Quality Control: Difference between revisions

Quality Control (view source)

927 bytes added , 23 January 2008

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   STRICT_ABSORPTION_CORRECTION=TRUE
   INPUT_FILE= ../xds_ip_2008/XDS_ASCII.HKL  XDS_ASCII 50 2.8
+=== script for generating XDSCONV.INP for rh and ip, preparing for SHELXC/D ===
+ cat > XDSCONV.INP<<eof
+ INPUT_FILE=D22-rh.ahkl
+ OUTPUT_FILE=D22-rh.hkl SHELX
+ FRIEDEL'S_LAW=FALSE
+ eof
+ xdsconv
+ cat > XDSCONV.INP<<eof
+ INPUT_FILE=D22-ip.ahkl
+ OUTPUT_FILE=D22-ip.hkl SHELX
+ FRIEDEL'S_LAW=FALSE
+ eof
+ xdsconv
+=== SHELXC and SHELXD ===
+ shelxc pulg<<eof
+ INFL  D22-ip.hkl
+ HREM  D22-rh.hkl
+ CELL 85.71 85.71 145.34  90 90 120
+ SPAG P6522
+ MAXM 2
+ eof
+ cat > pulg_fa.ins <<eof
+ TITL pulg_fa.ins MAD in P6522
+ CELL  0.98000   85.71   85.71  145.34   90.00   90.00  120.00
+ LATT  -1
+ SYMM -Y, X-Y, 2/3+Z
+ SYMM -X+Y, -X, 1/3+Z
+ SYMM -X, -Y, 1/2+Z
+ SYMM Y, -X+Y, 1/6+Z
+ SYMM X-Y, X, 5/6+Z
+ SYMM Y, X, 2/3-Z
+ SYMM X-Y, -Y, -Z
+ SYMM -X, -X+Y, 1/3-Z
+ SYMM -Y, -X, 1/6-Z
+ SYMM -X+Y, Y, 1/2-Z
+ SYMM X, X-Y, 5/6-Z
+ SFAC SE
+ UNIT   384
+ SHEL 999 3.3
+ PATS
+ FIND 8
+ MIND -1.5 -0.1
+ NTRY 100
+ SEED 1
+ HKLF 3
+ END
+ eof
+ shelxd pulg_fa