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resource.dat
Original Japanese manual, 29 March 1998, T. Higashi.
Translated from Japanese 5 June 2006 TH.
Contents
1) Overview
2) Syntax
3) Keyphrases
3-1. Crystal data
3-2. Crystal orientation
3-3. Image frames
3-4. Experimental conditions
3-5. Evaluation of integrated intensities
3-6. X-ray source
3-7. Mosaic spread
3-8. Geometry
3-9. Other parameters
3-10. Strategy of refinement
3-11. Scanner
3-12. Goniometer
Parameters and information required for data processing are stored in a file called
resource.dat. Most programs will update the resource.dat file upon completion. Items
written in the resource.dat file are usually minimum requirements; some items that are
not written are instead supplied by appropriate (or in some cases irresponsible!)
default values.
So what are the minimum requirements? Assume that we collect diffraction images with an
RAXIS-IV. The X-ray source is CuKa and the source, goniometer and detector are in a
typical geometry. The minimum requirements might be as follows:
Name of crystal: unknown
Scanner type: RAXIS-IV
Target element: Cu (or just specify the wavelength.)
Distance from crystal to detector: 100 mm
Coordinates of detector center: (150,150) mm
Template for frame files: test???.img
Then the resource.dat would contain the following:
crystal name: unknown
scanner: RAXIS-IV
target: Cu
crystal to detector distance: 100 mm
detector center: 150 150 mm
frame template: test###.img
These minimum reqirements are enough to start processing.
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The syntax of the resource.dat file is simple, with the format
keyphrase: value(s)
The end of each keyphrase must be a colon ':'. One line must contain one unit of
information. The values are usually single entities, but in some cases multiple values
are required, depending on the keyphrase.
The order in which the keyphrases appear in the file is not important, and the value
are not case-sensitive.
There are a few rare keyphrases that take no values, in some cases information may be
spread over multiple lines. An example of the former is
integrate in memory
(This phrase indicates that each frame image is read and processed entirely in memory.)
An example of the latter is
frame list:
1 0 2
2 2 4
3 4 6
end of frame list
(This example is used when the frames contain no header information specifying the
oscillation range. In the example, the oscillation range of frame #1 is 0-2°, and
that of #2 is 2-4°. When unit information is spread over multiple lines, the last
line must be an "end" line.)
Blank lines are allowed in the resource.dat file. Lines having the '%' or '!'
characters in the first column are comment lines. Note that comment lines are skipped
when the resource.dat file is read, and therefore disappear when the file is updated.
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crystal name: name of a crystal, or memo
cell: unit cell parameters.
6 values: a, b, c, α, β, and γ, items separated by one or more space characters.
All 6 values are required; none may be ommitted. Units of a, b, c are Å and those
of α, β, and γ are degrees. When standard errors are included, they are given in
parentheses, i.e. "Acta Crystallographica" style.
molecule: "macromolecule" or "small molecule"
Suitable default values for macromolecule or small molecule processing will be
chosen based on this keyword.
laue class: a Laue class symbol, one of
-1 | 2/m | mmm | 4/m | 4/mmm | 6/m | 6/mmm | -3 | -3m | -3m1 | -31m | m-3 | m-3m
lattice type: lattice type character, one of
P | A | B | C | I | F | R
crystal system: Name of the crystal system, one of
triclinic | monoclinic | orthorhombic | hexagonal | trigonal | tetragonal | cubic
formula: chemical or molecular formula
For example, C10H20. No spaces should appear within the formula.
Z value: Number of formula units per unit cell.
The chemical formula and Z value are only useful for small molecule samples. They are
necessary for some calculations, such as absorption corrections.
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rotation and x-ray axes: crystal axes parallel to, or nearest to, the spindle crystal
rotation axis and the incident X-ray direction. The axes are indicated by strings
that represent either a real axis name (+a | +b | +c | -a | -b | -c) or a
reciprocal axis name (+a* | +b* | +c* | -a* | -b* | -c*). Mixed use of real and
reciprocal axis names is allowed.
crystal missetting angles: crystal orientation angles φx, φy, and φz, in degrees.
"rotation and x-ray axes" and "crystal misssetting angles" may be given when the crystal
orientation is known beforehand. More commonly this information is produced by the
indexing process.
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frame template: frame filename template, e.g. demo###.img, or ../frame/abc???.osc.
