The XENGEN package of programs processes and reduces the data from a Siemens area detector system. The final data is output onto a "MULIST" file. This file is read by ADDMUL and put into the lrrefl: of a bdf either as F(obs) or (obs). Friedel related reflections can be included in the same reflection packet or as separate packets. The mean values may be stored rather than the Friedel mates.

The items present on the input mulist file are as follows:

MULIST lrrefl:

word ID number Mnemonic Description

1 1 H Miller index h

2 1 K Miller index k

3 1 L Miller index l

4 2 STOL sinθ/λ

5 1302/1304 F2RL/FREL (rel) or F(rel)

6 1303/1305 SGF2/SIGF σ(REL) or σF(rel)

7 1302/1304 F2RL/FREL (rel) or F(rel) of positive Friedel mate

8 1303/1305 SGF2/SIGF σ(REL) or σF(rel) of +ve Friedel mate

9 1312/1314 F2FR/FFRI (rel) or F(rel) of negative Friedel mate

10 1313/1315 SF2F/SFFR σ(REL) or σF(rel) of -ve Friedel mate

11 FLAG Reflection status flag (description below)

The status flag is the decimal equivalent of OR'ing the six lowest bits of the word. The meanings of the bits are as follows:

Bit Meaning of "off" condition Meaning of "on" condition

0 acentric reflection centric reflection

1 I+ measurement made no I+ measurement

2 I- measurement made no I- measurement

3 mean intensity > 0 mean intensity <= 0

4 mean I+ value > 0 mean I+ value <= 0

5 mean I- value > 0 mean I- value <= 0

The items output depend on options selected and are as follows:

lrrefl: lrrefl:

word IDnumber Mnemonic Description

1 1 HKL packed HKL

2 2 STOL sinθ/λ

3 1302/1304 F2RL/FREL (rel) or F(rel)

4 1303/1305 SGF2/SIGF σ(REL) or σF(rel)

5 1308 RCOD reflection code (rcode)

If the options both and pak are selected on the ADDMUL line, the following items are output:

6 1312/1314 F2FR/FFRI (rel) or F(rel) of negative Friedel mate

7 1313/1315 SF2F/SFFR σ(REL) or σF(rel) of -ve Friedel mate

8 1318 RCDF rcode of Friedel mate

To be compatible with the ADDREF and SORTRF routines it is probably best to use the sep or separate packets option for the Friedel mates. SORTRF can then adjust indices and merge reflections consistent with other data sets for later merging of data.

Caution: If the TRANSF line is used, be sure the transformation maintains a right-handed cell. If it doesn't, then be sure to switch the Friedel mates using the sw option on the ADDMUL line.

Reads the input archive bdf

Writes reflection data to the output archive bdf

ADDMUL f both separate

transf 0. 1. 0. 1. 0. 0. 0. 0. -1.

reset input 8

Read both Friedel mates as F(rel) from a MULIST file assigned to line input device 8. The Friedel mates will be stored in separate packets on the output bdf. Miller indices will be transformed.

A. J. Howard "A Guide to Macromolecular X-Ray Data Reduction for the Nicolet Area Detector system: The Xengen System, Version 1.3", Genex Corporation, 16020 Industrial Drive, Gaithersburg, Maryland 20877 USA