Package schrodinger :: Package application :: Package desmond :: Module title_to_hex :: Class Analysis

Class Analysis

object --+
         |
        Analysis

Instance Methods

__init__(self, jobname, leg='complex', stage='9')
x.__init__(...) initializes x; see help(type(x)) for signature

load_graph(self, pkl_fname)
load graph from pkl

create_workdir(self)
Create a analysis dir

extract_trajectories(self)
dir structure before unziping /scr/pierce/benzi_series_2005/benzi_2005_3

rename_cms_title(self, new_fname, hex)
Will rename the cms title from hex to title

create_soft_links(self)
Creates softlinks to files using titles instead of hex ids

gzip_it(self)

analyze_it(self)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

ANALYSIS_DIR_NAME = 'analysis'

Properties

Inherited from object: __class__

Method Details

x.__init__(...) initializes x; see help(type(x)) for signature

dir structure before unziping /scr/pierce/benzi_series_2005/benzi_2005_3

file structure to unzip benzi_2005_504a987_ac53848_complex_9-out.tgz

dir structure /scr/pierce/benzi_series_2005/benzi_2005_3/benzi_2005_3a3d3bf_504a987_complex_fep1/benzi_2005_3a3d3bf_504a987_complex_9