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Name

marStrategy - Predicts spots and calculates best data collection strategy.

Synopsis

marStrategy [ -h ] [ -s SPACEGROUP ] [ -r RESOLUTION ] [ -P PHI_SLICE PHI_TOTAL ] [ -ax A B C ] [ -an ALPHA BETA GAMMA ] [ FILE ]

Description

marStrategy calculates the best data collection strategy from an orientation matrix in marIndex format. The program reads a keyworded input file (file_name.amp). The format of this file is compatible with the relevant keywords for marIndex with some extensions. The program can be run stand-alone but usage within the graphical user interface automar is highly recommended. automar gives a good visual representation of the most interesting tables.

Options

-h
Print usage information.
-s SPACEGROUP
Spacegroup number.
-r RESOLUTION
Maximum resolution to be used for strategy calculation.
-p PHI_SLICE PHI_TOTAL
Make prediction covering PHI_TOTAL degrees and analyse results in slices of PHI_SLICE degrees.
-ax A B C
Cell axes a, b, c.
-ang ALPHA BETA GAMMA
Cell angles.
FILE
Read diffraction parameters from file FILE. The parameter file can be taken directly from output of program marIndex. It is called <name>.amp. You still have to specify the total phi range to be covered and the size of phi slices for analysis. Typical usage is: marStrategy marStrategy.ctrl.

Keywords

SPAC*egroup <number> or <name>
Space group of crystal.
Default: SPACEGROUP 1 (triclinic)

LATT*ice <name>
One of "aP", "mP", "mC", "mA", "mB", "mI", "hP", "hR", "oP", "oC", "oI", "oF", "tP", "tI", "cP", "cI", or "cF". Obsolete when SPACEgroup given.
Default: LATTICE aP

CELL <a> <b> <c> [<alpha> <beta> <gamma>]
Unit cell parameters in Ang, deg.
Default: Angles all 90.0 deg.

DIST*ance <dist>
Distance crystal to detector in mm.
Default: DISTANCE 100.0

WAVE*length <lambda>
Wavelength of radiation.
Default: WAVELENGTH 1.54178

MOSA*icity <mosa>
Mosaic spread of crystal in degrees.
Default: MOSAICITY 0.0

CHI <chi>
CHI angle in degrees.
Default: CHI 0.0

OMEG*a <omega>
OMEGA angle in degrees.
Default: OMEGA 0.0

TWOT*eta <chi>
2-Theta angle in degrees.
Default: TWOTHETA 0.0

RESO*lution <max> [<min>]
Resolution limits in Angst.
Default: RESOLUTION LIMITS 2.0 999.

HKL*limits <hmax> <kmax> <lmax>
Maximum hkl values used for prediction.
Default: Get from resolution limits.

BEAM*center or CENT*er <xcen> <ycen>
Center of beam in x and y (pixels).
Default: Half plate diameter.

PIXE*lsize <pixelsize>
Pixelsize in mm.
Default: PIXELSIZE 0.150

PHI START <phi_beg> RANGE <dphi> TOTAL <total_phi>
Starting PHI, PHI range for prediction and analysis and total PHI range to be covered.
Default: PHI START 0.0 RANGE 10.0 TOTAL 360.0.

SCAN <size>
No. of pixels in image in 1 dimension. Use one of 8 formats: 1200, 1600, 1800, 2000, 2300, 3000 or 3450.
Default: SCAN 1200

ORIE*ntation <phi_x> <phi_y> <phi_z>
Orientation angles of crystal in marIndex notation.
Default: ORIENTATION 0.0 0.0 0.0

AXES <l1> <l2> <l3>
Direction of the orientation angles in marIndex notation.
Default: AXES 1 2 3

Input Files

The program requires the input file in the local directory.

Output Files

The program produces the output file MARSTRATEGY.LP.

Examples

Example of file contents of the input parameter file:

cell79.4 79.4 38.1
spacegroup89
wavelength1.54179
distance90.00
orientation36.378 -11.994 -10.211
axes3 2 -1
phi start0.0
phi oscillation10.0
phi total360.0
scanmode1200 x 1200
pixelsize0.150 0.150
beamcenter600.0 600.0

See Also

automar, marIndex, marPredict, marProcess

Author

Claudio Klein, marXperts GmbH, Norderstedt,

Germany

Copyright

© Copyright 1997-2003 marXperts GmbH, Norderstedt, Germany

Address

marXperts GmbHPhone: +49 - (40) - 529 884-0
Werkstr. 3 FAX: +49 - (40) - 529 884-20
D-22844 Norderstedt - GERMANYinfo@marXperts.com
www.marXperts.com

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