IMP Reference Guide  2.5.0 The Integrative Modeling Platform
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...

## Detailed Description

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

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 221 of file TuneRex.py.

## Public Member Functions

def estimate_cv_constant
try to guess which constant cv fits best More...

def estimate_cv_interpolate
interpolate using previous values, by reversing the approximate overlap function More...

def estimate_cv_mbar
use MBAR to get the heat capacity More...

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...

## Member Function Documentation

 def IMP.isd.TuneRex.CvEstimator.estimate_cv_constant ( self, params, indicators )

try to guess which constant cv fits best

Definition at line 297 of file TuneRex.py.

 def IMP.isd.TuneRex.CvEstimator.estimate_cv_interpolate ( self, params, indicators )

interpolate using previous values, by reversing the approximate overlap function

Definition at line 264 of file TuneRex.py.

 def IMP.isd.TuneRex.CvEstimator.estimate_cv_mbar ( params, energies, temps )

use MBAR to get the heat capacity

Definition at line 309 of file TuneRex.py.

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

returns the point estimate of the first derivative of the energy with respect to the replica exchange parameter (usually T or q).

This version assumes that the means of cv are given.

Definition at line 334 of file TuneRex.py.

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

returns the point estimate of the first derivative of the energy with respect to the replica exchange parameter (usually T or q).

This version assumes that the values of cv are given.

Definition at line 342 of file TuneRex.py.

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

estimate the mean of Cv between two points.

Here the means were stored previously

Definition at line 350 of file TuneRex.py.

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