Package ffx.openmm

Class Discrete3DFunction

java.lang.Object

ffx.openmm.TabulatedFunction

ffx.openmm.Discrete3DFunction

public class Discrete3DFunction
extends 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.

Field Summary

Fields inherited from class ffx.openmm.TabulatedFunction

pointer

Constructor Summary

Constructors

Constructor	Description
Discrete3DFunction(int xsize, int ysize, int zsize, com.sun.jna.ptr.PointerByReference values)	Create a Discrete3DFunction f(x,y,z) based on a set of tabulated values.

Method Summary

Modifier and Type	Method	Description
void	destroy()	Destroy the discrete 3D function.
void	getFunctionParameters(com.sun.jna.ptr.IntByReference xsize, com.sun.jna.ptr.IntByReference ysize, com.sun.jna.ptr.IntByReference zsize, com.sun.jna.ptr.PointerByReference values)	Get the parameters for the tabulated function.
void	getFunctionParameters(IntBuffer xsize, IntBuffer ysize, IntBuffer zsize, com.sun.jna.ptr.PointerByReference values)	Get the parameters for the tabulated function.
void	setFunctionParameters(int xsize, int ysize, int zsize, com.sun.jna.ptr.PointerByReference values)	Set the parameters for the tabulated function.

Methods inherited from class ffx.openmm.TabulatedFunction

getPeriodic, getPointer, getUpdateCount

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

Discrete3DFunction

public Discrete3DFunction(int xsize,
 int ysize,
 int zsize,
 com.sun.jna.ptr.PointerByReference 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.

Method Details

destroy

public void destroy()

Destroy the discrete 3D function.

Specified by:

destroy in class TabulatedFunction

getFunctionParameters

public void getFunctionParameters(com.sun.jna.ptr.IntByReference xsize,
 com.sun.jna.ptr.IntByReference ysize,
 com.sun.jna.ptr.IntByReference zsize,
 com.sun.jna.ptr.PointerByReference values)

Get 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.

getFunctionParameters

public void getFunctionParameters(IntBuffer xsize,
 IntBuffer ysize,
 IntBuffer zsize,
 com.sun.jna.ptr.PointerByReference values)

Get 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.

setFunctionParameters

public void setFunctionParameters(int xsize,
 int ysize,
 int zsize,
 com.sun.jna.ptr.PointerByReference 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.