08/00] HJB wbrotate.c, wbrotate.h
Remove all use of the toolbar, converting to menu.
Change to ANSI C prototypes. Revise bond and world
rotation logic to use full rotation, nor increment,
for improved accuracy. Change Bond rotation logic to
preserve nesting of bonds without changing the original
coordinates. Add database of selected bonds and logic
to add bonds on the fly and remove them.
[21/08/00] HJB vector.c, vector.h
Change to ANSI C prototypes. Replace Vector and Matrix
with their array definitions for clarity.
[27/02/00] HJB transfor.c, transfor.h
Add alternate conformer bond radius to EnableWireFrame
[23/02/00] HJB infile.c
Fix *- for - typo in XYZ and MOL2 input of coordinates
[23/02/00] HJB molecule.c
Fix D2O to DOD mapping. Thanks to Brian W. Beck.
[23/02/00] HJB pixutils.c
New code for alternate conformer bonds.
[23/02/00] HJN raswin.c
Update WinMail entry to WINAPI
[29/01/00] HJB molecule.c
Comment out chain by chain reset of bonding to allow for
het groups after TER at expense of slower bonding.
[29/01/00] HJB mswin31.c
Update printer logic for modern windows specs.
[29/01/00] HJB rasmac.c
Fix reference of monaco font.
[15/07/99] HJB (for AR) raswin.c
Add check for \r. Thanks for Andrew Raine.
[15/07/99] RS raswin.c
Add .ML2 and .SY2 extensions for Sybyl and MOL2.
Changes adapted from UCB rasmol in creating RasMol 2.7.2:
Note: These mods do not reflect the complete source of UCB RasMol.
In particular toolbar.h and toolbar.c have not been used in this pass,
and the full source of UCB RasMol has not yet been recovered.
[30/11/95] GSG rasmac.c
Hide command window. Add help screen menu logic. Add hooks to
load multiple molecules. Add toolbar menu to Windows menu. Make
mouse moves control bond rotation, molecule rotation or world
rotation depending on tool bar button choices. Same for scroll
bars.
[29/11/95] GSG applemac.c
Change default background for printing to white.
Hook scroll bar H values to bond angle (BRotValue),
molecule rotation angle (DialValue[1]) or
world rotation angle (WRotValue[1]) depending on
toolbar settings. Hook scroll bar V values to
molecule rotation angle (DialValue[0]) or
world rotation angle (WRotValue[0]) depending on
tool bar settings. Allow file open when less than
MAX_MOLECULES molecules.
[21/08/00] GSG font.h
Add characters for Angstrom and degree as replacements
for vertical bar and tilde.
[16/11/95] GSG render.c, render.h
Add PickBond. Add hooks to draw multiple molecules. Automatically
switch to the molecule of any picked atom. Add monitor for picked
distance, angle or torsion angle.
[14/11/95] GSG transfor.c
Add hooks for bond rotation and global rotation.
[14/11/95] GSG vector.c, vector.h, wbrotate.c, wbrotate.h
New routines introduced with UCB mods to allow for
bond rotations and global rotation.
[14/11/95] GSG infile.c
Add fxorg, fyorg, fxorg for MDL molecule input only.
[14/11/95] GSG molecule.c, molecule.h
Add fxorg, fyorg, fxorg and list of bonds to atom database
for world and bond rotation.
[11/11/95] GSG multiple.c, multiple.h
New routine introduced with UCB mods to allow for
multiple molecules.
[10/11/95] GSG tokens.c,tokens.h
Add MoleculeTok.
[10/11/95] GSG repres.h
Add flag for units to Monitors.
[09/11/95] GSG command.c, command.h
Add hooks for multiple molecules. Log background
status to allow default white print background.
Add molecule command.
[09/11/95] GSG rasmol.c
Add initialisation for multiple molecules.
