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.
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:.
Reads input bdf
Writes output bdf
title test of mestar 9 July 1990
PHI 2 0 1 0
PHI 0 1 1 90
PHI 2 0 1 270
PHI 1 0 2 0
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.