|X-GEN Manual, Section 5||MULIST (merged-reflection ascii)||File Formats|
The MULIST is an ascii file with the following format:
h k l stl I s(I) I+ s(I+) I- s(I-) flag
h k l stl F s(F) F+ s(F+) F- s(F-) flag
and has the name or logical name or environment variable MULIST. In this notation s() means sigma() and stl means sin(theta)/lambda.
The "makemu" program reads the scale file SCALEIN to get scale factors for the individual intensity measurements and to figure out which observations the user wants to skip. The flag value ranges from 0 to 63 and is the oring of the following conditions:
|bit #||condition for off||condition for on|
|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+ > 0||Mean I+ <= 0|
|5||Mean I- > 0||Mean I- <= 0|
Here I+ means the mean intensity of the primary observations, I- is the mean intensity of the Bijvoet observations, and so on. Therefore, the flag can take on the following values:
|0||acentric; I+ measured and > 0; I- measured and > 0.|
|1||centric; I measured and > 0.|
|2||acentric; I+ measured and > 0; I- not measured.|
|4||acentric; I- measured and > 0; I+ not measured.|
|9||centric; I measured and <= 0.|
|16||acentric; I+ measured and <= 0; I- measured and > 0; > 0.|
|24||acentric; I+ measured and <= 0; I- measured and > 0; < 0.|
|28||acentric; I+ measured and <= 0; I- not measured.|
|32||acentric; I+ measured and > 0; I- measured and <= 0; > 0.|
|40||acentric; I+ measured and <= 0; I- measured and > 0; < 0.|
|42||acentric; I+ not measured; I- measured and <= 0.|
|56||acentric; I+ measured and <= 0; I- measured and <= 0.|
If "makemu" is being asked to calculate Fs rather than Is, negative intensities are reported with F = 0 and sigma(F) = 9999. Any of the instances where either the primary or the Bijvoet observation is missing results in the same value being reported for F, F+ , and F-; and the same value is also reported for sigma(F), sigma(F+), and sigma(F-).
Thus the following is a valid line in a mulist of Fs:
1 3 1 0.0243 62.48 0.30 62.48 0.30 62.48 0.30 2
for which the flag value of "2" implies that I- is not measured, but the value for I+ and sigma(I+) is installed in all three slots.
The MULIST is initially created in a run of makemu or scalem. A group of MULISTs can be compared in the mukb facility.
|Written from:||scalem and makemu.|
Report bugs to Andy Howard at email@example.com or 312-567-5881.