Both full path and relative path specifications are allowed. Windows systems
normally expect the '\' (backslash) character as the folder separator, but
here either the forward-slash or backslash is allowed. The hash '#' or question-
mark '?' characters are used as wildcards to represent sequential numbers
representing the frame numbers.
present frame file: frame filename which is currently being processed.
This line is used by the programs to get the current framename. This value should
not normally be modified by the user.
present intensity file: intensity filename currently being processed.
This value is also not modified by the user.
frame list:
This keyphrase indicates that frame list information follows in subsequent
lines. This functionality is used when frames have no header and hence frame
information such as oscillation range must be supplied. Most modern instruments
provide frames containing full header information so this keyphrase is often
unused.
Frame infomation supplied by the following lines are
1. serial number of a framefile
2. oscillation start angle
3. oscillation end angle
4. center of detector, xcen and ycen, in mm
5. coupling constants, couplex and coupley, when Weissenberg
movement of detector is applied.
This information should be supplied one line per frame. For these 5 items, 1-3
are compulsory while the remainder (4-5) are optional. The detector center is
necessary when separate imaging plates are used and their detector centers
are significantly different. When omitted, the programs use information given
by the keyphrase "detector center".
End of frame list is shown by the "end of list" line.
An example of the frame list is
frame list:
1 0 3
2 3 6
3 6 9
end of frame list
It is possible to have the frame list in a different file and to include it.
In such case, use the following syntax:
frame list: "include filename"
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The information contained in this section is only for record keeping. These values are
not used in any calculations.
crystal size: sizex sizey sizez
crystal color: color name
crystal habit: shape of the sample crystal
experiment temperature: temperature in deg. C
collimator diameter: diameter in mm
exposure time per degree: exposure time in seconds per one degree
XG current: current of X-ray generator in mA
XG voltage: volotage of X-ray generator in mV
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measurement box parameters: nx ny nc mx my
These 5 integer values are measurement box parameters as used in the
MOSFLM package. Refer the following figure:
A-E--M---------------N--F-B
G-|-/-----------------\-|-H
| |/ \| |
| / \ |
|/| |\|
O | | P
| | peak | |
Q | | R
|\| |/|
| \ / |
| |\ /| |
I-|-\-----------------/-|-J
C-K--S---------------T--L-D
The 5 parameters are integers representing pixel units. Their definitions are:
nx=AB=CD, ny=AC=BD
mx=AE=FB=CK=LD, my=AG=IC=BH=JD
nc=AM=NB=AO=BP=CQ=CS=DR=DT
The peak area is defined by the inner area of the figure. The background is
defined by the outer area of the figure. The border separating the peak and
background areas is a buffering line and is not included in the intensity
calculations.
nx and ny must be odd numbers, in order to define the center of the measurement
box. mx, my, nc have no such restriction.
For example, box parameters 17 15 6 2 2 give the following figure, where the
peak area is shown by '.', background area by '+' and border lines by '*'.
+ + + + + + + + + + + + + + + + +
+ + + + + + + + + + + + + + + + +
+ + + + * * * * * * * * * + + + +
+ + + * . . . . . . . . . * + + +
+ + * . . . . . . . . . . . * + +
+ + * . . . . . . . . . . . * + +
+ + * . . . . . . . . . . . * + +
+ + * . . . . . . . . . . . * + +
+ + * . . . . . . . . . . . * + +
+ + * . . . . . . . . . . . * + +
+ + * . . . . . . . . . . . * + +
+ + + * . . . . . . . . . * + + +
+ + + + * * * * * * * * * + + + +
+ + + + + + + + + + + + + + + + +
+ + + + + + + + + + + + + + + + +
[Modified for fine-slice method] added by TH 2006 June
[Peak defined by ellipsoid]
The measurement box defintion given above is the exactly that of the MOSFLM package
and it has been used for the "wide-slice" method. When the "fine-slice" method was
developed, the above definition was found to be impractical, so the definition
has been updated.
