src.binding.BindingEnergy Class Reference

Improved subclass of Target for fitting force fields to binding energies. More...

Inheritance diagram for src.binding.BindingEnergy:

Collaboration diagram for src.binding.BindingEnergy:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
def	system_driver (self, sysname)
def	indicate (self)
def	get (self, mvals, AGrad=False, AHess=False)

Public Attributes
	inter_opts
	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...
	engines
	Build keyword dictionaries to pass to engine. More...
	PrintDict
	RMSDDict
	rmsd_part
	energy_part
	objective

Detailed Description

Improved subclass of Target for fitting force fields to binding energies.

Definition at line 124 of file binding.py.

Constructor & Destructor Documentation

__init__()

def src.binding.BindingEnergy.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 127 of file binding.py.

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Member Function Documentation

get()

def src.binding.BindingEnergy.get	(		self,
			mvals,
			AGrad = False,
			AHess = False
	)

Definition at line 191 of file binding.py.

indicate()

def src.binding.BindingEnergy.indicate

(

self

)

Definition at line 185 of file binding.py.

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system_driver()

def src.binding.BindingEnergy.system_driver	(		self,
			sysname
	)

Definition at line 181 of file binding.py.

Member Data Documentation

energy_part

src.binding.BindingEnergy.energy_part

Definition at line 241 of file binding.py.

engines

src.binding.BindingEnergy.engines

Build keyword dictionaries to pass to engine.

Create engine objects.

Definition at line 172 of file binding.py.

inter_opts

src.binding.BindingEnergy.inter_opts

Definition at line 130 of file binding.py.

loop_over_snapshots

src.binding.BindingEnergy.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 156 of file binding.py.

objective

src.binding.BindingEnergy.objective

Definition at line 265 of file binding.py.

PrintDict

src.binding.BindingEnergy.PrintDict

Definition at line 193 of file binding.py.

rmsd_part

src.binding.BindingEnergy.rmsd_part

Definition at line 239 of file binding.py.

RMSDDict

src.binding.BindingEnergy.RMSDDict

Definition at line 194 of file binding.py.

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

• binding.py