OBFloatGrid Class Reference

Handle floating-point 3D grids (i.e., charge density around an OBMol). More...

#include <grid.h>

List of all members.

Public Member Functions
	OBFloatGrid ()
	~OBFloatGrid ()
void	Init (OBMol &box, double spacing, double pad=0.0)
bool	PointIsInBox (double x, double y, double z)
	Returns: whether the supplied XYZ coordinates fall within the box
bool	PointIsInBox (double *c)
	Returns: true if the point falls within the box
double	GetXmin () const
double	GetYmin () const
double	GetZmin () const
double	GetXmax () const
double	GetYmax () const
double	GetZmax () const
void	GetMin (double *a)
void	GetMax (double *a)
double	GetSpacing () const
void	GetSpacing (double &s)
double	GetScale () const
double	GetHalfSpace () const
int	GetXdim () const
int	GetYdim () const
int	GetZdim () const
void	GetDim (int *a)
vector3	GetMidpointVector ()
double *	GetVals ()
void	SetVals (double *ptr)
vector3	Center ()
double	Inject (double x, double y, double z)
	Returns: the value at the given point (rounding as needed)
void	IndexToCoords (int idx, double &x, double &y, double &z)
void	CoordsToIndex (int *, double *)
int	CoordsToIndex (double &x, double &y, double &z)
double	Interpolate (double, double, double)
	Returns: the interpolated value for the given point
double	InterpolateDerivatives (double, double, double, double *derivatives)
	Returns: the interpolated value for the given point and set the dx, dy, dz derivatives
Protected Attributes
double *	_val
	doubleing point values
int *	_ival
	for integer values (deprecated)
double	_midz
double	_midx
double	_midy
	center of grid in world coordinates
int	_ydim
int	_xdim
int	_zdim
	grid dimensions
double	_spacing
double	_inv_spa
	spacing between grid points and its invers
double	_xmin
double	_xmax
double	_ymin
double	_ymax
double	_zmin
double	_zmax
	the min/max values in XYZ axes (i.e., the box)
double	_halfSpace
	half of the grid spacing */
Friends
std::ostream &	operator<< (std::ostream &, const OBFloatGrid &)
std::istream &	operator>> (std::istream &, OBFloatGrid &)

---

Detailed Description

Handle floating-point 3D grids (i.e., charge density around an OBMol).

---

Constructor & Destructor Documentation

OBFloatGrid

(

)

[inline]

~OBFloatGrid

(

)

[inline]

---

Member Function Documentation

void Init	(	OBMol &	box,
		double	spacing,
		double	pad = 0.0
	)

Initialize the grid using this molecule as a box (plus a padding) with the supplied spacing between points

bool PointIsInBox	(	double	x,
		double	y,
		double	z
	)			[inline]

Returns:

whether the supplied XYZ coordinates fall within the box

bool PointIsInBox

(

double *

c

)

[inline]

Returns:

true if the point falls within the box

double GetXmin

(

)

const [inline]

double GetYmin

(

)

const [inline]

double GetZmin

(

)

const [inline]

double GetXmax

(

)

const [inline]

double GetYmax

(

)

const [inline]

double GetZmax

(

)

const [inline]

void GetMin

(

double *

a

)

[inline]

void GetMax

(

double *

a

)

[inline]

double GetSpacing

(

)

const [inline]

void GetSpacing

(

double &

s

)

[inline]

double GetScale

(

)

const [inline]

double GetHalfSpace

(

)

const [inline]

int GetXdim

(

)

const [inline]

int GetYdim

(

)

const [inline]

int GetZdim

(

)

const [inline]

void GetDim

(

int *

a

)

[inline]

vector3 GetMidpointVector

(

)

[inline]

double* GetVals

(

)

[inline]

void SetVals

(

double *

ptr

)

[inline]

vector3 Center

(

)

[inline]

double Inject	(	double	x,
		double	y,
		double	z
	)

Returns:

the value at the given point (rounding as needed)

void IndexToCoords	(	int	idx,
		double &	x,
		double &	y,
		double &	z
	)

void CoordsToIndex	(	int *	,
		double *
	)

int CoordsToIndex	(	double &	x,
		double &	y,
		double &	z
	)

double Interpolate	(	double	,
		double	,
		double
	)

Returns:

the interpolated value for the given point

double InterpolateDerivatives	(	double	,
		double	,
		double	,
		double *	derivatives
	)

Returns:

the interpolated value for the given point and set the dx, dy, dz derivatives

---

Friends And Related Function Documentation

std::ostream& operator<<	(	std::ostream &	os,
		const OBFloatGrid &	fg
	)			[friend]

std::istream& operator>>	(	std::istream &	is,
		OBFloatGrid &	fg
	)			[friend]

---

Member Data Documentation

double* _val [protected]

doubleing point values

int* _ival [protected]

for integer values (deprecated)

double _midz [protected]

double _midx [protected]

double _midy [protected]

center of grid in world coordinates

int _ydim [protected]

int _xdim [protected]

int _zdim [protected]

grid dimensions

double _spacing [protected]

double _inv_spa [protected]

spacing between grid points and its invers

double _xmin [protected]

double _xmax [protected]

double _ymin [protected]

double _ymax [protected]

double _zmin [protected]

double _zmax [protected]

the min/max values in XYZ axes (i.e., the box)

double _halfSpace [protected]

half of the grid spacing */

---

The documentation for this class was generated from the following files:

• grid.h
• grid.cpp

---

This file is part of the documentation for Open Babel, version 2.0.2.

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