Continuous3DFunction
¶
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class Continuous3DFunction : public OpenMM::TabulatedFunction¶
This is a TabulatedFunction that computes a continuous three dimensional function.
Public Functions
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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
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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
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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
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virtual Continuous3DFunction *Copy() const¶
Create a deep copy of the tabulated function
- Deprecated:
This will be removed in a future release.
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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)¶