IMP.isd.TuneRex.CvEstimator Class Reference

When created, estimates the heat capacity from the energies or from the indicator functions using the specified method. More...

Public Member Functions
def	estimate_cv_constant
	try to guess which constant cv fits best
def	estimate_cv_interpolate
	interpolate using previous values, by reversing the approximate overlap function
def	estimate_cv_mbar
	use MBAR to get the heat capacity
def	get_interp
	returns the point estimate of the first derivative of the energy with respect to the replica exchange parameter (usually T or q). More...
def	get_mbar
	returns the point estimate of the first derivative of the energy with respect to the replica exchange parameter (usually T or q). More...
def	mean_interp
	estimate the mean of Cv between two points. More...

Detailed Description

Two methods are then available to guess the heat capacity at a given parameter value: get() returns a single point, and mean() returns the linear average between two points.

Note

This class is only available in Python.

Definition at line 219 of file TuneRex.py.

Member Function Documentation

def IMP.isd.TuneRex.CvEstimator.get_interp	(		self,
			param
	)

This version assumes that the means of cv are given.

Definition at line 332 of file TuneRex.py.

def IMP.isd.TuneRex.CvEstimator.get_mbar	(		self,
			param
	)

This version assumes that the values of cv are given.

Definition at line 340 of file TuneRex.py.

def IMP.isd.TuneRex.CvEstimator.mean_interp	(		self,
			pa,
			pb
	)

Here the means were stored previously

Definition at line 348 of file TuneRex.py.

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

• TuneRex.py