"""Accessors for NAMD FEP datasets.
"""
from os.path import dirname, join
from glob import glob
from .. import Bunch
[docs]
def load_tyr2ala():
"""Load the NAMD tyrosine to alanine mutation dataset.
Returns
-------
data : Bunch
Dictionary-like object, the interesting attributes are:
- 'data' : the data files by alchemical leg
- 'DESCR': the full description of the dataset
"""
module_path = dirname(__file__)
data = {'forward': glob(join(module_path, 'tyr2ala/in-aqua/forward/*.fepout.bz2')),
'backward': glob(join(module_path, 'tyr2ala/in-aqua/backward/*.fepout.bz2'))}
with open(join(module_path, 'tyr2ala', 'descr.rst')) as rst_file:
fdescr = rst_file.read()
return Bunch(data=data,
DESCR=fdescr)
[docs]
def load_idws():
"""Load the NAMD IDWS dataset.
Returns
-------
data : Bunch
Dictionary-like object, the interesting attributes are:
- 'data' : the data files by alchemical leg
- 'DESCR': the full description of the dataset
"""
module_path = dirname(__file__)
data = {'forward': glob(join(module_path, 'idws', 'idws?.fepout.bz2'))}
with open(join(module_path, 'idws', 'descr.rst')) as rst_file:
fdescr = rst_file.read()
return Bunch(data=data,
DESCR=fdescr)
[docs]
def load_restarted():
"""Load the NAMD IDWS dataset.
Returns
-------
data : Bunch
Dictionary-like object, the interesting attributes are:
- 'data' : the data files by alchemical leg
- 'DESCR': the full description of the dataset
"""
module_path = dirname(__file__)
data = {'both': glob(join(module_path, 'restarted', 'restarted*.fepout.bz2'))}
with open(join(module_path, 'restarted', 'descr.rst')) as rst_file:
fdescr = rst_file.read()
return Bunch(data=data,
DESCR=fdescr)
[docs]
def load_restarted_reversed():
"""Load the NAMD IDWS dataset, run from lambda = 1 -> 0, with interruptions and restarts.
Returns
-------
data : Bunch
Dictionary-like object, the interesting attributes are:
- 'data' : the data files by alchemical leg
- 'DESCR': the full description of the dataset
"""
module_path = dirname(__file__)
data = {'both': glob(join(module_path, 'restarted_reversed', 'restarted_reversed*.fepout.bz2'))}
with open(join(module_path, 'restarted_reversed', 'descr.rst')) as rst_file:
fdescr = rst_file.read()
return Bunch(data=data,
DESCR=fdescr)