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<HTML>
<HEAD>
<TITLE>Direct Access to RS232 Controllers</TITLE>
</HEAD>
<BODY>
<H1>Direct Access to RS232 Controllers</H1>
<P>
Usually serial ports are accessed by SICS through David Maden's
SerPortServer program which then communicates with a terminal server
box through the TCP/IP network. This limits the amount of control over
the controller. If more control is required, the RS232 controllers can
be accessed directly from SICS through the terminal server, thereby
bypassing the SerPortServer program. Please note, that these two modes
of operation are mutually exclusive: a given port can either be
accessed through the mechanism described here OR through
SerPortServer.
</P>
Before being able to use this system, the RS232 controller has to be
configured into SICS as described in the hardware initialization
section through the following command in the initialization file:
<pre>
MakeRS232Controller name terminalserver port
</pre>
For example:
<pre>
MakeRS232Controller hugo psts213 3004
</pre>
name is the SICS name for the controller, terminalserver is the name
of the terminal server the device is connected to and port is the port
number at which the terminal server publishes the RS232 channel to
which the device is connected. This is usally the port number plus 3000.
</p>
<p>
Now various commands are available for interfacing with the RS232
controller. In the following description the SICS name of the
controller is replaced by the symbol rs232name.
<dl>
<dT>rs232name sendterminator
<dD>prints the current terminator used when sending data to the device
as hexadecimal numbers.
<dT>rs232name sendterminator h1h2..hn
<dD>sets the current terminator used when sending data to the device
to the characters described by the hexadecimal numbers h1 to hn. The
numbers are in the format 0xval, where val is the hex number.
<dT>rs232name replyterminator
<dD>prints the current terminator expected to terminate a response
from the device as a hexadecimal number.
<dT>rs232name replyterminator h1h2..hn
<dD>sets the current terminator expected to terminate a response from
the device to the characters described by the hexadecimal numbers h1
to hn.
The numbers are in the format 0xval, where val is the hex number.
<dt>rs232name timeout
<dd>prints the current timeout when waiting for a reponse from the
device.
<dt>rs232name timeout val
<dd>sets the timeout for waiting for responses from the device. The
value is in microseconds.
<dt>rs232name send data data data
<dd>sends the remainder of the line to the RS232 device and waits for
a response terminated with the proper reply terminator specified. This
commands waits at maximum timeout microseconds for a response. If a
valid response is obtained it is printed, otherwise an error message
occurs.
<dt>rs232name write data data data
<dd>writes the remainder of the line after write to the device without
waiting for a response.
<dt>rs232 available
<dd>checks if data is pending to be read from the device.
<dt>rs232 read
<dd>reads data from the device.
</dl>
</p>
</BODY>
</HTML>

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<HTML>
<HEAD>
<TITLE>Autocloud</TITLE>
</HEAD>
<BODY>
<H1>Autocloud</H1>
<P>
With the advent of position sensitive detectors in X-ray and neutron
diffraction the problem arises how integrated reflection intensities
may be extratcted from the collected volumes of data. Typically a
series of frames is measured while rotating the crystal under
investigation in omega. Autocloud implements a novel approach for the
extraction of reflection intensities from such data. Other currently
used integration packages use a UB-matrix to predict the position of a
reflection on the detector and then integrate the intensity in a box
around the predicted position. In contrast autocloud tries to
determine reflection
positions and intensities directly from the data. In order to do so a
template matching algorithm is used. One advantage of this approach is
that crystals with magnetic or incommensurate structures can be easily
analysed. Typically packages for intensity integration do not have
facilities for predicting such reflections. The other advantage is ease
of use. Data analysis with autocloud requires only two steps:
Integration followed by indexing.
</P>
<h2>Running Autocloud</h2>
<p>
The syntax is:
<pre>autocloud options datafile
</pre>
The following options are known:
<dL>
<dt>-a val
<dd>Selects the algorithm to use. The following algorithms are
currently supported:
<dl>
<dt>max
<dd>perform only a local maximum search
<dt>template
<dd>Perform template matching. This is the default.
