minimage

Calculate minimum non-self imaged distance between atoms in specified masks.

minimage [<name>] <mask1> <mask2> [out <filename>] [geom] [maskcenter]

<name> Data set name.
<mask1> First atom mask.
<mask2> Second atom mask.
out <filename> File to write to.
geom (maskcenter only) If specified, use geometric center instead of center of mass.
maskcenter Calculate distance from center of masks instead of between each atom.

Data Sets Created:
<name> Minimum distance to an image in Ang.
<name>[A1] Atom number in mask 1 involved in minimum distance.
<name>[A2] Atom number in mask 2 involved in minimum distance.

Calculate the shortest distance to an image, i.e. the distance to a neighboring unit cell, as well as the numbers of the atoms involved in the distance. By default the distance between each atom in <mask1> and <mask2> is considered; if maskcenter is specified the center of the masks is used.