The currently adopted measurement box is:
+ + + + + + + + + + + + + + + + +
+ + + + + + + + + + + + + + + + +
+ + + + + + + + . + + + + + + + +
+ + + + + . . . . . . . + + + + +
+ + + + . . . . . . . . . + + + +
+ + + . . . . . . . . . . . + + +
+ + + . . . . . . . . . . . + + +
+ + . . . . . . . . . . . . . + +
+ + + . . . . . . . . . . . + + +
+ + + . . . . . . . . . . . + + +
+ + + + . . . . . . . . . + + + +
+ + + + + . . . . . . . + + + + +
+ + + + + + + + . + + + + + + + +
+ + + + + + + + + + + + + + + + +
+ + + + + + + + + + + + + + + + +
The box is obtained this way:
1. Let aa, bb, a, and b be nx/2, ny/2, nx/2-mx, and ny/2-my, respectively.
2. Let x and y be the distance calculated from the center of the measurement box.
3. The peak area is defined as (x*x)/(a*a) + (y*y)/(b*b) ≤ 1.
4. The background area is defined as pixels with |x| ≤ aa and |y| ≤ bb and which
are outside of the peak area.
5. Parameter nc is not used.
[Background defined by ellipsoid]
When two spots appoach diagonally, the relatively large background areas at the four
corners of the box may cause an undesirable situation. To avoid this, an alternative
measurement box can be defined as follows.
* * * * * * * * + * * * * * * * *
* * * * + + + + + + + + + * * * *
* * * + + + + + . + + + + + * * *
* * + + + . . . . . . . + + + * *
* + + + . . . . . . . . . + + + *
* + + . . . . . . . . . . . + + *
* + + . . . . . . . . . . . + + *
+ + . . . . . . . . . . . . . + +
* + + . . . . . . . . . . . + + *
* + + . . . . . . . . . . . + + *
* + + + . . . . . . . . . + + + *
* * + + + . . . . . . . + + + * *
* * * + + + + + . + + + + + * * *
* * * * + + + + + + + + + * * * *
* * * * * * * * + * * * * * * * *
This box is obtained this way:
1. Let aa, bb, a, and b be nx/2, ny/2, nx/2-mx, and ny/2-my, respectively.
2. Let x and y be the distance calculated from the center of the measurement box.
3. The peak area is defined as (x*x)/(a*a) + (y*y)/(b*b) ≤ 1.
4. The background area is defined as pixels with (x*x)/(aa*aa) + (y*y)/(bb*bb) ≤ 1
and which are outside of the peak area.
5. Points outside of the background area are not included in intensity calculations.
I have tested both boxes but I could not decide whichi is better. Weak point
of the latter box is that reliability of background intensity is reduced because
of relatively small number of background sampling points.
In the current integration programs, the user can select one of the above background
methods by choosing the appropriate program arguments.
intensity evaluation method: any of the following 5 phrases
box sum [simple sum of pixel intensities]
regional profile fitting [Rossmann's regional profile fitting]
profile fitting [same as above]
local profile fitting [standard profile from surrounding spots]
seed-skewness method [seed-skewness method (Bolotovsky et al.)]
'integration evaluation method' is only valid for the wide-slice method.
For fine-slice frames, there is no choice of integration method; only the
'box sum' method is applicable.
(a) Rossmann's regional profile method
The detector surface is divided into 5 regions. Standard profiles are generated for
each region and integrated intensities are calculated using these standard profiles.
The 5 regions are:
region 1: d > resolution limit x 2.236
region 2: outside of region 1 and x > xcen, y > ycen
region 3: outside of region 1 and x < xcen, y > ycen
region 4: outside of region 1 and x > xcen, y < ycen
region 5: outside of region 1 and x < xcen, y < ycen
where (xcen,ycen) is the detector center.
(b) local profile method
A standard profile of any spot is generated by stronger spots surrounding
that particular spot. Currently, N spots with I > 1σ(I) are used. N is
given by the keyphrase "local profile generating spots:".
(c) seed-skewness method
The size of the measurement box for a spot is generated by the pixel intensity
distribution of the spot. Evaluation of the integrated intensity is the same as in
the box sum method. For details of the seed-skewness method, see Bolotovsky,
White, Darovsky & Coppens(1995). J. Appl. Cryst. 28, 86-95.
measurement box type: fix, alpha12 or "tangential pt pr"
This keyphrase is related to the size of the measurement box. "fix" indicates
a fixed-size measurement box everywhere on the detector surface. "alpha12"
indicates that the box size is enlarged in proportion to the Kα1-Kα2 splitting
of a spot. Moreover, the choice of "alpha12" generates two measurement boxes,
one at the center calculated for Kα1 and the other at Kα2. The logical OR of
the two peak areas is used for integration. This box enlargement is only done
when "intensity evaluation method" is "box sum". Selection of any profile
fitting forces the use of a fixed measurement box.
