src.moments.Moments Class Reference

Subclass of Target for fitting force fields to multipole moments (from experiment or theory). More...

Inheritance diagram for src.moments.Moments:

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Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
	Initialization. More...
def	read_reference_data (self)
	Read the reference data from a file. More...
def	indicate (self)
	Print qualitative indicator. More...
def	unpack_moments (self, moment_dict)
def	get (self, mvals, AGrad=False, AHess=False)
	Evaluate objective function. More...

Public Attributes
	denoms
	loop_over_snapshots
	LPW 2018-02-11: This is set to True if the target calculates a single-point property over several existing snapshots. More...
	mfnm
	The mdata.txt file that contains the moments. More...
	ref_moments
	Dictionary of reference multipole moments. More...
	engine
	Read in the reference data. More...
	na
	Number of atoms. More...
	ref_eigvals
	ref_eigvecs
	calc_moments
	objective

Detailed Description

Subclass of Target for fitting force fields to multipole moments (from experiment or theory).

Currently Tinker is supported.

Definition at line 32 of file moments.py.

Constructor & Destructor Documentation

__init__()

def src.moments.Moments.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Initialization.

Definition at line 37 of file moments.py.

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Member Function Documentation

get()

def src.moments.Moments.get	(		self,
			mvals,
			AGrad = False,
			AHess = False
	)

Evaluate objective function.

Definition at line 177 of file moments.py.

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indicate()

def src.moments.Moments.indicate

(

self

)

Print qualitative indicator.

Definition at line 145 of file moments.py.

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read_reference_data()

def src.moments.Moments.read_reference_data

(

self

)

Read the reference data from a file.

Definition at line 75 of file moments.py.

unpack_moments()

def src.moments.Moments.unpack_moments	(		self,
			moment_dict
	)

Definition at line 171 of file moments.py.

Member Data Documentation

calc_moments

src.moments.Moments.calc_moments

Definition at line 204 of file moments.py.

denoms

src.moments.Moments.denoms

Definition at line 50 of file moments.py.

engine

src.moments.Moments.engine

Read in the reference data.

Build keyword dictionaries to pass to engine. Create engine object.

Definition at line 71 of file moments.py.

loop_over_snapshots

src.moments.Moments.loop_over_snapshots

LPW 2018-02-11: This is set to True if the target calculates a single-point property over several existing snapshots.

Definition at line 60 of file moments.py.

mfnm

src.moments.Moments.mfnm

The mdata.txt file that contains the moments.

Definition at line 62 of file moments.py.

na

src.moments.Moments.na

Number of atoms.

Definition at line 77 of file moments.py.

objective

src.moments.Moments.objective

Definition at line 205 of file moments.py.

ref_eigvals

src.moments.Moments.ref_eigvals

Definition at line 78 of file moments.py.

ref_eigvecs

src.moments.Moments.ref_eigvecs

Definition at line 79 of file moments.py.

ref_moments

src.moments.Moments.ref_moments

Dictionary of reference multipole moments.

Definition at line 64 of file moments.py.

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

• moments.py