src.engine.Engine Class Reference

Base class for all engines. More...

Inheritance diagram for src.engine.Engine:

Collaboration diagram for src.engine.Engine:

Public Member Functions
def	__init__ (self, name="engine", kwargs)
def	setopts (self, kwargs)
def	readsrc (self, kwargs)
def	prepare (self, kwargs)

Public Attributes
	name
	verbose
	target
	Engines can get properties from the Target that creates them. More...
	root
	srcdir
	tempdir
	FF

Detailed Description

Base class for all engines.

1. Introduction

In ForceBalance an Engine represents a molecular dynamics code and the calculations that may be carried out with that code.

1. Purpose

Previously system calls to MD software have been made by the Target. Duplication of code was occurring, because different Targets were carrying out the same type of calculation.

1. Also

Target objects should contain Engine objects, because OpenMM Engine objects need to be initialized at the start of a calculation.

Definition at line 41 of file engine.py.

Constructor & Destructor Documentation

__init__()

def src.engine.Engine.__init__	(		self,
			name = "engine",
			kwargs
	)

Definition at line 44 of file engine.py.

Member Function Documentation

prepare()

def src.engine.Engine.prepare	(		self,
			kwargs
	)

Definition at line 95 of file engine.py.

readsrc()

def src.engine.Engine.readsrc	(		self,
			kwargs
	)

Definition at line 92 of file engine.py.

setopts()

def src.engine.Engine.setopts	(		self,
			kwargs
	)

Definition at line 89 of file engine.py.

Member Data Documentation

FF

src.engine.Engine.FF

Definition at line 65 of file engine.py.

name

src.engine.Engine.name

Definition at line 48 of file engine.py.

root

src.engine.Engine.root

Definition at line 56 of file engine.py.

srcdir

src.engine.Engine.srcdir

Definition at line 57 of file engine.py.

target

src.engine.Engine.target

Engines can get properties from the Target that creates them.

Definition at line 55 of file engine.py.

tempdir

src.engine.Engine.tempdir

Definition at line 58 of file engine.py.

verbose

src.engine.Engine.verbose

Definition at line 50 of file engine.py.

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

• engine.py