Changes from RasMol 2.7.1 to create RasMol 2.7.1.1:
[21/01/01] FGR, HJB langsel.c, langsel_mac.c, mswin.c, applemac.c
Installed translations for Edit menu on mac and PC
provided by Fernando Gabriel Ranea.
[17/01/01] FGR, HJB langsel.c, langsel_mac.c
Corrections to translations by Fernando Gabriel Ranea, installed
by HJB with revisions to menu bar accelerators.
[12/01/01] HJB applemac.c
Added include of langsel.h. Added routine ReWriteStr255 to rewrite
menu bar items in place and tostr255 to convert other menu items
strings to Pascal form for use in SetmenuItemText. Set up
ReDrawWindow to refresh all menu strings and then redraw the menu
bar. Note that the rewrite of the main menu bar is _very_ risky
and may not survive system changes.
[12/01/01] HJB command.c
Added include of langsel.h. Remove redundant ErrorMsg array and Err...
definitions. Change messages to reference MsgStrs. Add English and
Spanish as commands calling SwitchLang.
[12/01/01] HJB infile.c
Fix coordinate typo in load of XYZ and Mol2 molecules.
[12/01/01] HJB langsel.c, langsel_mac.c, langsel.h
New routines to carry multi-lingual translations. Many thanks to
Fernando Gabriel Ranea for the bulk of the Spanish translations,
and for creating the initial Spanish version of RasMol 2.7.1. Note
that langsel.c uses the ANSI character set, while lansel_mac.c uses the
Macintosh character set.
[12/01/01] HJB molecule.c
Added include of langsel.h. Changed messages to reference MsgStrs.
Refixed D2O misparse, which had been previously fixed. Mod had been
lost.
[12/01/01] HJB mswin31.c
Added include of raswin.idm and langsel.h. Included partial update
to printer logic. Added ReDrawWindow as rewrite of menus with
ModifyMenu and RemoveMenu/AppendMenu calls.
[12/01/01] HJB rasmac.c
Added include of langsel.h. Added SwitchLang(English) calls
for initialization to main routine.
[12/01/01] HJB rasmol.c
Add fix for broken math routines by referencing atan2.
[12/01/01] HJB rasmol.h
Added include of langsel.h. Added SwitchLang(English) calls
for initialization to main routine.
[12/01/01] HJB raswin.c
Added include of langsel.h. Changed font of command window to ANSI
character set. Changed most messages to reference MsgStrs. Add
SwitchLang(English) calls for initialization to WinMain.
[12/01/01] HJB x11win.c
Restructured MenuItem and BarItem to make .text, .pos and .len
indirect, so that they can be fetched from MsgStrs, MsgAuxl and
MsgLens. The .pos field is used to specify the character offset
of the acceleration key. The main menu bar may now have non-zero
offsets. All the menu items have been changed to MsgStrs[StrM...]
referecences, and added include of langsel.h. Added ReDrawWindow
simply as a call to ReSizeWindow. This is overkill, but appropriate
for these infrequent calls.
[12/01/01] HJB tokens.h
Added tokens EnglishTok and SpanishTok.
[12/01/01] HJB graphics.h
Added prototype of ReDrawWindow, a system-dependent call to be used
after updating menus on language changes.
[12/01/01] HJB cmndline.c
Added include of langsel.h, changed prompts as follows:
"PDB file name:" MsgStrs[StrPrmtPDB]
"Image file name:" MsgStrs[StrPrmtImg]
"Molecule file name:" MsgStrs[StrPrmtMol]
[12/01/01] HJB tokens.c
Added the following tokens:
CADENA ChainTok
CADENAS ChainTok
DIBUJO CartoonTok
DIBUJOS CartoonTok
E AndTok
EJE AxesTok
EJES AxesTok
ELANCE BondTok
ELANCES BondTok
ENGLISH EnglishTok
ESQUELETO BackboneTok
ETIQUETA LabelTok
ETIQUETAS LabelTok
GIRO TurnTok
GIROS TurnTok
GRUPO GroupTok
HEBRAS StrandsTok
MOSTRAR DisplayTok
SALIR ExitTok
SPANISH SpanishTok
TODO AllTok
[26/12/99] HJB mswin31.c
Do not reset Voxel Data for each chain.
