src.quantity.Quantity_H_vap Class Reference

Inheritance diagram for src.quantity.Quantity_H_vap:

Collaboration diagram for src.quantity.Quantity_H_vap:

Public Member Functions
def	__init__ (self, engname, temperature, pressure, name=None)
	Enthalpy of vaporization. More...
def	extract (self, engines, FF, mvals, h, pgrad, AGrad=True)
def	__str__ (self)
def	extract (self, engines, FF, mvals, h, AGrad=True)
	Calculate and extract the quantity from MD results. More...

Public Attributes
	name
	engname
	temperature
	pressure

Detailed Description

Definition at line 204 of file quantity.py.

Constructor & Destructor Documentation

__init__()

def src.quantity.Quantity_H_vap.__init__	(		self,
			engname,
			temperature,
			pressure,
			name = None
	)

Enthalpy of vaporization.

Definition at line 207 of file quantity.py.

Member Function Documentation

__str__()

def src.quantity.Quantity.__str__ (   self )

inherited

Definition at line 97 of file quantity.py.

extract() [1/2]

def src.quantity.Quantity.extract (   self,   engines,   FF,   mvals,   h,   AGrad = True  )

inherited

Calculate and extract the quantity from MD results.

How this is done depends on the quantity and the engine so this must be implemented in the subclass.

Parameters

engines : list A list of Engine objects that are requred to calculate the quantity. FF : FF Force field object. mvals : list Mathematical parameter values. h : float Finite difference step size. AGrad : Boolean Switch that turns derivatives on or off; if off, return all zeros.

Returns

result : (float, float, np.array) The returned tuple is (Q, Qerr, Qgrad), where Q is the calculated quantity, Qerr is the calculated standard deviation of the quantity, and Qgrad is a M-array with the calculated gradients for the quantity, with M being the number of force field parameters that are being fitted.

Definition at line 128 of file quantity.py.

extract() [2/2]

def src.quantity.Quantity_H_vap.extract	(		self,
			engines,
			FF,
			mvals,
			h,
			pgrad,
			AGrad = True
	)

Definition at line 212 of file quantity.py.

Member Data Documentation

engname

src.quantity.Quantity_H_vap.engname

Definition at line 232 of file quantity.py.

name

src.quantity.Quantity_H_vap.name

Definition at line 210 of file quantity.py.

pressure

src.quantity.Quantity.pressure

inherited

Definition at line 95 of file quantity.py.

temperature

src.quantity.Quantity.temperature

inherited

Definition at line 94 of file quantity.py.

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

• quantity.py