Authors: Richard Alden & Jim Stewart

Contact: Jim Stewart, Department of Chemistry,

University of Maryland, College Park, MD 20742, USA

MERGDS transfers reflection data of an isomorph from the input archive bdf and either adds to, or replaces, data for the same isomorph on the bdf mer. If ADDREF has been executed prior to MERGDS then the output bdf will also contain these same bdf ID numbers. Otherwise, ADDREF should be executed after MERGDS. The program will tell the user whether this should be done.

Overview

The compound ID's for both input bdfs must be identical. Also, the input dataset ID, indicating the isomorph data to be processed, must match some dataset name found in lrddef: of bdf mer (the secondary input bdf). If the dataset ID also matches a dataset name in lrddef: of the input archive bdf (the primary input bdf), then the data corresponding to that name will be replaced by the data on bdf mer.

Checks are also made that:

1. The symmetry information found in lrsymm: be identical for both input bdfs. For example, symtry lines must have been submitted in the same order when STARTX was executed.

2. The lrscat: directories contain the same identification numbers (though the order of numbers may differ).

3. The output label record lrlabl: will consist of first, all prior labelling from the input archive bdf; second, all prior labelling from bdf mer; and, lastly, the label lines read in.

Interpolated scattering factors present in lrrefl: of either input bdf will not be transferred to the output bdf. Phase set information from the primary input bdf will be transferred to the output bdf.

The output lrrefl: packets will always have the items from the secondary input bdf appended at the end. If replacement of data has been specified, then all previous data corresponding to the isomorph will be removed.

File Assignments

Reads primary data from the input archive bdf

Reads secondary data from bdf mer

Writes merged data to the output archive bdf

Example

title MERGE PLATINUM WITH NATIVE P450 DATA.

MERGDS p450na p45pta =45pt01=