Vgrid class

Oracle for Cartesian mesh data. More...


Files
file	vgrid.h
	Potential oracle for Cartesian mesh data.
Data Structures
struct	sVgrid
	Electrostatic potential oracle for Cartesian mesh data. More...
Defines
#define	VGRID_DIGITS 6
	Number of decimal places for comparisons and formatting.
Typedefs
typedef sVgrid	Vgrid
	Declaration of the Vgrid class as the sVgrid structure.
Functions
unsigned long int	Vgrid_memChk (Vgrid *thee)
	Return the memory used by this structure (and its contents) in bytes.
Vgrid *	Vgrid_ctor (int nx, int ny, int nz, double hx, double hy, double hzed, double xmin, double ymin, double zmin, double *data)
	Construct Vgrid object with values obtained from Vpmg_readDX (for example).
int	Vgrid_ctor2 (Vgrid thee, int nx, int ny, int nz, double hx, double hy, double hzed, double xmin, double ymin, double zmin, double data)
	Initialize Vgrid object with values obtained from Vpmg_readDX (for example).
int	Vgrid_value (Vgrid thee, double x[3], double value)
	Get potential value (from mesh or approximation) at a point.
void	Vgrid_dtor (Vgrid **thee)
	Object destructor.
void	Vgrid_dtor2 (Vgrid *thee)
	FORTRAN stub object destructor.
int	Vgrid_curvature (Vgrid thee, double pt[3], int cflag, double curv)
	Get second derivative values at a point.
int	Vgrid_gradient (Vgrid *thee, double pt[3], double grad[3])
	Get first derivative values at a point.
void	Vgrid_writeUHBD (Vgrid thee, const char iodev, const char iofmt, const char thost, const char fname, char title, double *pvec)
	Write out the data in UHBD grid format.
void	Vgrid_writeDX (Vgrid thee, const char iodev, const char iofmt, const char thost, const char fname, char title, double *pvec)
	Write out the data in OpenDX grid format.
int	Vgrid_readDX (Vgrid thee, const char iodev, const char iofmt, const char thost, const char *fname)
	Read in data in OpenDX grid format.
double	Vgrid_integrate (Vgrid *thee)
	Get the integral of the data.
double	Vgrid_normL1 (Vgrid *thee)
	Get the norm of the data. This returns the integral: $\\| u \\|_{L_1} = \int_\Omega \| u(x) \| dx$ .
double	Vgrid_normL2 (Vgrid *thee)
	Get the norm of the data. This returns the integral: $\\| u \\|_{L_2} = \left( \int_\Omega \| u(x) \|^2 dx \right)^{1/2}$ .
double	Vgrid_normLinf (Vgrid *thee)
	Get the $L_\infty$ norm of the data. This returns the integral: $\\| u \\|_{L_\infty} = \sup_{x \in \Omega} \| u(x) \|$ .
double	Vgrid_seminormH1 (Vgrid *thee)
	Get the semi-norm of the data. This returns the integral: $\| u \|_{H_1} = \left( \int_\Omega \|\nabla u(x)\|^2 dx \right)^{1/2}$ .
double	Vgrid_normH1 (Vgrid *thee)
	Get the norm (or energy norm) of the data. This returns the integral: $\\| u \\|_{H_1} = \left( \int_\Omega \|\nabla u(x)\|^2 dx + \int_\Omega \|u(x)\|^2 dx \right)^{1/2}$ .

Detailed Description

Oracle for Cartesian mesh data.

Function Documentation

Vgrid* Vgrid_ctor ( int nx,

int ny,

int nz,

double hx,

double hy,

double hzed,

double xmin,

double ymin,

double zmin,

double * data

)

Construct Vgrid object with values obtained from Vpmg_readDX (for example).

Author:
Nathan Baker

Parameters:

nx Number grid points in x direction

ny Number grid points in y direction

nz Number grid points in z direction

hx Grid spacing in x direction

hy Grid spacing in y direction

hzed Grid spacing in z direction

xmin x coordinate of lower grid corner

ymin y coordinate of lower grid corner

zmin z coordinate of lower grid corner

data nx*ny*nz array of data. This can be VNULL if you are planning to read in data later with one of the read routines

Returns:
Newly allocated and initialized Vgrid object

int Vgrid_ctor2 ( Vgrid * thee,

int nx,

int ny,

int nz,

double hx,

double hy,

double hzed,

double xmin,

double ymin,

double zmin,

double * data

)

Initialize Vgrid object with values obtained from Vpmg_readDX (for example).

Author:
Nathan Baker

Parameters:

thee Pointer to newly allocated Vgrid object

nx Number grid points in x direction

ny Number grid points in y direction

nz Number grid points in z direction

hx Grid spacing in x direction

hy Grid spacing in y direction

hzed Grid spacing in z direction

xmin x coordinate of lower grid corner

ymin y coordinate of lower grid corner

zmin z coordinate of lower grid corner

data nx*ny*nz array of data. This can be VNULL if you are planning to read in data later with one of the read routines

Returns:
Newly allocated and initialized Vgrid object

int Vgrid_curvature ( Vgrid * thee,

double pt[3],

int cflag,

double * curv

)

Get second derivative values at a point.

