src.thermo Namespace Reference

Classes
class	Point
class	Thermo
	A target for fitting general experimental data sets. More...

Functions
def	energy_derivatives (engine, FF, mvals, h, pgrad, dipole=False)
	Compute the first and second derivatives of a set of snapshot energies with respect to the force field parameters. More...

Variables
	logger = getLogger(__name__)

Function Documentation

energy_derivatives()

def src.thermo.energy_derivatives	(		engine,
			FF,
			mvals,
			h,
			pgrad,
			dipole = False
	)

Compute the first and second derivatives of a set of snapshot energies with respect to the force field parameters.

This basically calls the finite difference subroutine on the energy_driver subroutine also in this script.

In the future we may need to be more sophisticated with controlling the quantities which are differentiated, but for now this is okay..

Parameters

[in]	engine	Engine object for calculating energies
[in]	FF	Force field object
[in]	mvals	Mathematical parameter values
[in]	h	Finite difference step size
[in]	pgrad	List of active parameters for differentiation
[in]	dipole	Switch for dipole derivatives.

Returns

G First derivative of the energies in a N_param x N_coord array

GDx First derivative of the box dipole moment x-component in a N_param x N_coord array

GDy First derivative of the box dipole moment y-component in a N_param x N_coord array

GDz First derivative of the box dipole moment z-component in a N_param x N_coord array

Definition at line 46 of file thermo.py.

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Variable Documentation

logger

src.thermo.logger = getLogger(__name__)

Definition at line 20 of file thermo.py.