Dataset

class Dataset.Dataset(*fileList)

Main class for NAMDAnalyzer. It manages the different data types (psf, dcd, vel,…)

It directly inherits from NAMDPSF and NAMDDCD so that all methods from these are directly accessible in Dataset class.

Attributes logData, velData, dcdData, psfData and pdbData are available to access dataset loaded rom these files.

For more information, see:

• NAMDDCD
• NAMDPSF
• NAMDLOG
• NAMDPDB
• NAMDVEL

importFile(dataFile, fileType=None)

Method used to import one file.

The method automatically stores the corresponding class in NAMDAnalyzer variables like self.logData. If something already exists, it will be overridden.

Parameters:

• dataFile – a single data file (*.log, *.dcd,…)
• fileType – data file type, can be ‘log or ‘out’ for standard NAMD log output, ‘dcd’, ‘vel’ or ‘pdb’. If None, the file type will be guessed from extension.

selection(selT='all')

Uses the Selection class to select atoms with a simple string command.

Default frame is the last one.

Parameters:selText – a selection string (default ‘all’) Returns:a Selection class instance