Discrete3DFunction
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class Discrete3DFunction : public OpenMM::TabulatedFunction¶
This is a TabulatedFunction that computes a discrete three dimensional function f(x,y,z). To evaluate it, x, y, and z are each rounded to the nearest integer and the table element with those indices is returned. If any index is outside the range [0, size), the result is undefined.
Public Functions
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Discrete3DFunction(int xsize, int ysize, int zsize, const std::vector<double> &values)¶
Create a Discrete3DFunction f(x,y,z) based on a set of tabulated values.
- Parameters
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
values – the tabulated values of the function f(x,y,z), ordered so that values[i+xsize*j+xsize*ysize*k] = f(i,j,k). This must be of length xsize*ysize*zsize.
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void getFunctionParameters(int &xsize, int &ysize, int &zsize, std::vector<double> &values) const¶
Get the parameters for the tabulated function.
- Parameters
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
values – [out] the tabulated values of the function f(x,y,z), ordered so that values[i+xsize*j+xsize*ysize*k] = f(i,j,k). This must be of length xsize*ysize*zsize.
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void setFunctionParameters(int xsize, int ysize, int zsize, const std::vector<double> &values)¶
Set the parameters for the tabulated function.
- Parameters
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
values – the tabulated values of the function f(x,y,z), ordered so that values[i+xsize*j+xsize*ysize*k] = f(i,j,k). This must be of length xsize*ysize*zsize.
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virtual Discrete3DFunction *Copy() const¶
Create a deep copy of the tabulated function
- Deprecated:
This will be removed in a future release.
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Discrete3DFunction(int xsize, int ysize, int zsize, const std::vector<double> &values)¶