Author: Syd Hall, Crystallography Centre, University of Western Australia, Nedlands 6907, Australia
LISTFC lists reflection data from the bdf in packed or unpacked format.
LISTFC formats reflection data from the bdf in packed (only the fastest-varing Miller index is listed ind 1 ) or unpacked (all indices are listed ind 3 ) formats. LISTFC does not sort the reflection data so that the listed order is determined by the order of the data on the bdf.The sort order must be entered ( ord hkl ) if the program has not been run. SORTRF must be run again if a different list order is required.
In packed mode (the default ind 1 ) the first item listed is the fastest-varying hkl index. Reflections are listed in blocks with medium-varying and slow-varying indices constant. Each block is separated by a header line describing these indices.
The unpacked mode ( ind 3 ) is particularly useful for listing data which is not sorted or or contains Friedel indices. It may also be used list the reflection data for input to other applications. The repetition of reflection columns on a "page" is controlled with the wid and lin options. If only one reflection is needed per line the wid should be set to a value just greater than the columns needed for data in one line. If no headers are needed then lin should be set to a value greater than the total number of reflections. The reflection data may also be output to the punch line file using the pun option.
The output line is used to specify which items are to be listed, and in what order. Commonly listed items may be specified using the alphabetic codes hkl , frel , fcal , sigf and phi . Alternatively, items may be specified using the directory ID numbers listed in the BDF section at the back of this manual. Use of the ID numbers enables the user to list any item present in lrrefl: of the bdf. The only restriction to specifying items is that hkl must be first. The number of items specified may not exceed ten (10). Note that the reflection code (i.e., RCODE) may be output as a flag via a control parameter on the LISTFC line (field 4). If the RCODE flag is requested, then this is considered by the program as an additional item. The flag symbols may be changed by use of field 8 of the LISTFC line. When the output line is not entered the default items are: hkl frel fcal sigf .
The format line is used to specify the dimension and the nature (real or integer) of the numbers listed. The order of the input formats is assumed to be identical to the items on the output line. Note that only one format code is input for the Miller indices whether it is packed mode or not.
Two types of formats are permitted: the integer format of the general form 'Inn' and the floating-point format of the format 'Fnn.m'. As with normal usage, the 'nn' integer specifies the maximum number of digits permissible for the output number, and 'm' is the number of digits to the right of the decimal point. 'nn' also specifies the number of characters reserved for an item and therefore the relative spacing of the numbers.
When the format line is not entered, the default formats to match the default output line are: I5 I5 I5 I3.
The pscale line is used to scale items before printing. The scales entered on this line are in the identical order to the output line. These scales are particularly useful when 'I' formats are used to make the listing as compact as possible. For example, an item such as frel with the value 'xy.z' can be scaled up by 10.0 and listed as the integer'xyz', thus saving one digit for each occurence on the line. These scales may also be used to convert an item stored on the bdf into a value suitable for publication. For instance, the structure factor phase is stored on the bdf as cycles (1 cycle = two pi). The user may wish to list the phase in millicycles by specifying a scale of 1000., or in degrees by specifying a scale 360.
If the pscale line is not entered, the default scales are set to comply with default output line at: 1. 10. 10. 10.
Standard default options will provide a packed listing of hkl frel fcal sigf(without rcode flags). The width of printed reflection is 18 characters, so that 6 reflections will be listed on each line of 120 characters. The RCODE for each reflection will be translated into a print character rcode=1 a blank; rcode=2 a '<' character; rcode=3 an 'e'.