<dt>cross
<dd>Perform template matching using the cross correlation function.
</dl>
<dt>-b AAxBBxCC
<dd>For the evaluation of the initial template a preliminary box size
is needed. This can be specified through this option. Three values
separated by the character 'x' are required, one for each dimension in
the order x, y, z.
<dt>-d val
<dd>After the correlation of the data volume with the template another
maximum search is started in order to locate the reflections. In order
to suppress spurious peaks, a minimum steepness of the candidate peak
can be set with the -d option.
<dt>-e val
<dd>Some systems store frames a single files. With the -e option the
end file number of the frame files can be set.
<dt>-m val
<dd>When the maximum search only option is set a, a threshold is
required for suppressing spurious peaks. This threshold can be set
with the -m option.
<dt>-o file
<dd>Redirects output to the file name specified. By default all output
is written to stdout.
<dt>-s val
<dd>Some systems store frames a single files. With the -s option the
start file number of the frame files can be set.
<dt>-t type
<dd>This option sets the type of the data file. Currently understood
are:
<dl>
<dt>sxd
<dd>For NeXus data from SXD at ISIS.
<dt>trics
<dd>For NeXus data files from TRICS, SINQ
<dt>debug
<dd>An internal format used during software testing.
</dl>
<dt>-v val
<dd>Increases the verbosity of the output.
</dl>
</p>
<h2>The Autocloud Algorithm</h2>
<p>
The autocloud algorithm has the following steps:
<ol>
<li>Location of strong peaks for template evaluation.
<li>Background Subtraction.
<li>Evaluation of a template for volume matching.
<li>Correlation of the template with the data volume.
<li>Location of maxima in the correlated data.
<li>Integration of the reflections found.
</ol>
</p>
<h3>Location of Strong Peaks for Template Evaluation</h3>
<p>
This is basically a local maximum detection scheme. A local maxima
must be the strongest intensity within a 7 by 7 by 7 volume. All
maxima smaller then 10% of the largest maximum found are discarded.
</p>
<h3>Background Subtraction</h3>
<p>
Background subtraction is done with essentially the same algorithm XDS
uses. For each x, y coordinate in the frame values are summed along
the third dimension. Points belonging to a local maimum are
excluded. The background
for this x,y coordinate is then the average of the values
summed. The data volume is then corrected for the background with
these values. This works well as long as the assumption holds that the
background varies mostly across the detector and not much with the
third dimension.
</p>
<h3>Template Evaluation</h3>
<p>
The template to be used for template matching later on is calculated
by summing all local maxima first. Then the limits of the reflection
are calculated for each scanline using the Lehmann-Larsen
algorithm. The reflection thus found is scaled to a value of 1 and
used as the template.
</p>
<h3>Template Matching</h3>
<p>
For the actual correlation of the template with the data two variantes
can be used: Normal simple correlation or cross correlation.
</p>
<h3>Peak Detection</h3>
<p>
This is again a local maximum detection within a 7 by 7 by 7
box. Another criterium for the supression of wrong identifications is
a minimum steepness. This means that the candidate local maximum must
at least be higher by a certain amount (the steepness) then the points
at the border of its 7 by 7 by 7 box.
</p>
<h3>Peak Integration</h3>
<p>
A scale factor is calculated for each candidate reflection between the
data and the template. The intensity is derived from this scale factor
and the standard deviation is calculated as the squared difference
between the scaled template and the data. This scheme is the same as
learnt profile fitting as described by Ford for the 1- and 2d cases.
</p>
</BODY>
</HTML>

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<HTML>
<HEAD>
<TITLE>TRICS PSD Peak Search</TITLE>
</HEAD>
<BODY>
<H1>TRICS PSD Peak Search</H1>
<P>
For almost any measurement at TRICS a UB matrix has to be determined
beforehand. In order to do this a couple of peak must be located by
some means. This section describes how the computer can help in
finding an initial set of peaks.
