APBS  1.4.1
Vopot class

Potential oracle for Cartesian mesh data. More...

Files

file  vopot.c
 Class Vopot methods.
 
file  vopot.h
 Potential oracle for Cartesian mesh data.
 

Data Structures

struct  sVopot
 Electrostatic potential oracle for Cartesian mesh data. More...
 

Typedefs

typedef struct sVopot Vopot
 Declaration of the Vopot class as the Vopot structure.
 

Functions

VEXTERNC VopotVopot_ctor (Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
 Construct Vopot object with values obtained from Vpmg_readDX (for example) More...
 
VEXTERNC int Vopot_ctor2 (Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
 Initialize Vopot object with values obtained from Vpmg_readDX (for example) More...
 
VEXTERNC int Vopot_pot (Vopot *thee, double x[3], double *pot)
 Get potential value (from mesh or approximation) at a point. More...
 
VEXTERNC void Vopot_dtor (Vopot **thee)
 Object destructor. More...
 
VEXTERNC void Vopot_dtor2 (Vopot *thee)
 FORTRAN stub object destructor. More...
 
VEXTERNC int Vopot_curvature (Vopot *thee, double pt[3], int cflag, double *curv)
 Get second derivative values at a point. More...
 
VEXTERNC int Vopot_gradient (Vopot *thee, double pt[3], double grad[3])
 Get first derivative values at a point. More...
 

Detailed Description

Potential oracle for Cartesian mesh data.

Function Documentation

◆ Vopot_ctor()

VEXTERNC Vopot* Vopot_ctor ( Vmgrid mgrid,
Vpbe pbe,
Vbcfl  bcfl 
)

Construct Vopot object with values obtained from Vpmg_readDX (for example)

Author
Nathan Baker
Parameters
mgridMultiple grid object containing potential data (in units kT/e)
pbePointer to Vpbe object for parameters
bcflBoundary condition to use for potential values off the grid
Returns
Newly allocated and initialized Vopot object

Definition at line 65 of file vopot.c.

◆ Vopot_ctor2()

VEXTERNC int Vopot_ctor2 ( Vopot thee,
Vmgrid mgrid,
Vpbe pbe,
Vbcfl  bcfl 
)

Initialize Vopot object with values obtained from Vpmg_readDX (for example)

Author
Nathan Baker
Parameters
theePointer to newly allocated Vopot object
mgridMultiple grid object containing potential data (in units kT/e)
pbePointer to Vpbe object for parameters
bcflBoundary condition to use for potential values off the grid
Returns
1 if successful, 0 otherwise

Definition at line 80 of file vopot.c.

◆ Vopot_curvature()

VEXTERNC int Vopot_curvature ( Vopot thee,
double  pt[3],
int  cflag,
double *  curv 
)

Get second derivative values at a point.

Author
Nathan Baker
Parameters
theePointer to Vopot object
ptLocation to evaluate second derivative
cflag
  • 0: Reduced Maximal Curvature
  • 1: Mean Curvature (Laplace)
  • 2: Gauss Curvature
  • 3: True Maximal Curvature
curvSet to specified curvature value
Returns
1 if successful, 0 otherwise

Definition at line 214 of file vopot.c.

◆ Vopot_dtor()

VEXTERNC void Vopot_dtor ( Vopot **  thee)

Object destructor.

Author
Nathan Baker
Parameters
theePointer to memory location of object to be destroyed

Definition at line 94 of file vopot.c.

◆ Vopot_dtor2()

VEXTERNC void Vopot_dtor2 ( Vopot thee)

FORTRAN stub object destructor.

Author
Nathan Baker
Parameters
theePointer to object to be destroyed

Definition at line 107 of file vopot.c.

◆ Vopot_gradient()

VEXTERNC int Vopot_gradient ( Vopot thee,
double  pt[3],
double  grad[3] 
)

Get first derivative values at a point.

Author
Nathan Baker
Parameters
theePointer to Vopot object
ptLocation to evaluate gradient
gradGradient
Returns
1 if successful, 0 otherwise

Definition at line 300 of file vopot.c.

◆ Vopot_pot()

VEXTERNC int Vopot_pot ( Vopot thee,
double  x[3],
double *  pot 
)

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

Author
Nathan Baker
Parameters
theeVopot obejct
xPoint at which to evaluate potential
potSet to dimensionless potential (units kT/e) at point x
Returns
1 if successful, 0 otherwise

Definition at line 114 of file vopot.c.