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find

find "env",{"all"|{<name>|<number>} [, ...]},x,y,z,radius

This command serves to find something. The first parameter defines what DISCUS shall find. "env" DISCUS finds the environment around a given position. This environment consists of all atoms that are closer than a given radius.

The last four parameters define the position whose environment is to be found, and the maximum bond length in Angstroem. The second to last but four parameter(s) define which of the surrounding atoms are to be included in the environment. If the second parameter is "all" all atoms are included in the environment, else only those atoms specified by <name> or <number> of the scattering curve.

The number of neighbouring atoms is stored in "env[0]", the indices are stored in the next <env[0]> elements of "env". The resulting bond lengths are stored in the first <env[0]> elements of "res". "res[0]" is set to the same value as "env[0]".

Thus,for example, it is possible to search selectively for the next oxygen atoms, while ignoring all other atoms.

Examples

find all,0,0,0,3.05

Finds the environment consisting of all atoms within 3.05 Angstroem from the origin.

find env,o,n,1.25,-5.25,3.05,2.9

Finds all oxygen and nitrogen atoms that are within 2.9 Angstroem from position 1.25,-5.25,3.05


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