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IMP
2.3.1
The Integrative Modeling Platform
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IMP
2.3.1
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 219 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 295 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 262 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 307 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 332 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 340 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 348 of file TuneRex.py.