APBS 3.0.0
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Oracle for Cartesian mesh data. More...
Files | |
file | vgrid.c |
Class Vgrid methods. | |
file | vgrid.h |
Potential oracle for Cartesian mesh data. | |
Data Structures | |
struct | sVgrid |
Electrostatic potential oracle for Cartesian mesh data. More... | |
Macros | |
#define | VGRID_DIGITS 6 |
Number of decimal places for comparisons and formatting. | |
Typedefs | |
typedef struct sVgrid | Vgrid |
Declaration of the Vgrid class as the sVgrid structure. | |
Functions | |
VEXTERNC unsigned long int | Vgrid_memChk (Vgrid *thee) |
Return the memory used by this structure (and its contents) in bytes. | |
VEXTERNC 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) | |
VEXTERNC 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) | |
VEXTERNC int | Vgrid_value (Vgrid *thee, double x[3], double *value) |
Get potential value (from mesh or approximation) at a point. | |
VEXTERNC void | Vgrid_dtor (Vgrid **thee) |
Object destructor. | |
VEXTERNC void | Vgrid_dtor2 (Vgrid *thee) |
FORTRAN stub object destructor. | |
VEXTERNC int | Vgrid_curvature (Vgrid *thee, double pt[3], int cflag, double *curv) |
Get second derivative values at a point. | |
VEXTERNC int | Vgrid_gradient (Vgrid *thee, double pt[3], double grad[3]) |
Get first derivative values at a point. | |
VEXTERNC int | Vgrid_readGZ (Vgrid *thee, const char *fname) |
Read in OpenDX data in GZIP format. | |
VEXTERNC 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. | |
VEXTERNC 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. | |
VEXTERNC int | Vgrid_readDX (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname) |
Read in data in OpenDX grid format. | |
VEXTERNC void | Vgrid_writeDXBIN (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname, char *title, double *pvec) |
Write out the binary data in OpenDX grid format. | |
VEXTERNC int | Vgrid_readDXBIN (Vgrid *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname) |
Read in binary data in OpenDX grid format. | |
VEXTERNC double | Vgrid_integrate (Vgrid *thee) |
Get the integral of the data. | |
VEXTERNC double | Vgrid_normL1 (Vgrid *thee) |
Get the ![]() | |
VEXTERNC double | Vgrid_normL2 (Vgrid *thee) |
Get the ![]() | |
VEXTERNC double | Vgrid_normLinf (Vgrid *thee) |
Get the ![]() | |
VEXTERNC double | Vgrid_seminormH1 (Vgrid *thee) |
Get the ![]() | |
VEXTERNC double | Vgrid_normH1 (Vgrid *thee) |
Get the ![]() | |
Oracle for Cartesian mesh data.
#define VGRID_DIGITS 6 |
VEXTERNC 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)
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 |
VEXTERNC 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)
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 |
VEXTERNC int Vgrid_curvature | ( | Vgrid * | thee, |
double | pt[3], | ||
int | cflag, | ||
double * | curv ) |
Get second derivative values at a point.
thee | Pointer to Vgrid object |
pt | Location to evaluate second derivative |
cflag |
|
curv | Specified curvature value |
VEXTERNC void Vgrid_dtor | ( | Vgrid ** | thee | ) |
VEXTERNC void Vgrid_dtor2 | ( | Vgrid * | thee | ) |
VEXTERNC int Vgrid_gradient | ( | Vgrid * | thee, |
double | pt[3], | ||
double | grad[3] ) |
VEXTERNC double Vgrid_integrate | ( | Vgrid * | thee | ) |
VEXTERNC unsigned long int Vgrid_memChk | ( | Vgrid * | thee | ) |
VEXTERNC double Vgrid_normH1 | ( | Vgrid * | thee | ) |
VEXTERNC double Vgrid_normL1 | ( | Vgrid * | thee | ) |
VEXTERNC double Vgrid_normL2 | ( | Vgrid * | thee | ) |
VEXTERNC double Vgrid_normLinf | ( | Vgrid * | thee | ) |
VEXTERNC int Vgrid_readDX | ( | Vgrid * | thee, |
const char * | iodev, | ||
const char * | iofmt, | ||
const char * | thost, | ||
const char * | fname ) |
Read in data in OpenDX grid format.
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 |
Load grid from an input file using sockets.
VEXTERNC int Vgrid_readDXBIN | ( | Vgrid * | thee, |
const char * | iodev, | ||
const char * | iofmt, | ||
const char * | thost, | ||
const char * | fname ) |
Read in binary data in OpenDX grid format.
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 |
Load grid from an input dx binary file.
VEXTERNC int Vgrid_readGZ | ( | Vgrid * | thee, |
const char * | fname ) |
VEXTERNC double Vgrid_seminormH1 | ( | Vgrid * | thee | ) |
VEXTERNC int Vgrid_value | ( | Vgrid * | thee, |
double | x[3], | ||
double * | value ) |
VEXTERNC 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.
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 ) |
VEXTERNC void Vgrid_writeDXBIN | ( | Vgrid * | thee, |
const char * | iodev, | ||
const char * | iofmt, | ||
const char * | thost, | ||
const char * | fname, | ||
char * | title, | ||
double * | pvec ) |
Write out the binary data in OpenDX grid format.
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 ) |
VEXTERNC 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.
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 ) |