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IMP Reference Guide
2.11.1
The Integrative Modeling Platform
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When created, estimates the heat capacity from the energies or from the indicator functions using the specified method. More...
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.
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... | |
| 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.