Author:
Steve Bond and Nathan Baker

Parameters:

thee Pointer to Vgrid object

pt Location to evaluate second derivative

cflag

0: Reduced Maximal Curvature

1: Mean Curvature (Laplace)

2: Gauss Curvature

3: True Maximal Curvature

curv Specified curvature value

Returns:
1 if successful, 0 if off grid

void Vgrid_dtor ( Vgrid ** thee )

Object destructor.

Author:
Nathan Baker

Parameters:

thee Pointer to memory location of object to be destroyed

void Vgrid_dtor2 ( Vgrid * thee )

FORTRAN stub object destructor.

Author:
Nathan Baker

Parameters:

thee Pointer to object to be destroyed

int Vgrid_gradient ( Vgrid * thee,

double pt[3],

double grad[3]

)

Get first derivative values at a point.

Author:
Nathan Baker and Steve Bond

Parameters:

thee Pointer to Vgrid object

pt Location to evaluate gradient

grad Gradient

Returns:
1 if successful, 0 if off grid

double Vgrid_integrate ( Vgrid * thee )

Get the integral of the data.

Author:
Nathan Baker

Parameters:

thee Vgrid object

Returns:
Integral of data

unsigned long int Vgrid_memChk ( Vgrid * thee )

Return the memory used by this structure (and its contents) in bytes.

Author:
Nathan Baker

Parameters:

thee Vgrid object

Returns:
The memory used by this structure and its contents in bytes

double Vgrid_normH1 ( Vgrid * thee )

Get the $H_1$ norm (or energy norm) of the data. This returns the integral:
$\| u \|_{H_1} = \left( \int_\Omega |\nabla u(x)|^2 dx + \int_\Omega |u(x)|^2 dx \right)^{1/2}$
.

Author:
Nathan Baker

Parameters:

thee Vgrid object

Returns:
Integral of data

double Vgrid_normL1 ( Vgrid * thee )

Get the $L_1$ norm of the data. This returns the integral:
$\| u \|_{L_1} = \int_\Omega | u(x) | dx$
.

Author:
Nathan Baker

Parameters:

thee Vgrid object

Returns:
$L_1$ norm of data

double Vgrid_normL2 ( Vgrid * thee )

Get the $L_2$ norm of the data. This returns the integral:
$\| u \|_{L_2} = \left( \int_\Omega | u(x) |^2 dx \right)^{1/2}$
.

Author:
Nathan Baker

Parameters:

thee Vgrid object

Returns:
$L_2$ norm of data

double Vgrid_normLinf ( Vgrid * thee )

Get the $L_\infty$ norm of the data. This returns the integral:
$\| u \|_{L_\infty} = \sup_{x \in \Omega} | u(x) |$
.

Author:
Nathan Baker

Parameters:

thee Vgrid object

Returns:
$L\infty$ norm of data

int Vgrid_readDX ( Vgrid * thee,

const char * iodev,

const char * iofmt,

const char * thost,

const char * fname

)

Read in data in OpenDX grid format.

Note:
All dimension information is given in order: z, y, x

Author:
Nathan Baker

Parameters:

thee Vgrid object

iodev Input device type (FILE/BUFF/UNIX/INET)

iofmt Input device format (ASCII/XDR)

thost Input hostname (for sockets)

fname Input FILE/BUFF/UNIX/INET name

Returns:
1 if sucessful, 0 otherwise

double Vgrid_seminormH1 ( Vgrid * thee )

Get the $H_1$ semi-norm of the data. This returns the integral:
$| u |_{H_1} = \left( \int_\Omega |\nabla u(x)|^2 dx \right)^{1/2}$
.

Author:
Nathan Baker

Parameters:

thee Vgrid object

Returns:
Integral of data

int Vgrid_value ( Vgrid * thee,

double x[3],

double * value

)

Get potential value (from mesh or approximation) at a point.

Author:
Nathan Baker

Parameters:

thee Vgrid obejct

x Point at which to evaluate potential

value Value of data at point x

Returns:
1 if successful, 0 if off grid

void Vgrid_writeDX ( Vgrid * thee,

const char * iodev,

const char * iofmt,

const char * thost,

const char * fname,

char * title,

double * pvec

)

Write out the data in OpenDX grid format.

Author:
Nathan Baker

Parameters:

thee Grid object

iodev Output device type (FILE/BUFF/UNIX/INET)

iofmt Output device format (ASCII/XDR)

thost Output hostname (for sockets)

fname Output FILE/BUFF/UNIX/INET name

title Title to be inserted in grid file

pvec Partition weight ( if 1: point in current partition, if 0 point not in current partition if > 0 && < 1 point on/near boundary )

void Vgrid_writeUHBD ( Vgrid * thee,

const char * iodev,

const char * iofmt,

const char * thost,

const char * fname,

char * title,

double * pvec

)

Write out the data in UHBD grid format.

Note:

The mesh spacing should be uniform

Format changed from 12.6E to 12.5E

Author:
Nathan Baker

Parameters:

thee Grid object

iodev Output device type (FILE/BUFF/UNIX/INET)

iofmt Output device format (ASCII/XDR)

thost Output hostname (for sockets)

fname Output FILE/BUFF/UNIX/INET name

title Title to be inserted in grid file

pvec Partition weight ( if 1: point in current partition, if 0 point not in current partition if > 0 && < 1 point on/near boundary )

Bug:
This routine does not respect partition information

Generated on Tue Dec 6 10:05:58 2005 for APBS by

1.3.5

Vgrid class

Files

Data Structures

Defines

Typedefs

Functions

Detailed Description

Function Documentation