The default value of this keyphrase is 'alpha12'.
The keyword "tangential" is a special value. When the mosaic spread of a sample
crystal is large, e.g. 2-3°, diffraction spots tend to be expanded also along the
2θ-constant direction (tangential direction), and the diffraction pattern may
take on the look of a preferred-orientation powder sample. In these cases, an
ordinary box can not accomodate the elongated spots. A tangential box has edges
that are parallel to the 2θ-constant direction (tangential direction) and the
2θ-increasing direction (radial direction). Their lengths are determined
by the equations:
nt = nx' + dist * pt
nr = ny' + dist * pr
where nt and nr are lengths of a measurement box along the tangential and
radial directions, pt and pt are constants corresponding to increasing
rates of length and supplied by the "tangential pt pr" key, and nx' and ny'
are nx and ny of the measurement box parameters. Dist is distance of the spot
from the detector center and is proportional to the d* length. Therfore the size
of the tangential measurement box is enlarged in proportion to the d* value.
spot size: approximate spot size in mm
Two values along x- and y-directions are required. These sizes are used
to evaluate spot overlap. Default values are 0.5 0.5 mm.
resolution limit: resolution limit for integration, in Å.
maximum two-theta: 2θ limit for integration, in degrees. This is an alternative
expression of the above resolution limit.
inner resolution limit: lower resolution limit for integration, in Å.
minimum allowed overload pixels: number of allowed overload pixels within a spot.
If overloaded pixels exist in a spot, the program will not treat the spot as
overloaded if the number of overloaded pixels is less that this value.
The default value is 0.
minimum allowed underloaded pixels: number of allowed pixels with zero intensity.
Default value is 0.
integration in memory
This keyphrase has no value. When this keyphrase is given, an entire frame
image is read in random access memory, and integration is done. If this
keyphrase is not given, a frame image is read line by line.
This keyphrase was useful when cpu memory was tight. Now that computer memory
is plentiful, this keyphrase is no longer useful.
shared memory: spring8 or normal
This indicates use of unix shared memory to store frame image in memory.
This phrase is no longer valid.
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target: element symbol of target material. Cu, Mo, or SR.
Cu or Mo specifies the target element, and hence indicates wavelength as well.
SR indicates a synchrotron X-ray source, where the wavelength must be entered
explicitly. When the target element is neither Cu nor Mo, the target should be
specified as SR and the wavelength explicitly specified.
wavelength: wavelength of source X-ray, in Å.
When the target is given as Cu or Mo, wavelength is taken from the wavelength
database, so that this keyphrase is unnecessary.
wavelength alpha_1_2: λ(Kα1) λ(Kα2)
When target is given as Cu or Mo, this keyphrase is unnecessary.
energy resolution: Δλ/λ
When target is Cu or Mo, the energy resolution is calculated as
|λ(Kα1)-λ(Kα2)|/λ(Kα).
monochromator material: Graphite or CMF
This keyword is only necessary for the two materials listed. If mirrors or a Kβ
filter are used, this keyword should be removed and the two-theta value set to 0.
monochromator two-theta: monochromator 2θ angle in degrees. This value is used for the
polarization factor calculation. When a Kβ filter is used, this angle should be
0. For mirror optics without a monochromator, again this value should be 0. The
default assumes that the monochromator material is graphite, and the 2θ angle
is calculated.
monochromator d value: interplanar distance of the monochromator material in Å.
This keyphrase can be replaced with "monochromator two-theta".
linear polarization factor of SR:
Linear polarization factor of synchrotron radiation J is defined as
J=(Iσ-Iπ)/(Iσ+Iπ), where Iσ is the intensity of a horizontally polarized
X-ray and Iπ is that of a vertically polarized X-ray.
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mosaic spread: effective mosaic spread of a sample crystal in degrees. Normally the
X-ray beam crossfire is set to 0. This effective mosaic spread includes the
effect of beam crossfire. Default is 0.5°.
horizontal beam crossfire: divergence angle of incident X-ray along the horizontal
direction. Default is 0.
vertical beam crossfire: divergence angle of incident X-ray along the vertical
direction. Default is 0.
