Author: Jim Stewart

Contact: Jim Stewart, Department of Chemistry,

University of Maryland, College Park, MD 20742, USA

The purpose of MESTAR is to allow the clearing of all calculated structure factor information from a bdf and the insertion of other phase and calculated structure factor information for any chosen reflections. For example, the origin and enantiomorph reflections preparatory to a FOURR, MEDENS MEPHAS run.

Method

Each reflection to have phi and Fc placed in the output bdf is supplied on a PHI input line. This reflection information is placed in ID 1700 and 1800 of logical record lrrefl: of the bdf. All other reflections have these two items set to voidflg:.

File Assignments

Reads input bdf

Writes output bdf

Example

title test of mestar 9 July 1990

compid LYXOSE

MESTAR

PHI 2 0 1 0

PHI 0 1 1 90

PHI 2 0 1 270

PHI 1 0 2 0

finish

In this example the origin and enantiomorph defining reflections are loaded into lrrefl:. The value of Fcal in each case is set to that of Fobs and the phases are set as shown. All other reflections are set to voidflg:, indicating that they are unknown.