</P>
<p>
The algorithm is quite simple: It consists of a big loop over ranges
of the four circle angles two theta, omega, chi and phi. At each
position a counting operation is performed. Then peaks are located on
all three detectors through a local maximum search. For this, the
<a href="lowmax.htm">local maximum search</a> module is used.
If a candidate
peak is found, it is refined in omega and written to a file. The
tricky bit is the adjustement of the local maximum search parameters
in order to minimize false maxima caused by a spicky background or
powder lines.
</p>
<p>
The peak search facility need a lot of parameters in order to
operate. This includes angle ranges, count parameters and the maximum
search parameters. Commands are provided for adjusting these
parameters. The general operation of these commands follow a pattern:
typing the command alone prints the current values of the
parameters. In order to set new values the command name must be typed
plus new values for all the parameters listed by this command. An
Example:
<pre>
ps.sttrange
</pre>
prints the range in two theta for the peaksearch.
<pre>
ps.sttrange startval endval step
</pre>
sets new values for the two theta range and prints them afterwards.
The following commands are provided:
<dl>
<dt>ps.sttrange
<dd>adjustment of the two theta range for the peak search.
<dt>ps.omrange
<dd>adjustment of the omega range for the peak search.
<dt>ps.chirange
<dd>adjustment of the chi range for the peak search.
<dt>ps.phirange
<dd>adjustment of the phi range for the peak search.
<dt>ps.countpar
<dd>adjustment of the counting parameters for the peak search.
<dt>ps.scanpar
<dd>adjustment of the parameters used by ps.scanlist for scanning
located peaks. See below.
<dt>ps.maxpar
<dd>Adjusts the maximum finding parameters for the peak search. These
parameters need some explanation:
<dl>
<dt>window
<dd>window is the size of the quadratic area which will be searched
around each point in order to determine if it is a local maximum.
<DT>threshold
<dd>This is a minimum intensity a candidate local maximum must have
before it is accepted as a peak. The value given is multiplied
with the average counst on the data frame before use. This threshold
is the strongest selection parameter.
<dt>steepness
<dd> A candidate peak should drop of towards the sides. This is
tested for by checking if the pixels on the borders of the local
maximum detection window are below maximum value - steepness.
<dt>cogwindow
<dd>In order to refine the peaks position a center of gravity
calculation is perfomed. For this calculation pixels within the
cogwindow around the candidate peak position are considered.
<dt>cogcontour
<dd>In order not to base the COG calculation on background pixels,
only pixels above cogcontour * maxvalue are used for the
calculation. With the spicky background at TRICS .5 seems a good value.
</dl>
<dt>ps.list
<dd>lists all parameters for the peak search.
<dt>ps.listpeaks
<dd> lists all the peaks already found.
<dt>ps.run filename
<dd>starts the peak search and stores peaks identified in file
filename.
<dt>ps.continue
<dd>continues a peak search which was interrupted for one reason or
another.
<dt>ps.scanlist
<dd>performs an omega scan for each reflection found in the current
peak list.
</dl>
</P>
</BODY>
</HTML>

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<HTML>
<HEAD>
<TITLE>TRICS PSD Data Analysis</TITLE>
</HEAD>
<BODY>
<h1>TRICS PSD Data Analysis</h1>
<p>
As of now two packages are provided:
<ul>
<li>A data analysis package based on <a href="xds.htm">XDS</a>.
<li>An experimental package based on a
novel <a href="auto.htm">volume matching </a> approach.
</ul>
</P>
</BODY>
</HTML>

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<h2><a name="Commands">TASMAD Commands</a></h2>

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<HTML>
<HEAD>
<TITLE>TRICS specific Count and Scan Command </TITLE>
</HEAD>
<BODY>
<H1>PSD-TRICS Count and Tricsscan Command</H1>
<P>
Two special commands have been defined for TRICS with a PSD:
<dl>
<dt>count <tt>mode preset </tt>
<dd>counts with all three detectors. The parameter mode defines which
counting mode is used, supported are <b>preset</b> for counting up to a
preset monitor or <b>timer</b> for counting for a specified time intervall.