[02/10/99] HJB molecule.c
Update printer logic.
Changes from RasMol 2.7.0.1 to create RasMol 2.7.1:
[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
zero.
[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
done
[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
centering.
[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
Changes after release of RasMol_2.7.0.1:
[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.
Changes from RasMol_2.7.0 to create RasMol_2.7.0.1:
[22/04/99] HJB
Announce RasMol 2.7.0.1 on pdb-l@rcsb.org,
rasmol@lists.umass.edu, mmciflist@ndbdev.rutgers.edu
[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.
Changes from RasMol_2.6.4, RasMol2.6x1 and RasMol_2.6_CIF.2 to
create RasMol_2.7.0:
[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 infile.c
Cell parameters are read with the double routine ReadDecValue
from 2.6_CIF.2, rather than ReadValue2 from 2.6.4
Changes from RasMol_2.6 to create RasMol_2.6x1:
[15/2/98] AM abstree.c, abstree.h
Add PredCisBond, DescribeObj, CalcPhiAngle, CalcPsiAngle,
CalcOmegaAngle, shift torsion angle calculations 180
degrees.
[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,
define PHIPSI, CISANGLE, RAMACHAN, CISBONDED
Changes from RasMol_2.6 to create RasMol_2.6.4:
[8/2/99] RS command.c, rasmol.c, scripts.c, rastxt.c, raswin.c
rasmac.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).
Changes from RasMol_2.6_CIF(Rev 1) to create RasMol_2.6_CIF(Rev 2):
[24/2/99] HJB Release of RasMol_2.6_CIF(Rev 2) at
http://www/bernstein-plus-sons.com/software/rasmol
and announce to mailing lists.
[21/2/99] HJB cif.h
Add prototypes of cif_make_handle, cif_read_file,
cif_make_file, cif_save_character to avoid compiler warnings
[21/2/99] HJB cif_ctonum.c
Remove unneeded values.h
[21/2/99] HJB cif_ctonum.h
Correct prototype
[21/2/99] HJB infile.c
Add cif_ctonum.h, define LoadCIFMolecule prototype,
initialize ch, add return to avoid compiler warnings.
[21/2/99] HJB abstree.c, cif.c, cif_ctonum.c, command.c,
infile.c, molecule.c
Use string_case.h instead of for IBMPC,
VMS and APPLEMAC.
[21/2/99] HJB rasmol.h
Update version, add some definitions from R. Sayle's
2.6.4 in preparation for 2.7.0.
[21/2/99] HJB rasmac.c, rasmol.c, raswin.c
Update reported date on startup.
[21/2/99] HJB render.c
Add cif_fract.h to avoid compiler warnings.
[21/2/99] HJB string_case.c
Replace garbled version, provide string_case.h.
[21/2/99] HJB script.c
Initialize first, last, radius, to avoid compiler warnings
[21/2/99] HJB transfor.c
Initialize min and max to avoid compiler warnings.
[10/1/99] HJB Release of RasMol_2.6_CIF(Rev 1) at
http://www.bernstein-plus-sons.com/software/rasmol
and announce to mmCIF mailing list.
[9/1/99] HJB cif.c
Change toupper calls to ToUpper calls.
[8/1/99] HJB command.c
Add argument to CreateMoleculeBonds to force zapping
on connect.
[8/1/99] HJB infile.c
Log requested bonds which cannot be made in NullBonds
and report to users, add RightJustify to right-justify
residue names, recognize _atom_site_disorder_group
for small molecule alternate conformerse, recognize bonds
which don't have either atom names or atom numbers.
[8/1/99] HJB molecule.c
Add argument to CreateMoleculeBonds to force zapping
on connect.
