Subclass of Target for force and energy matching using an internal implementation. More...

Inheritance diagram for src.abinitio_internal.AbInitio_Internal:

Collaboration diagram for src.abinitio_internal.AbInitio_Internal:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)

def	energy_force_driver_all (self)
	Here we actually compute the interactions and return the energies and forces. More...

Public Attributes
	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...

	coords
	Name of the trajectory, we need this BEFORE initializing the SuperClass. More...

Detailed Description

Subclass of Target for force and energy matching using an internal implementation.

Implements the prepare and energy_force_driver methods. The get method is in the superclass.

The purpose of this class is to provide an extremely simple test case that does not require the user to install any external software. It only runs with one of the included sample test calculations (internal_tip3p), and the objective function is energy matching.

Warning: This class is only intended to work with a very specific test case (internal_tip3p). This is because the topology and ordering of the atoms is hard-coded (12 water molecules with 3 atoms each).; This class does energy matching only (no forces)

Definition at line 39 of file abinitio_internal.py.

Constructor & Destructor Documentation

◆ init()

def src.abinitio_internal.AbInitio_Internal.__init__	(	self,
		options,
		tgt_opts,
		forcefield
	)

Definition at line 42 of file abinitio_internal.py.

Member Function Documentation

◆ energy_force_driver_all()

def src.abinitio_internal.AbInitio_Internal.energy_force_driver_all ( self )

Here we actually compute the interactions and return the energies and forces.

I verified this to give the same answer as GROMACS.

Definition at line 55 of file abinitio_internal.py.

Member Data Documentation

◆ coords

src.abinitio_internal.AbInitio_Internal.coords

Name of the trajectory, we need this BEFORE initializing the SuperClass.

Definition at line 47 of file abinitio_internal.py.

◆ loop_over_snapshots

src.abinitio_internal.AbInitio_Internal.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 45 of file abinitio_internal.py.

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

abinitio_internal.py

Public Member Functions

Public Attributes