If you want to "roll your own"...
If you add the data_xxx line to make this a legal CIF, you should
be able to read it with ciftbx if you are working in a Fortran application
or CBFlib if you are working in a C application. You will find
a variety of CIF tools pointed to from the IUCr web site and from the
RCSB web site.
At 7:49 PM -0400 10/31/07, Zheng Zhou wrote:
>Hi,
>
>Could anyone give a quick hint for the Fortran format for the
>following structure factor mmCIF file? or Is there any easy program
>or better way to convert it? I think I need to skip first 3 columns.
>
>Thanks in advance.
>
>Joe
>
>loop_
>_refln.crystal_id
>_refln.wavelength_id
>_refln.scale_group_code
>_refln.index_h
>_refln.index_k
>_refln.index_l
>_refln.F_meas_au
>_refln.F_meas_sigma_au
>_refln.status
>1 1 1 2 0 0 617.50 5.41 o
>1 1 1 4 0 0 773.50 6.92 o
>1 1 1 6 0 0 62.30 3.19 o
>
>I am trying to view the electron density of a published structure. I
>downloaded the file from pdb and used cif2mtz in ccp4. I think the
>following output mtz is wrong.
>
>* Column Labels :
>
> H K L FREE FP SIGFP F(+) SIGF(+) F(-) SIGF(-) DP SIGDP I(+) SIGI(+)
>I(-) SIGI(-)
>
> * Column Types :
>
> H H H I F Q G L G L D Q K M K M
>
> * Associated datasets :
>
> 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1
>
> * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
>
> 88.0800 86.3600 80.7700 90.0000 95.7100 90.0000
>
> * Resolution Range :
>
> 0.00045 0.29217 ( 47.298 - 1.850 A )
>
> * Sort Order :
>
> 1 2 3 0 0
>
> * Space group = 'C 1 2 1' (number 5)
>
>
>
> OVERALL FILE STATISTICS for resolution range 0.000 - 0.292
> =======================
>
>
> Col Sort Min Max Num % Mean Mean Resolution
>Type Column
> num order Missing complete abs. Low
>High label
>
> 1 ASC -47 47 0 100.00 -1.4 17.9 47.28 1.85 H H
> 2 NONE 0 46 0 100.00 17.2 17.2 47.28 1.85 H K
> 3 NONE 0 43 0 100.00 16.4 16.4 47.28 1.85 H L
> 4 NONE 0.0 19.0 0 100.00 9.52 9.52 47.28
>1.85 I FREE
> 5 NONE 0.0 1566.0 50 99.90 162.85 162.85 47.28 1.85 F FP
> 6 NONE 0.0 82.1 50 99.90 9.49 9.49 47.28
>1.85 Q SIGFP
> 7 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 G F(+)
> 8 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 L SIGF(+)
> 9 BOTH ? ? 51373 0.00 ? ? - 999.00
>0.00 G F(-)
> 10 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 L SIGF(-)
> 11 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 D DP
> 12 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 Q SIGDP
> 13 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 K I(+)
> 14 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 M SIGI(+)
> 15 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 K I(-)
> 16 BOTH ? ? 51373 0.00 ? ? -999.00
>0.00 M SIGI(-)
>
>
> No. of reflections used in FILE STATISTICS 51373
>
>
>
> LIST OF REFLECTIONS
> ===================
>
> -47 1 1 0.00 0.00 0.00 ? ? ?
> ? ? ? ? ? ?
> ?
> -47 1 2 0.00 0.00 0.00 ? ? ?
> ? ? ? ? ? ?
> ?
> -47 1 3 17.00 0.00 0.00 ? ? ?
> ? ? ? ? ? ?
--
=====================================================
Herbert J. Bernstein, Professor of Computer Science
Dowling College, Kramer Science Center, KSC 121
Idle Hour Blvd, Oakdale, NY, 11769
+1-631-244-3035
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