Understanding & Creating BTCL Scripts, Section 5, 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 poly_benz

begin

select benz1 BENZ_B1:*:*

Find the principal axis of the system:

molGeom get principalAxes lsql $benz1
echo [geometry lsql]

Find the least-squares line through the structure:

molGeom get lsqline lsql $benz1
echo [geometry lsql]

Rotate the structure about the least-squares line:

molGeom rotate $lsql 45 $benz1
writeFile car file = poly_benz.cor

Main access page

Advanced-Use (BTCL) access

BTCL - Tutorial Access.

Lesson on understanding & creating BTCL scripts, Introduction Lesson on understanding & creating BTCL scripts, Section 5