5.3. ligandparam.io.leapIO

class ligandparam.io.leapIO.LeapWriter(name)

Bases: object

Class to write tleap input files

This class writes a simple tleap input file, with the ability to add leaprc files and lines to the file. This is a fairly simple interface, and does not currently check for errors in the input file.

Parameters:

name (str) – The name of the LeapWriter object

Methods

add_leaprc(leaprc)	Add a leaprc file to the tleap input file
add_line(line)	Add a line to the tleap input file.
gen_leap()	Generate the tleap input file
remove_line(string)	Remove a line from the tleap input file.
write()	Write the tleap input file to disk.

add_leaprc(leaprc)

Add a leaprc file to the tleap input file

Parameters:

leaprc (str) – The name of the leaprc file to add

add_line(line)

Add a line to the tleap input file.

These lines are printed AFTER the leaprc files.

Parameters:

line (str) – The line to add to the tleap input file

gen_leap()

Generate the tleap input file

remove_line(string)

Remove a line from the tleap input file.

Parameters:

line (str) – The line to remove from the tleap input file

write()

Write the tleap input file to disk.

This method writes the tleap input file to disk. The filename is generated from the name of the LeapWriter object.