[8/1/99] HJB molecule.h
Add argument to CreateMoleculeBonds to force zapping
on connect, add NullBonds to log requested bonds which
cannot be made.
[8/1/99] HJB mswin31.c
Use VERSION to construct window title.
[8/1/99] HJB outfile.c
Use VERSION to construct Postscript output file header.
[8/1/99] HJB rasmac.c
Use VERSION to report version on startup.
[8/1/99] HJB rasmol.c
Use VERSION to report version on startup.
[8/1/99] HJB raswin.c
Use VERSION to report version on startup.
[8/1/99] HJB script.c
Use VERSION to construct various output file headers.
[8/1/99] HJB x11win.c
Use VERSION to construct window title.
Changes from RasMol_2.6 to create RasMol_2.6_CIF:
[22/12/98] HJB Preliminary release of RasMol_2.6_CIF at
http://www.bernstein-plus-sons.com/software/rasmol
[19/12/98] HJB command.c
correct handling of internal help files under windows,
and allow for unix help files on a mac.
[18/12/98] HJB Makefile.in, Imakefile
Update for CIF support.
[09/12/98] HJB infile.c
Cummulative changes for fractional coordinates,
CIF.
[09/12/98] HJB command.c
Changes for alt, model labels, colour schemes,
CIF.
[09/12/98] HJB molecule.h
Cummulative changes for fractional coordinates,
new colour schemes, CIF.
[09/12/98] HJB molecule.c
Cummulative changes for fractional coordinates,
new colour schemes, CIF.
[09/12/98] HJB x11win.c
Update comments, menus and version text.
[09/12/98] HJB mswin31.c
Update comments, output file commentary.
[09/12/98] HJB outfile.c
Update comments, output file commentary.
[09/12/98] HJB script.c
Update comments, output file commentary.
[09/12/98] HJB rasmol.c
Update comments, output file commentary.
[04/12/98] HJB pixutils.c
Update comments, code to stripe bonds for alternate
conformers.
[04/12/98] HJB pixutils.h
Update comments, protytpes to stripe bonds for alternate
conformers.
[04/12/98] HJB rasmac.c
Update comments, adjust code for current Metrowerks
compiler.
[04/12/98] HJB raswin.c
Update comments, adjust code for current Metrowerks
compiler.
[04/12/98] HJB tokens.h
Update comments, tokens for alt, model colours.
[04/12/98] HJB transfor.c
Update comments, add code for alt, model colours.
[04/12/98] HJB transfor.h
Update comments, prototypes for alt, model colours.
[23/11/98] HJB abstree.c
Add code for %A, %M specifiers, divide u/l case.
[22/11/98] HJB cif_fract.c
New routine, derived from cif2pdb by H.J. Bernstein
and F. C. Bernstein.
[22/11/98] HJB cif_fract.h.
New header for cif_fact.c.
[22/11/98] HJB cif_stx.c
New routine, derived from P. Ellis CBFlib parser.
[23/11/98] HJB render.c
Update comments, add code to stripe bonds for alternate
conformers.
[23/11/98] HJB repres.c
Update comments, add code to stripe bonds for alternate
conformers.
[09/09/98] HJB cif_ctonum.c
New routine, derived from ciftbx by S. R. Hall
and H. J. Bernstein.
[09/09/98] HJB cif_ctonum.h
New header for cif_ctonum.c.
[18/08/98] HJB cif.h
New header for cif.c, derived from CBFlib by P. Ellis
and H. J. Bernstein.
[18/08/98] HJB cif.c
New routine derived from CBFlib by P. Ellis and
H. J. Bernstein.
[14/08/98] HJB rasmol.c
Added hooks for termio for Linux. These changes
are similar to, but not identical to the FreeBSD hooks.
See the linux conditionals. -- H. J. Bernstein
Other Changes
The complete version 2 change history is in the directory ChangeLog
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