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 57 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 74 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 80 of file TuneRex.py.
| def IMP.isd.TuneRex.CvEstimator.mean_interp | ( | self, | |
| pa, | |||
| pb | |||
| ) |
Here the means were stored previously
Definition at line 85 of file TuneRex.py.
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