[Chimera-users] Problem with volumetric data in XPLOR format

[matthias.gutmann at stfc.ac.uk]

Dear all,

                I'm trying to write volumetric data in XPLOR format in order to import it into
Chimera for displaying. The volumetric data set is a general volume data set, not necessarily
an electron density map. However, it keeps on failing as Chimera keeps on thinking there
are only 262 data values, whilst expecting 90601 numbers (which is the correct number).

I'm trying to write the XPLOR file in the format given on the CNS web page:

Format of CNS maps
The grid size of the map is determined by the GRID parameter in the FFT statement.

The following lines show the beginning of a typical electron density map file:

       2 !NTITLE
 REMARKS FILENAME=""
 REMARKS DATE:18-Jun-98  12:24:08       created by user:
     30       4      12      15       5      10      16       2      12
0.40960E+02 0.18650E+02 0.22520E+02 0.90000E+02 0.90770E+02 0.90000E+02
ZYX
      0
-0.97086E+00-0.49927E+00-0.82774E+00-0.13491E+01-0.57034E+00-0.71253E-01
-0.19491E+00 0.61017E+00 0.10064E+01-0.22888E+01-0.94020E+00 0.77451E+00
 0.57539E+00-0.31211E-01-0.27430E+00-0.36526E+00 0.34772E+00 0.81884E+00
-0.19954E+01-0.10117E+01 0.18038E+01 0.19008E+01 0.11886E+00-0.41646E+00
 0.47560E-01 0.48855E+00 0.57606E+00-0.22320E+00-0.12787E+01 0.47590E+00

....

   -9999
  0.2044E-09  0.9999E+00

Is this correct or is Chimera expecting a different format?

Looking forward to your replies!

Many thanks and best wishes,

Matthias
----------------------------------------------------------------------------------------------
Matthias Gutmann                                          Instrument Scientist SXD
Rutherford Appleton Laboratory              Phone: +44 (0)1235 44 6397
ISIS Facility                                                          Fax: +44 (0)1235 44 5200
Chilton Didcot                                                    Office : R3, 1.28
Oxfordshire OX11 0QX                                   Email: Matthias.Gutmann at stfc.ac.uk
UNITED KINGDOM


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