Continuous3DFunction

class Continuous3DFunction : public OpenMM::TabulatedFunction

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

Public Functions

Continuous3DFunction(int xsize, int ysize, int zsize, const std::vector<double> &values, double xmin, double xmax, double ymin, double ymax, double zmin, double zmax, bool periodic = false)

Create a Continuous3DFunction f(x,y,z) based on a set of tabulated values.

Parameters

  • values – the tabulated values of the function f(x,y,z) at xsize uniformly spaced values of x between xmin and xmax, ysize values of y between ymin and ymax, and zsize values of z between zmin and zmax. A natural cubic spline is used to interpolate between the tabulated values. The function is assumed to be zero when x, y, or z is outside its specified range. The values should be ordered so that values[i+xsize*j+xsize*ysize*k] = f(x_i,y_j,z_k), where x_i is the i’th uniformly spaced value of x. This must be of length xsize*ysize*zsize.

  • xsize – the number of table elements along the x direction

  • ysize – the number of table elements along the y direction

  • ysize – the number of table elements along the z 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

  • zmin – the value of z corresponding to the first element of values

  • zmax – the value of z corresponding to the last element of values

  • periodic – whether the interpolated function is periodic

void getFunctionParameters(int &xsize, int &ysize, int &zsize, std::vector<double> &values, double &xmin, double &xmax, double &ymin, double &ymax, double &zmin, double &zmax) const

Get the parameters for the tabulated function.

Parameters

  • values – [out] the tabulated values of the function f(x,y,z) at xsize uniformly spaced values of x between xmin and xmax, ysize values of y between ymin and ymax, and zsize values of z between zmin and zmax. A natural cubic spline is used to interpolate between the tabulated values. The function is assumed to be zero when x, y, or z is outside its specified range. The values should be ordered so that values[i+xsize*j+xsize*ysize*k] = f(x_i,y_j,z_k), where x_i is the i’th uniformly spaced value of x. This must be of length xsize*ysize*zsize.

  • xsize – [out] the number of table elements along the x direction

  • ysize – [out] the number of table elements along the y direction

  • zsize – [out] the number of table elements along the z 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

  • zmin – [out] the value of z corresponding to the first element of values

  • zmax – [out] the value of z corresponding to the last element of values

void setFunctionParameters(int xsize, int ysize, int zsize, const std::vector<double> &values, double xmin, double xmax, double ymin, double ymax, double zmin, double zmax)

Set the parameters for the tabulated function.

Parameters

  • values – the tabulated values of the function f(x,y,z) at xsize uniformly spaced values of x between xmin and xmax, ysize values of y between ymin and ymax, and zsize values of z between zmin and zmax. A natural cubic spline is used to interpolate between the tabulated values. The function is assumed to be zero when x, y, or z is outside its specified range. The values should be ordered so that values[i+xsize*j+xsize*ysize*k] = f(x_i,y_j,z_k), where x_i is the i’th uniformly spaced value of x. This must be of length xsize*ysize*zsize.

  • xsize – the number of table elements along the x direction

  • ysize – the number of table elements along the y direction

  • zsize – the number of table elements along the z 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

  • zmin – the value of z corresponding to the first element of values

  • zmax – the value of z corresponding to the last element of values

virtual Continuous3DFunction *Copy() const

Create a deep copy of the tabulated function

Deprecated:

This will be removed in a future release.