On Jun 21, 2004, at 17:36, Warren DeLano wrote:
Konrad,
There are several options for loading map data into PyMOL now:
XPLOR (format=xplor)
CCP4 (format=ccpy)
O/BRIX (format=brix)
Good to know! At least the CCP4 one is documented, but being a binary
format, it's a bit of a pain to use.
You can also bypass the file entirely and load an orthogonal "ChemPy
brick"
into PyMOL via NumPy. Example code for this can be found in
That sounds a lot better!
examples/devel/brick01.py. Note that you must use a PyMOL build that
included numeric Python in order for this to work (the RPMs and Linux
binaries do not have it, so you may need to build from source using the
_PYMOL_NUMPY define). There's also a "ChemPy Map" approach, which
expects
opaque packed C float data.
Well... My choice is PyMOL 0.86 under Linux with NumPy (but 0.86
doesn't seem to have the ChemPy Brick stuff yet), or 0.95 under MacOS
(the hybrid build, without NumPy). So I am out of luck... and I can't
mess around with installations at the moment.
I'll see if I can get CCP4 format to work in a reasonable amount of
time...
<rant>
Why can't the crystallography community agree on one file format and
document it properly?
</rant>
Konrad.
