dahist calculates a distance-angle map for an A...B-C interaction, giving both the A-B-C angle map and the A-B distance histrogram as output.
dahist <HISTORYfile> <OUTPUTfile> <sp1> <sp2> <maxdist> [-triplet a b c] [-frames n] [-mindist d]
<HISTORYfile>is the name of the DL_POLY HISTORY file
<OUTPUTfile>is the name of the DL_POLY OUTPUT file
<sp1>is the integer index of the species possessing atom 'a' in the interaction
<sp2>is the integer index of the species possessing atoms 'b' and 'c' in the interaction
<maxdist>is the maximum allowable distance for a-b for it to be considered
Although this is enough to run dahist, at least one triplet of atoms muse be specified with the
Stop calculating after processing n frames.
Specifies a minimum allowable distance for the atoms a-b, below which they will not be considered (default = 0.0).
-triplet a b c
Add a triplet a-b-c to the calculation. Note that if multiple triplets are defined these contribute to the same distance-angle map - if separate maps are required for each triplet the code must be called individually for each.
Given an input HISTORY file
results.HISu, then output files are as follows:
results.dahistNNAAMMBBCC.hist : histogram of the a-b distances found in the calculation
results.dahistNNAAMMBBCC.surf : distance angle map of the a-b-c interaction in three column format (distance, angle, histogram value) with a blank line separating each angle