C/C++ molec.modelling graphics libs. ??

Andrew Dalke dalke at ks.uiuc.edu
Thu Feb 27 10:21:08 EST 1997

nsr2 <NSR2 at le.ac.uk> asked about:
> shareware molecular modelling graphics libraries written in C or C++ to      
> run on UNIX - Xwindows (SUN or SG)?? 

  I'm not sure I know what you mean by "libraries."  We, for instance,
distribute a free visualization and analysis program (VMD,
http://www.ks.uiuc.edu/Research/vmd/) but it isn't designed for use as
a library.  It does come with full C++ source and precompiled binaries
for SGIs.
  The only library I know of, per se, is Molecular Inventor from SGI
(search www.sgi.com) for it.  It doesn't come with source, but the 
execution only environment is free.

> The libraries should allow me to display the molecules as well as
> providing calls to the mouse for manipulating the model.

  What do you mean by manipulating the model?  Simple transformations on
the whole molecule are done by pretty much everyone.  Only a few,
however, let you use the mouse to do things like rotate the side chain
of a given residue, or mutate part of the sequence (we don't, yet,
on the former and won't for a long while on the latter).

> Would it be worthwile to develop molecular modelling software in         

  It really just depends.  For instance, I would prefer a multi-
language solution mixing C++ and Fortran (perhaps with a bit of Python
or Tcl to glue it all together).  Others will and do disagree with
me, but I've found the mixed C++/Tcl model for VMD to be quite
useful and powerful.

						Andrew Dalke
						dalke at ks.uiuc.edu

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