src.opt_geo_target.OptGeoTarget Class Reference

Subclass of Target for fitting MM optimized geometries to QM optimized geometries. More...

Inheritance diagram for src.opt_geo_target.OptGeoTarget:

Collaboration diagram for src.opt_geo_target.OptGeoTarget:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
def	create_engines (self, engine_args)
def	system_driver (self, sysname, save_mol=None)
	Run calculation for one system, return internal coordinate values after optimization. More...
def	indicate (self)
def	get (self, mvals, AGrad=False, AHess=False)
	Compute total objective value for each system. More...

Static Public Member Functions
def	parse_optgeo_options (filename)
	Parse an optgeo_options.txt file into specific OptGeoTarget Target Options. More...

Public Attributes
	sys_opts
	internal_coordinates
	PrintDict
	objective

Detailed Description

Subclass of Target for fitting MM optimized geometries to QM optimized geometries.

Definition at line 74 of file opt_geo_target.py.

Constructor & Destructor Documentation

__init__()

def src.opt_geo_target.OptGeoTarget.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 75 of file opt_geo_target.py.

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Member Function Documentation

create_engines()

def src.opt_geo_target.OptGeoTarget.create_engines	(		self,
			engine_args
	)

Definition at line 89 of file opt_geo_target.py.

get()

def src.opt_geo_target.OptGeoTarget.get	(		self,
			mvals,
			AGrad = False,
			AHess = False
	)

Compute total objective value for each system.

Definition at line 237 of file opt_geo_target.py.

indicate()

def src.opt_geo_target.OptGeoTarget.indicate

(

self

)

Definition at line 230 of file opt_geo_target.py.

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parse_optgeo_options()

def src.opt_geo_target.OptGeoTarget.parse_optgeo_options (   filename )

static

Parse an optgeo_options.txt file into specific OptGeoTarget Target Options.

Definition at line 95 of file opt_geo_target.py.

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system_driver()

def src.opt_geo_target.OptGeoTarget.system_driver	(		self,
			sysname,
			save_mol = None
	)

Run calculation for one system, return internal coordinate values after optimization.

Definition at line 209 of file opt_geo_target.py.

Member Data Documentation

internal_coordinates

src.opt_geo_target.OptGeoTarget.internal_coordinates

Definition at line 171 of file opt_geo_target.py.

objective

src.opt_geo_target.OptGeoTarget.objective

Definition at line 335 of file opt_geo_target.py.

PrintDict

src.opt_geo_target.OptGeoTarget.PrintDict

Definition at line 239 of file opt_geo_target.py.

sys_opts

src.opt_geo_target.OptGeoTarget.sys_opts

Definition at line 78 of file opt_geo_target.py.

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The documentation for this class was generated from the following file:

• opt_geo_target.py