This is part of the volumes module

Calculate a vector from the input positions with elements equal to one when the positions are in a particular part of the cell and elements equal to zero otherwise

Examples

Glossary of keywords and components

The atoms involved can be specified using

ATOMS	the group of atoms that you would like to investigate. For more information on how to specify lists of atoms see Groups and Virtual Atoms
BOX	the positions of four atoms that define spatial extent of the cavity. For more information on how to specify lists of atoms see Groups and Virtual Atoms

Compulsory keywords

SIGMA	the width of the function to be used for kernel density estimation
KERNEL	( default=gaussian ) the type of kernel function to be used

Options

SERIAL	( default=off ) do the calculation in serial. Do not parallelize
OUTSIDE	( default=off ) calculate quantities for colvars that are on atoms outside the region of interest
PRINT_BOX	( default=off ) write out the positions of the corners of the box to an xyz file
FILE	the file on which to write out the box coordinates
UNITS	( default=nm ) the units in which to write out the corners of the box