schrodinger.application.epik.pyepik

Module pyepik

Epik

Functions

[hide private]

_swig_setattr_nondynamic(self, class_type, name, value, static=1)

_swig_setattr(self, class_type, name, value)

_swig_getattr(self, class_type, name)

_swig_repr(self)

_swig_setattr_nondynamic_method(set)

version()
Returns Epik's version.

initialized()
Allows to check if Epik has already been initialized.

finalize()
Does the opposite of initialize().

initialize(*args)
Initializes Epik.

invoke(*args)
Performs Epik computation for a given CT.

Variables

[hide private]

_newclass = 1

cvar = <Swig global variables>

EPIK_OK = 0

EPIK_OK_NOTHING_TO_DO = 97034

__package__ = 'schrodinger.application.epik'

Function Details

[hide private]

initialize(*args)

Initializes Epik. Takes list of strings that have the same meaning as the standalone epik's command line except of the input and the output file names. The latter might only be used to synthesize additional file names in a manner identical to standalone epik application. Returns 2-tuple (rc, blurb) of return code (rc) and a string (blurb). The former is set to EPIK_OK or EPIK_OK_NOTHING_TO_DO on success. In the latter case, that is triggered by '-help' or '-v' options, no actual initalization is performed.

invoke(*args)

Performs Epik computation for a given CT. Takes two arguments: CT and a number labeling this CT in a sequence. The latter argument exists mostly for historic purposes and can be arbitrary as it is used for reporting only. Epik must be initialized prior to this call. Returns 3-tuple (rc, results, blurb) consisting of return code (rc), list of resulting CTs (results), and a string (blurb).