GetStartConfs(ifilename, Nconfs, ofilename='start.xmol', Begin=0, End=0, Random=False)

Creates a set of starting configurations to be used in MagiC.Core. I.e. it reduces the full bead-mapped trajectory file to a set of uniformly distributed configurations.

Parameters:

ifilename (str)

: Input trajectory in xmol-format

Nconfs (int)

: Number of frames to generate

ofilename (str)

: Output trajectory filename

Begin, End (int)

: Specify range of the configurations to pick from

Random (bool)

: Pick frames randomly (with uniform distribution), otherwise use constant step

Example:
MT.GetStartConfs('traj.xmol', Nconfs=100, Begin=0, End=10000, Random=False)
Uniformly pick 100 configurations from file traj.xmol, starting with configuration 0 and up to configuration 10000. Every 100th configuration will be picked.