Find pairs

find_pairs is an API only function which returns a list of atom pairs. Atoms are represented as (model,index) tuples.

Can be restricted to hydrogen-bonding-like contacts. WARNING: Only checks atom orientation, not atom type (so would hydrogen bond between carbons for example), so make sure to provide appropriate atom selections.

API

list cmd.find_pairs(string selection1, string selection2, int state1=1, int state2=1,
    float cutoff=3.5, int mode=0, float angle=45)

ARGUMENTS

• cutoff = float: distance cutoff {default: 3.5}

• mode = integer: if mode=1, do coarse hydrogen bonding assessment {default: 0}

• angle = float: hydrogen bond angle cutoff, only if mode=1 {default: 45.0}

NOTE

Although this does a similar job like "distance", it uses a completely different routine and the "mode" argument has different meanings!

SEE ALSO

• distance
• Selection operators within, around and expand