NAME
     CalcDist - find short distances between atoms

SYNOPSIS
     CalcDist expr expr expr
	 ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 ) ( 0 | 1 )
	 [ name ] [ name ]

DESCRIPTION
     Find pairs of selected atoms that have a distance
     smaller than the one given as first argument, but are
     not connected over one or two bonds.

     Distances between residues that are closer in
     sequence than given by the second arument are not
     considered.

     The first option determines whether distances
     within structures or distances between atoms of
     different structures are desired.

     The second option determines whether a report with
     short distances is created.

     The third option determines whether a peak list
     (XEASY format) containing expected NOESY peaks
     is created. Only distances between atoms where the
     chemical shift is known (see ReadShift) lead to
     an entry in the peak list.

     The fourth option determines whether the found
     distances are added to the display as upper distance
     limits.

     Only distances that appear in a minimal number of
     structures given as third argument appear in the
     report and peak list.

     The optional last two arguments give the names of
     two properties, only pairs where the first atom has
     the first of these properties and the second atom
     has the second one are considered. The default
     corresponds to pairs where both atoms are selected.

     In the report produced by this command, a table of
     distances will be created for each set of molecules
     with the same structure. A '+' sign indicates that
     the short distance is present in the molecule
     corresponding to the column, a '*' marks the smallest
     of these distances. The '+' sign is replaced by a '5'
     for molecules 5, 15, 25, ... and by a '0' for
     molecules 10, 20, 30, ...

     This command supports groups.

EXAMPLE
     CalcDist 3.5 4 5 0 1 0 0

SEE ALSO
     SelectAtom, Group, ReadShift, RemoveDist

DATE
     981101