Note: The approximate values for mosaic spread with a CuKα X-ray source and a
graphite monochromator are as follows:
mosaic spread of sample crystal: ~0.1°
horizontal beam crossfire: ~0.3-0.4°
vertical beam crossfire ~0.2°
energy resolution ~0.002
Therefore, the effective mosaic spread should be 0.3-0.4°. It is safe to use a value
of 0.5 as a default.
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detector center: xcen ycen (mm)
Center of detector, or more logically, the coordinates of a point defined by
a line passing through the crystal and normal to the detector. For a well-
adjusted diffractometer, this point agrees with the trace of the direct beam.
crystal to detector distance: distance, in mm.
The distance between center of the crystal and the detector center.
cylinder radius: cylinder radius in mm, when a cylindrical detector is used.
The radius is independent of the above distance. Usually "cylinder
radius" and "crystal to detector distance" are the same, but there is no
restriction that this be true.
coupling constants: horizontal and vertical coupling constants (mm/°).
When Weissenberg geometry is used for data collection, the horizontal and vertical
coupling constants are the ratio of detector movement to spindle angle rotation.
When these are written in the frame header, this keyphrase is not used.
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detector shift vector: detector shift parameters, Dx, Dy, Dz (mm)
The "detector center" and "crystal to detector distance" are treated as constants,
virtually modified by these three vectors. Dx and Dy are the adjusted offsets of the
detector center (xcen,ycen) and Dz is that of distance. This value is automatically
entered and updated after refinement.
detector setting angles: Dα, Dβ, Dγ (°)
Adjustable (refine) values of detector rotation angles along the x-, y-, and z-axes.
This value is automatically entered and updated after refinement.
source missetting angles: slight rotation angles applied to the incident X-ray
vector, s0α,s0β,s0γ
A current restriction is that s0α=s0γ=0. Only s0β has a non-zero value, which is
equal to the so-called spindle inclination angle. This line is automatically
entered and updated after refinement.
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refinement list:
The programs refosc (with -g option) and fs_collect read these refinement lists
and do refinement sequentially according to the refinement conditions given
here. The strategy starts from the keyphrase "refinement list:" and ends
with "end of refinement list".
Each refinement condition is written in a line, consisting of
Resolution limit (Å)
Number of refinement cycles
List of refinement parameters
"List of refinement parameters" is a list of brevity codes, indicating
parameters to be refined in the refinement cycle. The brevity codes are
CELL | ROT | DSHIFT | DIST | CENT | DROT | SROT | RADIUS | WAVE.
These codes are separated by commas; no space is allowed in the "List of
refinement parameters".
CELL Unit cell parameters, a b c α β γ. The number of free
variables depends upon the symmetry of unit cell.
ROT Crystal rotation angles φx, φy, φz.
DSHIFT Detector shift parameters, Dx, Dy, Dz
DIST Refine Dz separately, of 3 parameters of DSHIFT
CENT Refine Dx and Dy only (first 2 parameters of DSHIFT)
DROT Detector rotation angles, Dα, Dβ, Dγ.
SROT Source rotation angles, s0α, s0β, s0γ.
RADIUS Cylinder radius (when cylindrical detector is used)
WAVE Wavelength, but not advised unless SR source and ambigious
wavelength
Current default refiment list for small molecule is
refinement list:
1.5 5 cent
1.5 5 cent
1.5 5 rot,cent
1.0 5 cell,rot,cent,dist,drot,srot
1.0 5 cell,rot,cent,dist,drot,srot
0.8 5 cell,rot,cent,dist,drot,srot
0.8 5 cell,rot,cent,dist,drot,srot
end of refinement list
and that for macromolecule is
refinement list:
3.0 5 rot,cent
2.5 5 cell,rot,cent,dist,drot,srot
2.5 5 cell,rot,cent,dist,drot,srot
2.0 5 cell,rot,cent,dist,drot,srot
2.0 5 cell,rot,cent,dist,drot,srot
end of refinement list
The strategy can be written in a separate file and included by the
description:
refinement list: "include file name"
(Back to Contents)
scanner: Scanner code. Allowed are:
RAPID Rigaku RAXIS-RAPID or RAXIS-RAPID-II
RAPIDF Rigaku RAXIS-RAPID with fixed chi goniometer
RAXIS2 Rigaku RAXIS-II
RAXIS4 Rigaku RAXIS-IV or RAXIS-IV++
RAXIS7 Rigaku RAXIS-VII
RAXISCS Rigaku RAXIS-CS
RAXIS-HR Rigaku RAXIS-HR
RAIXS-HR-Q Rigaku RAXIS-HR with quarter-chi goniometer
MERCURY Rigaku MERCURY CCD diffractometer
AFC7-MERCURY Rigaku MERCURY on AFC7 goniometer
JUPITER Rigaku JUPITER CCD diffractometer
JUPITER40 Rigaku JUPITER40
SATURN Rigaku SATURN
SATURN70 Rigaku SATURN70
SATURN92 Rigaku SATURN92
SCX-MINI Rigaku SCX-MINI diffractometer
DIP MacScience DIP IP diffractometer
QUANTUM ADSC QUANTUM diffractometer
ADSC ADSC CCD diffractometer at SPring-8
OXFORD Oxford CCD diffractometer at SPring-8
BAS2000 Fuji BAS2000 IP scanner
BAS2000D Fuji BAS2000 IP scanner recorded in 10-bit mode
UNKNOWN unknown detector
* BAS2000 and BAS200D are offline scanners. In order to process data
recorded on BAS2000, BAS2000D and UNKNOWN, additional information
described below is required.
