Potential oracle for Cartesian mesh data.
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Data Structures |
struct | sVopot |
| Electrostatic potential oracle for Cartesian mesh data. More...
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Files |
file | vopot.h |
| Potential oracle for Cartesian mesh data.
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file | vopot.c |
| Class Vopot methods.
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Typedefs |
typedef struct sVopot | Vopot |
| Declaration of the Vopot class as the Vopot structure.
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Functions |
VEXTERNC Vopot * | Vopot_ctor (Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl) |
| Construct Vopot object with values obtained from Vpmg_readDX (for example)
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VEXTERNC int | Vopot_ctor2 (Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl) |
| Initialize Vopot object with values obtained from Vpmg_readDX (for example)
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VEXTERNC int | Vopot_pot (Vopot *thee, double x[3], double *pot) |
| Get potential value (from mesh or approximation) at a point.
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VEXTERNC void | Vopot_dtor (Vopot **thee) |
| Object destructor.
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VEXTERNC void | Vopot_dtor2 (Vopot *thee) |
| FORTRAN stub object destructor.
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VEXTERNC int | Vopot_curvature (Vopot *thee, double pt[3], int cflag, double *curv) |
| Get second derivative values at a point.
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VEXTERNC int | Vopot_gradient (Vopot *thee, double pt[3], double grad[3]) |
| Get first derivative values at a point.
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Detailed Description
Potential oracle for Cartesian mesh data.
Function Documentation
Construct Vopot object with values obtained from Vpmg_readDX (for example)
- Author:
- Nathan Baker
- Parameters:
-
mgrid | Multiple grid object containing potential data (in units kT/e) |
pbe | Pointer to Vpbe object for parameters |
bcfl | Boundary condition to use for potential values off the grid |
- Returns:
- Newly allocated and initialized Vopot object
Definition at line 59 of file vopot.c.
Initialize Vopot object with values obtained from Vpmg_readDX (for example)
- Author:
- Nathan Baker
- Parameters:
-
thee | Pointer to newly allocated Vopot object |
mgrid | Multiple grid object containing potential data (in units kT/e) |
pbe | Pointer to Vpbe object for parameters |
bcfl | Boundary condition to use for potential values off the grid |
- Returns:
- 1 if successful, 0 otherwise
Definition at line 74 of file vopot.c.
VEXTERNC int Vopot_curvature |
( |
Vopot * |
thee, |
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double |
pt[3], |
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int |
cflag, |
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double * |
curv |
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) |
| |
Get second derivative values at a point.
- Author:
- Nathan Baker
- Parameters:
-
thee | Pointer to Vopot object |
pt | Location to evaluate second derivative |
cflag |
- 0: Reduced Maximal Curvature
- 1: Mean Curvature (Laplace)
- 2: Gauss Curvature
- 3: True Maximal Curvature
|
curv | Set to specified curvature value |
- Returns:
- 1 if successful, 0 otherwise
Definition at line 208 of file vopot.c.
VEXTERNC void Vopot_dtor |
( |
Vopot ** |
thee ) |
|
Object destructor.
- Author:
- Nathan Baker
- Parameters:
-
thee | Pointer to memory location of object to be destroyed |
Definition at line 88 of file vopot.c.
VEXTERNC void Vopot_dtor2 |
( |
Vopot * |
thee ) |
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FORTRAN stub object destructor.
- Author:
- Nathan Baker
- Parameters:
-
thee | Pointer to object to be destroyed |
Definition at line 101 of file vopot.c.
VEXTERNC int Vopot_gradient |
( |
Vopot * |
thee, |
|
|
double |
pt[3], |
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double |
grad[3] |
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) |
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Get first derivative values at a point.
- Author:
- Nathan Baker
- Parameters:
-
thee | Pointer to Vopot object |
pt | Location to evaluate gradient |
grad | Gradient |
- Returns:
- 1 if successful, 0 otherwise
Definition at line 294 of file vopot.c.
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:
-
thee | Vopot obejct |
x | Point at which to evaluate potential |
pot | Set to dimensionless potential (units kT/e) at point x |
- Returns:
- 1 if successful, 0 otherwise
Definition at line 108 of file vopot.c.