The second prameter preset is either the preset monitor or the preset
counting time, depending on the mode choosen. Both parameters are
optional, if they are notc specified values from the last run will be used.
count does not store any data.
<dt>tricsscan <tt>start step np mode preset</tt>
<dd>This command creates a new data file and then performs a scan in omega,
storing meausured data after each step. <tt>start step np</tt> define the
scan range in omega. Start is the start position, step the step width to
use and np is the number of steps to do. The optional parameters mode and
preset have the same meaning as in the count command described above.
Mode and preset how data is collected at each step in omega.
<dt>psdrefscan filename step np mode preset
<dd>reads reflection HKL values from file filename and performs
tricsscans for each reflection. These will be done eith step width
step, the number of steps np with counting mode mode and a preset of
preset. These parameters have the same meaning as described above.
</dl>
</P>
</BODY>
</HTML>

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<HTML>
<HEAD>
<TITLE>TRICS Data Analysis with XDS</TITLE>
</HEAD>
<BODY>
<H1>TRICS Data Analysis with XDS</H1>
<P>
A set of programs exist for TRICS data analysis which have been derived from
the XDS package designed and written by Wolfgang Kabsch. Due to the different
diffraction geometry at TRICS the program had to be subdivided. Data Analysis
with this system requires four steps:
<ol>
<li>Location of strong diffraction spots with the program <b>spots</b>.
<li>Indexing of diffraction spots and refining of a UB matrix with programs of
your choice.
<li>Integration of the diffraction spots with the program <b>reflex</b>.
<li>Optionally, reflections collected in various runs can be merged
with the program <b>xscale</b>.
</ol>
The main limitation of this software is that only reflections at normal
lattice positions can be analysed. Magnetic or superstructure reflections
will not be integrated due to the fact that XDS uses predicted reflection
positions for integration and has no facilities to predict either magnetic
or superstructure reflections.
</P>
<h2>LEGAL STUFF</h2>
<p>
The programs <b>spots</b>, <b>reflex</b>and <b>xscale</b> are no
official versions of XDS. The responsability for these programs lies
with PSI and not with Wolfang
Kabsch. Binaries of the above mentioned programs may be distributed, but
according to an agreement with Wolgang Kabsch the source code may not be
redistributed. If you are interested in an official version of XDS, please
contact Wolgang Kabsch directly.
</p>
<h2><b>Spots</b> and <b>reflex</b> Control File</h2>
<p>
The programs <b>spots</b> and <b>reflex</b> both require a control file
to be specified as a command line parameter. The format of this control
file resembles a Windows .ini file and is common for both programs. The syntax
is: keyword = value.
</p>
<h2>Running <b>spots</b></h2>
<p>
The purpose of <b>spots</b> is to search for strong diffraction spots
in the data and write them out in a format suitable for
indexing. spots can be started by typing:
<pre>
spots controlfile
</pre>
at the unix command prompt. All necessary parameters live in the
control file. spots recognizes the following keywords in the control
file:
<dl>
<dt>numfiles
<dd>The number of files to process.
<dt>fileXX
<dd>Replace XX by the number of the file. For instance file00 is the
first file to process. The value for this keyword is the filename to
process.
<dt>numdetectors
<dd>The number of detectors to process. TRICS can have up to three
detector banks, if the electronics group finally makes them available
by an act of grace.
<dt>det1dist, det2dist, det3dist
<dd> The respective distances of the detectors from the sample
positions.
<dt>det1x, det2x, det3x
<dd>The number of pixels each detector supports in the x-direction.
<dt>det1y, det2y, det3y
<dd>The number of pixels each detector supports in the y-direction.
<dt>
<dt>det1pixx, det2pixx,det3pixx
<dd>The size of a detector pixel in x-direction in mm for each detector.
