Continuous2DFunction¶
- class openmm.openmm.Continuous2DFunction(*args)¶
This is a TabulatedFunction that computes a continuous two dimensional function.
- __init__(self, xsize, ysize, values, xmin, xmax, ymin, ymax, periodic=False) → Continuous2DFunction¶
- __init__(self, other) → Continuous2DFunction
Create a Continuous2DFunction f(x,y) based on a set of tabulated values.
- Parameters
values (int) – the tabulated values of the function f(x,y) at xsize uniformly spaced values of x between xmin and xmax, and ysize values of y between ymin and ymax. A natural cubic spline is used to interpolate between the tabulated values. The function is assumed to be zero when x or y is outside its specified range. The values should be ordered so that values[i+xsize*j] = f(x_i,y_j), where x_i is the i’th uniformly spaced value of x. This must be of length xsize*ysize.
xsize (int) – the number of table elements along the x direction
ysize (vector< double >) – the number of table elements along the y direction
xmin (double) – the value of x corresponding to the first element of values
xmax (double) – the value of x corresponding to the last element of values
ymin (double) – the value of y corresponding to the first element of values
ymax (double) – the value of y corresponding to the last element of values
periodic (bool) – whether the interpolated function is periodic
Methods
Copy
(self)Create a deep copy of the tabulated function
__init__
(-> Continuous2DFunction)Create a Continuous2DFunction f(x,y) based on a set of tabulated values.
getFunctionParameters
(self)Get the parameters for the tabulated function.
getPeriodic
(self)Get the periodicity status of the tabulated function.
getUpdateCount
(self)Get the value of a counter that is updated every time setFunctionParameters() is called.
setFunctionParameters
(self, xsize, ysize, …)Set the parameters for the tabulated function.
Attributes
The membership flag
- property thisown¶
The membership flag
- getFunctionParameters(self)¶
Get the parameters for the tabulated function.
- Returns
values (int) – the tabulated values of the function f(x,y) at xsize uniformly spaced values of x between xmin and xmax, and ysize values of y between ymin and ymax. A natural cubic spline is used to interpolate between the tabulated values. The function is assumed to be zero when x or y is outside its specified range. The values should be ordered so that values[i+xsize*j] = f(x_i,y_j), where x_i is the i’th uniformly spaced value of x. This must be of length xsize*ysize.
xsize (int) – the number of table elements along the x direction
ysize (vector< double >) – the number of table elements along the y direction
xmin (double) – the value of x corresponding to the first element of values
xmax (double) – the value of x corresponding to the last element of values
ymin (double) – the value of y corresponding to the first element of values
ymax (double) – the value of y corresponding to the last element of values
- setFunctionParameters(self, xsize, ysize, values, xmin, xmax, ymin, ymax)¶
Set the parameters for the tabulated function.
- Parameters
values (int) – the tabulated values of the function f(x,y) at xsize uniformly spaced values of x between xmin and xmax, and ysize values of y between ymin and ymax. A natural cubic spline is used to interpolate between the tabulated values. The function is assumed to be zero when x or y is outside its specified range. The values should be ordered so that values[i+xsize*j] = f(x_i,y_j), where x_i is the i’th uniformly spaced value of x. This must be of length xsize*ysize.
xsize (int) – the number of table elements along the x direction
ysize (vector< double >) – the number of table elements along the y direction
xmin (double) – the value of x corresponding to the first element of values
xmax (double) – the value of x corresponding to the last element of values
ymin (double) – the value of y corresponding to the first element of values
ymax (double) – the value of y corresponding to the last element of values
- Copy(self) → Continuous2DFunction¶
Create a deep copy of the tabulated function
Deprecated
This will be removed in a future release.
- __eq__(self, other) → bool¶
- __ne__(self, other) → bool¶
- getPeriodic(self) → bool¶
Get the periodicity status of the tabulated function.
- getUpdateCount(self) → int¶
Get the value of a counter that is updated every time setFunctionParameters() is called. This provides a fast way to detect when a function has changed.