scan order: a string representing scan order. Allowed strings are
+H+V | -H+V | +H-V | +V+H | -V+H | +V-H | -V-H
where H and V indicate horizontal and vertical directions.
When the fast-varying direction is horizontal and the slow-varying
direction is vertical, put H first and V last. The sign shows the
scan direction as
+H: horizontal scan, left to right
-H: horizontal scan, right to left
+V: vertical scan, bottom to top
-V: vertical scan, top to bottom
In RAXIS4 or RAPID case, this line is +H+V, though unnecessary.
pixel size: pixel size in mm along vertical direction
pixel size aspect ratio:
(pixel size along horizontal)/(pixel size along vertical)
record length: record length in pixels
number of records: number of records
bits per pixel: number of bits per pixel
data type: either linear or log
This specifies type of pixel intensity, linear data or log data.
byte swap Specify when image data format is swapped. This line has no value.
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goniometer definition:
This keyphrase and the following lines up to "end of goniometer
definition" define a goniometer. There are 3 sub-keyphrases as:
goniometer name: name_of_goniometer
crystal circle: axis_name nx ny nz angle offset start_angle end_angle
detector circle: axis_name nx ny nz angle offset start_angle end_angle
Number of "crystal circle" keyphrases may be 1-3, depending upon freedom of
the goniometer. "detector circle" may be omitted when the detector is not
on the goniometer.
The definitions of nx, ny, nz and angle are a little bit complicated and
tricky. Usually, the rotational freedom of a goniometer is defined by its
rotation axis. In the present scheme, the rotation axis is described by a
rotated z-axis. For example, "0 1 0 90" indicates that the rotation axis is
the z-axis rotated by 90° along the (0 1 0) vector, ie. the rotation axis
is the x-axis. The merit of this notation is clear when defining the kappa-axis
of a kappa goniometer: if the alpha angle of the kappa goniometer is 55°, then
the kappa-axis is simply defined by 0 1 0 55. Another merit is that this
notation allows expression of slight misadjustment of a goniometer. For
example, if the kappa goniometer has a slight misadjustment in fixing the
kappa-axis by 0.01°, this scheme notation gives simply 0 1 0 55.01.
The offset, start_angle and end_angle parameters are related to goniometer
rotation angles. Among them, start_angle and end_angle indicate the movable
range of the goniometer axis, but they are not used in any calculation.
The order of goniometer axes should be phi, chi and omega. Note that in the
case of a kappa-goniometer, the name "kappa" should be avoided and the name
"chi" used instead.
The syntax of "detector circle" is exactly the same as that of "crystal circle",
but the name of the axis should be "2theta".
An example for the RAXIS RAPID is
goniometer definition
goniometer name: RAPID
crystal circle: phi 0.0 1.0 0.0 0.000000 0.000000 -360.0 720.0
crystal circle: chi 0.0 1.0 0.0 90.000000 0.000000 -16.0 55.0
crystal circle: omega 0.0 1.0 0.0 0.000000 0.000000 -85.0 265.0
end of goniometer definition
This goniometer definition is designed to allow almost any type of
goniometer. But, substantially, the scanner name defines goniometer. So,
usually "goniometer definition" is not compulsory.