<dt>det1pixy, det2pixy,det3pixy
<dd>The size of a detector pixel in y-direction in mm for each
detector.
<dt>wavelength
<dd>The neutron wavelength.
<dt>bifile
<dd>Switches on the writing of reflection positions converted to
bissecting positions as from a normal four circle diffractometer. The
value is the name of the file to which to write the list.
<dt>nbfile
<dd>Switches on the writing of reflection positions converted to
normal beam positions as from a normal beamdiffractometer. The
value is the name of the file to which to write the list.
<dt>xyzfile
<dd>Switches on the writing of reflection positions in XYZ format. The
value is the name of the file to which to write the list.
</dl>
bifile, nbfile or xyzfile are choices. Chhose the one which fits best
with your preferred indexing program.
</p>
<h2>Indexing and UB Matrix Refinement</h2>
<p>
For indexing a variety of programs are available:
<ul>
<li>The ancient combination of index and rafin from ILL. For a
description see the four circle single detector section.
<li><b>orient</b> A modern indexing program extracted from Difrac. It
has originally been written by R. A. Jacobsen, Ames Research
laboratory. orient will not only index the reflections found and
determine a UB matrix. It will also refine the UB matrix based on the
reflections given to it and tries to determine the space group as
well.
</ul>
</p>
<h3>Running <b>orient</b></h3>
<p>
In order to start orient, type <b>orient</b> at the unix prompt. A
selection dialog for the file type will show up. Select 2, then give
the path to the file created with the spots option bifile. You will
also be asked for the neutron wavelength. The following dialogs are
self explaining. When orient finishes, the new UB matrix can be found
in either the LPT1 or printer.out file.
</p>
<h2>Running <b>reflex</b></h2>
<p>
<b>reflex</b> is controlled through the same style control.ini file as
used by spots. The options specified for <b>spots</b> have to be
present in the control file for reflex as well. Additionally the
following options are required:
<dl>
<dt>ub1, ub2, ub3
<dd>The three rows of the UB-matrix as determined by one of the
indexing programs.
<dt>axis=0 0 -1
<dd>These are the coordinates of the rotation axis in XDS's own
coordinate system. Leave this at the values stated,
everything else is shit if you are using TRICS.
<dt>beam=0 1 0
<dd>These are the coordinates of the incoming neutron beam in XDS's own
coordinate system. Leave this at the values stated,
everything else is shit if you are using TRICS.
<dt>polarisation=.5 1 0 0
<DD>Some values for handling X-ray polarisation. Leave at the values
given.
<dt>spacegroup
<dd>Set this to the space group selected. Expected is the number of
the space group as given in the international tables.
<dt>divergence
<dd>The beam divergence. See below for a comment.
<dt>mosaic
<dd>The crystal mosaic. mosaic and divergence together determine the
size of the box in reciprocal space which will be integrated for each
reflection. reflex writes a representation of the integration box and
of the reflection to its output file (PROFIT.LP). Inspect this
carefully. If reflections are cut of in the reflection box or the
reflection box is to large, modify these values in order to achieve a
good fit. As more experience is gathered, the instrument scientist
will be able to provide you with reasonable defaults for these values.
</dl>
reflex is run by typing <b> reflex control.ini</b> at the unix
prompt. control.ini is the name of the control file. PROFIT.LP is the
main log file which shows what has been done. PROFIT.HKL is a binary
file holding the reflections integrated.
</p>
<h2>Running <b>xscale</b></h2>
<p>
xscale has not been modified since it has been received from
W. Kabsch. Therefore the original documentation, reproduced below is
still valid.
