Continuous2DFunction

class OpenMM::Continuous2DFunction

This is a TabulatedFunction that computes a continuous two dimensional function.

Methods

Continuous2DFunction Create a Continuous2DFunction f(x,y) based on a set of tabulated values.
getFunctionParameters Get the parameters for the tabulated function.
setFunctionParameters Set the parameters for the tabulated function.
Copy Create a deep copy of the tabulated function
Continuous2DFunction(int xsize, int ysize, const std::vector<double> &values, double xmin, double xmax, double ymin, double ymax)

Create a Continuous2DFunction() f(x,y) based on a set of tabulated values.

Parameters:
  • values – 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 – the number of table elements along the x direction
  • ysize – the number of table elements along the y direction
  • xmin – the value of x corresponding to the first element of values
  • xmax – the value of x corresponding to the last element of values
  • ymin – the value of y corresponding to the first element of values
  • ymax – the value of y corresponding to the last element of values
void getFunctionParameters(int &xsize, int &ysize, std::vector<double> &values, double &xmin, double &xmax, double &ymin, double &ymax) const

Get the parameters for the tabulated function.

Parameters:
  • values – [out] 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 – [out] the number of table elements along the x direction
  • ysize – [out] the number of table elements along the y direction
  • xmin – [out] the value of x corresponding to the first element of values
  • xmax – [out] the value of x corresponding to the last element of values
  • ymin – [out] the value of y corresponding to the first element of values
  • ymax – [out] the value of y corresponding to the last element of values
void setFunctionParameters(int xsize, int ysize, const std::vector<double> &values, double xmin, double xmax, double ymin, double ymax)

Set the parameters for the tabulated function.

Parameters:
  • values – 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 – the number of table elements along the x direction
  • ysize – the number of table elements along the y direction
  • xmin – the value of x corresponding to the first element of values
  • xmax – the value of x corresponding to the last element of values
  • ymin – the value of y corresponding to the first element of values
  • ymax – the value of y corresponding to the last element of values
Continuous2DFunction *Copy() const

Create a deep copy of the tabulated function

Deprecated

This will be removed in a future release.