Understanding & Creating BTCL Scripts, Section 1, Command Input File

Note: This file contains hypertext links and html tags and is therefore not directly useful as a command input file for a Discover run. You need to use the seg1.inp file that is found in the $BIOSYM/tutorial/discover/BTCL directory for the actual run.

This example file contains links to the complete descriptions of the BTCL commands. The BTCL language. Added comments that were not part of the original file are in italics.

Default values that are not specified in the command input file appear in the output file.

#BIOSYM btcl 3

set PROJECT butane

begin

Obtain an array of atoms as a subset:

subset define subset sbsth "*:*:H*"

database handle sys_h System.

subset get hatoms sbsth
select nhatoms *:*:!(H*)

echo Hydrogen Atoms:
echo [object hatoms]

echo Non-Hydrogen Atoms:
echo [object nhatoms]

$sys_h get coord Coord $nhatoms

echo Non-Hydrogen Coordinates:
echo [object coord]

Main access page

Advanced-Use (BTCL) access

BTCL - Tutorial Access.

Lesson on understanding & creating BTCL scripts, Introduction Lesson on understanding & creating BTCL scripts, Section 1