<pre>
C***********************************************************************
C********************** DESCRIPTION OF FILES ***************************
C***********************************************************************
C *
C XSCALE.INP (formatted sequential) *
C ========== *
C *
C This file contains the input parameters you have to provide to run *
C the XSCALE program.(free format) *
C *
C line # DESCRIPTION OF INPUT PARAMETERS *
C *
C 1 Resolution shell limits (Angstrom). Only the high resolution*
C limit of each shell is given. Up to NRES (20) resolution *
C shells will be accepted. The shell limits must be specified *
C in decreasing order. The resolution shells are used to *
C report statistical properties of the data sets as a function*
C of resolution. *
C 2 Space group number and unit cell parameters *
C (Angstrom and degrees) *
C 3... Each line describes a reflection file used for scaling *
C and contains the following items: *
C >Optional control character - or * of the following meaning *
C -: ignore this data set (this line will be skipped) *
C *: put all data sets to the same scale as this one; *
C default is the first data set. *
C >File name of data set used for scaling. *
C The name must not be longer than 50 characters and *
C intervening blanks are not allowed. *
C >File type must be one of the three following keywords *
C DIRECT: the file is of type XDS.HKL as generated by XDS. *
C UNIQUE: the file is of type UNIQUE.HKL as produced by XDS.*
C OLDHKL: the ASCII file consists of free format records *
C H,K,L,INTENSITY,SIGMA *
C The standard deviation SIGMA may be omitted and *
C is estimated then as SIGMA=0.1*INTENSITY *
C Reflection data files of type UNIQUE or OLDHKL *
C may be unsorted and the reflection indices need *
C not be the asymmetric indices. This simplifies *
C the scaling of data sets generated by other *
C programs than XDS. *
C >Resolution window for accepting reflections from this file *
C low resolution limit (Angstrom) *
C high resolution limit (Angstrom) *
C >Frame separation (mandatory for data sets of type DIRECT) *
C specifying the maximum number of frames between FRIEDEL- *
C pairs to be included in the estimated anomalous intensity *
C difference. *
C >Number of batches (optional for data sets of type DIRECT) *
C This number gives the number of subdivisions of the *
C rotation range covering the data set. Typically, it is *
C the total rotation range divided by 2.5...5 degrees, but *
C should not exceed a value of 36. This leads to at most *
C 9*36=324 scaling factors for a single data set. The total *
C number of scaling factors from all data sets together *
C must not exceed the value given by "MAXFAC" (1000). *
C >SAVE=file-name (optional); default file-name is XSCALE.HKL *
C The type of the SAVE-file produced is UNIQUE. Symmetry *
C related reflections from input data sets sharing the same *
C SAVE-file are used after scaling to estimate a mean *
C intensity, an anomalous intensity difference, and their *
C standard deviations. Scaling factors for each data set *
C are determined from all symmetry related reflections *
C regardless whether they go to different SAVE-files. *
C *
C***********************************************************************
C *
C XSCALE.LP (formatted sequential) *
C ========= *
C *
C This file contains the printed messages and results from running the *
C XSCALE-program. *
C *
C***********************************************************************
C *
C Description of XSCALE input file format of type DIRECT as produced *
C by XDS. *
C *
C XDS.HKL (unformatted direct access) *
C ======= *
C *
C The corrected reflection intensities are saved on this unformatted *
C direct access file of record length 68 bytes for each reflection. *
C The file is sorted with respect to the unique reflection indices. *
C This means: *
C For each reflection with the original indices H,K,L all symmetry *
C equivalent indices are generated including Friedel related ones. *
C Among all these indices we choose the unique reflection indices *
C HA,KA,LA in the following order: HA is the largest H-index, among *
