PEAKIN: Insert Peak Sites into a Bdf

Author: Jim Stewart, Department of Chemistry, University of Maryland, College Park, MD 20742, USA

PEAKIN inserts peak sites into a bdf in the same format as PEKPIK. This permits the by-passing of the Fourier map and PEKPIK calculations.

File Assignments

Reads symmetry and atom list from the input archive bdf

Writes a bdf containing peak sites to the file pek

Example

PEAKIN

peak .5484 .6379 .1533 8.0

peak .3977 .5132 .2303 8.0

peak .2541 .5710 .6016 8.0

peak .4152 .6943 .4956 8.0

peak .3185 .6696 .6318 8.0