src.smirnoffio.OptGeoTarget_SMIRNOFF Class Reference

Optimized geometry fitting using SMIRNOFF format powered by OpenMM. More...

Inheritance diagram for src.smirnoffio.OptGeoTarget_SMIRNOFF:

Collaboration diagram for src.smirnoffio.OptGeoTarget_SMIRNOFF:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
def	create_engines (self, engine_args)
	create a dictionary of self.engines = {sysname: Engine} More...
def	build_system_mval_masks (self)
	Build a mask of mvals for each system, to speed up finite difference gradients. More...

Public Attributes
	engine_
	engines
	system_mval_masks

Detailed Description

Optimized geometry fitting using SMIRNOFF format powered by OpenMM.

Definition at line 597 of file smirnoffio.py.

Constructor & Destructor Documentation

__init__()

def src.smirnoffio.OptGeoTarget_SMIRNOFF.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 598 of file smirnoffio.py.

Here is the call graph for this function:

Member Function Documentation

build_system_mval_masks()

def src.smirnoffio.OptGeoTarget_SMIRNOFF.build_system_mval_masks

(

self

)

Build a mask of mvals for each system, to speed up finite difference gradients.

Note

1. This function assumes the names of the forcefield parameters has the smirks as the last item
2. This function assumes params only affect the smirks of its own. This might not be true if parameter_eval is used.

Definition at line 635 of file smirnoffio.py.

create_engines()

def src.smirnoffio.OptGeoTarget_SMIRNOFF.create_engines	(		self,
			engine_args
	)

create a dictionary of self.engines = {sysname: Engine}

Definition at line 607 of file smirnoffio.py.

Member Data Documentation

engine_

src.smirnoffio.OptGeoTarget_SMIRNOFF.engine_

Definition at line 601 of file smirnoffio.py.

engines

src.smirnoffio.OptGeoTarget_SMIRNOFF.engines

Definition at line 608 of file smirnoffio.py.

system_mval_masks

src.smirnoffio.OptGeoTarget_SMIRNOFF.system_mval_masks

Definition at line 665 of file smirnoffio.py.

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

• smirnoffio.py