Thanks everybody for suggestiones, and Warren for fixing the problem. I
will see if we could generate some phimap not 65x65x65.
Ksushik, I don't know why your Delphi is working fine, here is my output
from load phimap, which it should be cause of the endianess:
PHIMapToStr: now starting phimap
PHIMapToStr: potential
PHIMapToStr: qdiffxas: qdiffxs4 with an improved surfacing routine
PHIMapToStr: j#
ObjectMap: Map Read. Range = -3388..... to 37....
Crystal: Unit Cell 1.000 1.000 1.000
Crystal: Alpha Beta Gamma 90.000 90.000 90.000
Crystal: RealToFrac Matrix
Crystal: 1.0000 0.0000 0.0000
Crystal: 0.0000 1.0000 0.0000
Crystal: 0.0000 0.0000 1.0000
Crystal: FracToReal Matrix
Crystal: 1.0000 0.0000 0.0000
Crystal: 0.0000 1.0000 0.0000
Crystal: 0.0000 0.0000 1.0000
Crystal: Unit Cell Volume 1.
Executive: object "map" created.
Best
Yu
===========================================
Yu Chen
Howard Hughes Medical Institute
Chemistry Building, Rm 122
University of Maryland at Baltimore County
1000 Hilltop Circle
Baltimore, MD 21250
phone: (410)455-6347
(410)455-2718
fax: (410)455-1174
email: [email protected]
===========================================
On Wed, 9 Jul 2003, Warren L. DeLano wrote:
> Okay, scratch that -- I fixed the problem, relying on "standard"
> Fortran unformatted IO conventions to automatically determine endianness
> and map size.
>
> PyMOL should now be able to read a PHI map of any dimensionality, so
> long as record size is implicitly and correctly specified in the map
> file. This may or may not be the case for ".phi" files written from C
> (for example, "fld2phi" is hard-coded for a 65x65x65 map, because the
> data block's record length specifier is hardcoded to be 0x10c304 =
> 65*65*65*4).
>
> Can someone send me a PHI map which is not 65x65x65 for testing
> purposes? Please include the associated PDB file for visual
> verification. Thanks!
>
> Looks like we'll need to push out another release sooner rather than
> later...
>
> Cheers,
> Warren
>
> --
> mailto:[email protected]
> Warren L. DeLano, Ph.D.
> Principal Scientist
> DeLano Scientific LLC
> Voice (650)-346-1154
> Fax (650)-593-4020
>
> > -----Original Message-----
> > From: [email protected] [mailto:pymol-users-
> > [email protected]] On Behalf Of Warren L. DeLano
> > Sent: Wednesday, July 09, 2003 2:20 PM
> > To: 'EPF (Esben Peter Friis)'; 'Kaushik Raha '; 'Yu Chen '
> > Cc: [email protected]
> > Subject: RE: [PyMOL] Electrostatic potential maps in PyMOL
> >
> > Yes, you have identified the problem: PyMOL 0.90 currently only reads
> > PHI files in one of the two endian formats (not sure if it is big or
> > little).
> >
> > The problem is, how it PyMOL to determine which format the incoming
> map
> > is in? The file format is so darn implicit, I haven't yet come up
> with
> > any effective way of doing it without risking a floating exception on
> > finicky hardware.
> >
> > Any ideas? If we can just determine the "enddian-ness" of the
> incoming
> > file, then the rest is a snap.
> >
> > Warren
> >
> > --
> > mailto:[email protected]
> > Warren L. DeLano, Ph.D.
> > Principal Scientist
> > DeLano Scientific LLC
> > Voice (650)-346-1154
> > Fax (650)-593-4020
> >
> >
> >
> >
> >
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>
