[[HKL2000 for Manias]]
HKL manualより抜粋
**Denzo IP [#fb63274d]
We would like to have some information about the output files *.x of Denzo .
Regular (film output file, Denzo _ip) imaging plate output format (i.e. the format you would
you to read in in FORTRAN) is:
format (3i4,i2,2f8.0,f7.0,f6.0,f6.0,2f7.0,f6.0,f8.0)
+h,k,l
+Flag 0 - full 1 - partial
+Intensity (F**2) by profile fitting
+σ of intensity (F**2)
+χ2 of profile fitting
+Intensity (F**2) by profile summation
+Cosine of incidence angle at detector
+Predicted pixel position of spot centroid (slow, fast) directions
+Lorentz, polarization, obliquity combined factor
Strength of averaged profile in arbitrary units
**Denzo York [#nc3151ee]
Alternative, (york output file, Denzo _york1) format is:
format (3i4,i2,2f8.0,f7.0,f6.0,f6.0,2f7.0,f6.0,f8.0)
+h,k,l
+Flag 0 - full 1 - partial
+Intensity (F**2) by profile fitting
+σ of intensity (F**2)
+χ2 of profile fitting
+Intensity (F**2) by profile summation
+Cosine of incidence angle at detector
+Predicted pixel position of spot centroid (slow, fast) directions
+Lorentz, polarization, obliguity combined factor
+Strength of averaged profile in arbitrary units
+Partiality (fraction of the intensity of the reflection extected in this image)
+Diffraction angle (degrees)
++The last may be very useful when preparing input to program SCALA
** って書いてあるけど、実際には・・・・・ [#bfd44eef]
かつてのCCP4BBにフカミタカアキさん（推定日本人）が質問をしたところにオトビンが反応したという貴重な記録が掲載されていた。
やっぱり、HKLマニュアルに掲載されている上記のフォーマットは間違っていたのだな。
*** そのまま添付（CCP4BB)フカミタカアキさんのしつもん [#daaf79fc]
> Does anyone know a real format of Denzo .x file?
>
> I found a discription in "HKL Q & A" section of the manual,
> but it's inconsistent with my output files. I think that
> there is a mistake in the answer.
>
> Here is part of the output file.
> I used the command "film york output file",
> so they are "Denzo_york1" format.
>
> 1 2 3 4 5 6 7 8 9
> 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890
> ------------------------------------------------------------------------------------------
> (...7 header lines truncated...)
> 8 26-104 0 1077.9 1077.9 0.00 215.7 0.912 18.0 3090.3 0.751 76.0 1.000 21.8
> 9 41-105 1 580.7 580.7 0.00 0.0 0.911 18.7 2600.6 1.172 0.0 0.303 19.9
> 8 -12-103 0 10145.8 10145.8 0.00 264.1 0.911 17.9 4354.6 0.354 6379.1 1.000 21.7
> (...many lines truncated ...)
> 13 -37 108 0 4.7 4.7 0.00 0.0 0.905 3988.3 5288.8 1.162 0.0 1.000 21.1
> 8 18 107 0 -5.2 -5.2 0.00 0.0 0.904 3991.3 3409.9 0.492 0.0 1.000 21.6
> 10 -22 108 0 -5.4 -5.4 0.00 0.0 0.904 3991.1 4754.4 0.699 0.0 1.000 21.8
> 999 18 17
> (...many lines truncated ...)
> ------------------------------------------------------------------------------------------
>
> It seems to have the format
> (3i4,i2,2f8.1,f7.2,f6.1,f6.3,2f7.1,f6.3,f8.1,f6.3,f6.1),
> and I assigned them as below.
>
> 3i4 : h,k,l
> i2 : partiality flag
> 2f8.1: 2 Intensities by profile fitting and summation
> f7.2: ??? always zero ?
> f6.1: sigma of Intensity ?
> f6.3: Cosine of incidence angle at detector
> 2f7.1: x,y coordinates of pred.
> f6.3: chi**2 of profile fitting ?
> f8.1: Strength of averaged profile
> f6.3: Partiality
> f6.1: Diffraction angle
>
> Are they correct? Then, what means that sigma is 0.0 as
> in the 2nd record?
>
***上記質問に対するオトビンの反応 [#o2bbb661]
This is the correct format. What have happend is that
profile fitting radius was set to 0. during integration.
BTW, if you _read_ such file in FORTRAN use format:
(3i4,i2,2f8.0,f7.0,f6.0,f6.0,2f7.0,f6.0,f8.0,f6.0,f6.0),
you _must_ not use number after decimal point in FORMAT
statement when you _read_ in fix format data in FORTRAN.
*** で・・・ [#a5f9a615]
実際にはsigIはどこのカラムなんでしょうか・・・。0.0が入る反射は信頼度が低いということで良いのでしょうか。打ち切りで０になっているのでしょうか。