C those with the same HA-value select those with the largest K-index *
C which is KA, and finally the largest L-index which is called LA. *
C The unique indices HA,KA,LA thus found are packed into a 32-bit *
C word KEY=(LA+511)+(KA+511)*1024+(HA+511)*1048576 . *
C The reflections are then sorted in growing values of KEY. *
C *
C Record structure *
C *
C 16bit-WORD # CONTENTS *
C 1 HA (The last record is indicated by HA=10000) *
C 2 KA HA,KA,LA are the unique reflection indices. *
C 3 LA Any two reflections have the same unique *
C indices if and only if they are related by *
C symmetry. (HA,KA,LA are integer*2) *
C 4 H Original reflection indices H,K,L. *
C 5 K H,K,L are integer*2. *
C 6 L *
C 7 S Identifying number of symmetry operator used *
C to go from original to unique indices. *
C (integer*2). A negative sign indicates that *
C a mirror operation has been applied. This *
C information may be useful if a special *
C treatment for anomalous differences is *
C required which goes beyond the method of *
C the XDS-program. *
C 8 IPEAK Percentage of observed reflection intensity. *
C A value less than 100 indicates either a *
C reflection overlap or bad spots in the profile*
C 9 ICORR Percentage of correlation (integer*2) between *
C observed and expected reflection profile. *
C 10,11 FFADD LP-corrected intensity of this reflection *
C obtained by straight summation of counts *
C within spot region ( background subtracted). *
C The intensity is also corrected for radiation *
C damage and absorption. (real*4) *
C 12,13 SDADD Standard deviation of FFADD.(real*4) *
C 14,15 RLP Reciprocal LP-correction factor (real*4) *
C 16 ABSCAY Combined absorption and decay correction *
C factor*1000 (integer*2). *
C In case you want to remove this calculated *
C correction, divide intensities and standard *
C deviations by ABSCAY/1000.0 . *
C 17 IALFA IALFA and IBETA (both integer*2) are polar- *
C 18 IBETA coordinates of the spindle axis in units of a *
C hundreth of a degree. The lab coordinates of *
C the spindle axis are: *
C Ux=sin(BETA)*cos(ALPHA) *
C Uy=sin(BETA)*sin(ALPHA) *
C Uz=cos(BETA) *
C where ALPHA=IALFA/5729.578, *
C BETA =IBETA/5729.578. *
C 19 IFRM Frame number at diffraction of this reflection*
C (integer*2) *
C 20 PHI Calculated spindle position for this *
C reflection at diffraction in units of a *
C hundreth of a degree. (integer*2) *
C 21 IX, Calculated detector x- and y-coordinates for *
C 22 IY this reflection at diffraction in units of a *
C tenth of a pixel times 512.0/NX and 512.0/NY, *
C respectively. NX, NY are the numbers of pixels*
C along the detector X- and Y-axis. *
C IX,IY are integer*2. *
C 23-28 S0 Laboratory coordinates of direct beam wave- *
C vector ( rec. Angstroem). S0 points from the *
C x-ray source towards the crystal. *
C 29-34 S1 Laboratory coordinates of scattered beam wave-*
C vector. Length is 1.0/lambda (rec. Angstroem) *
C S0 and S1 are real*4 arrays of length 3. S1 *
C points from the crystal towards the detector. *
C At diffraction, laboratory coordinates of the *
C reflection H,K,L are: S1(.)-S0(.) *
C *
C***********************************************************************
C *
C Description of XSCALE input file format of type UNIQUE as produced *
C by XDS. *
C *
C UNIQUE.HKL (formatted sequential) *
C ========== *
C *
C DESCRIPTION OF SHORT OUTPUT FILE *
C *
C Symmetry related reflections are averaged and written with *
C FORMAT(3I5,4E12.4). Each record consists of *
C *
C HA,KA,LA,INTENSITY,STANDARD DEVIATION OF INTENSITY, *
C ANOMALOUS INTENSITY DIFFERENCE,STANDARD DEVIATION OF DIFFERENCE *
C *
C where HA,KA,LA are the unique reflection indices. The file is sorted *
C with respect to these unique reflection indices. The last record *
C is indicated by HA=10000. *
C Unobserved ANOMALOUS INTENSITY DIFFERENCE and its STANDARD DEVIATION *
C are both set to zero. *
C *
C***********************************************************************
</pre>
xscale can be started by typing <b>xscale</b> at the unix
prompt. Please note that xscale expects an input file named XSCALE.INP
in the current directory.
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