Plotting an XPLOR translation function without Mathematica

Mark A. Saper saper at UMICH.EDU
Wed Jun 26 23:46:11 EST 1996


> Rick Venable writes:
>
>   Another alternative is the freely available PGPLOT
>   subroutine library from  the Cal Tech Astronomy Dept.;
>   for anyone comfortable working in Fortran, a short
>   program can perform any required data format
>   transformations, and then plot the data all in one
>   process.  I've just begun using it for looking at data
>   derived from MD and Langevin simulations done with
>   CHARMM, and find many of the features of the library
>   (log scaling, contouring and imaging of 2-D data arrays,
>   histograms of binned or unbinned data) to be quite
>   useful.  For more details, see
>   
>   http://astro.caltech.edu/~tjp/pgplot/        OR
>    ftp://astro.caltech.edu/pub/pgplot/
>   
>   I should add that it supports X11, PostScript, and a
>   broad variety of other devices, and has been widely used
>   in the astronomy community for preparing figures for
>   publication.

This solution starts to really address the problem.  X-PLOR should output the
data for plotting in a very non-program-dependent format.  The data should be
easily importable to Mac or PC spreadsheets (for simple plots) or general
contouring programs.  

Another practical solution: X-PLOR could output the functions in "map" format
(doesn't it do that already?).  Then all one needs to do is feed it into one of
a variety of contouring programs to visualize the function.  Both the Munich
PROTEIN and British CCP4 packages do molecular replacement this way.  Both have
reasonably convenient tools for contouring maps.  Using Bill Furey's contour
program to quickly flip through sections on a workstation display may even be
better.  

-Mark
----------------------------------------------------------------------
Dr. Mark A. Saper                                      saper at umich.edu
Biophysics Research Division
University of Michigan                           Phone: (313) 764-3353
930 North University, Ann Arbor, MI 48109-1055     FAX: (313) 764-3323





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