PBEparm class

Parameter structure for PBE variables independent of solver. More...

Files
file	pbeparm.c
	Class PBEparm methods.
file	pbeparm.h
	Contains declarations for class PBEparm.

Data Structures
struct	sPBEparm
	Parameter structure for PBE variables from input files. More...

Macros
#define	PBEPARM_MAXWRITE   20
	Number of things that can be written out in a single calculation.

Typedefs
typedef enum ePBEparm_calcEnergy	PBEparm_calcEnergy
	Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy.
typedef enum ePBEparm_calcForce	PBEparm_calcForce
	Define ePBEparm_calcForce enumeration as PBEparm_calcForce.
typedef struct sPBEparm	PBEparm
	Declaration of the PBEparm class as the PBEparm structure.

Enumerations
enum	ePBEparm_calcEnergy { PCE_NO =0 , PCE_TOTAL =1 , PCE_COMPS =2 }
	Define energy calculation enumeration. More...
enum	ePBEparm_calcForce { PCF_NO =0 , PCF_TOTAL =1 , PCF_COMPS =2 }
	Define force calculation enumeration. More...

Functions
VEXTERNC double	PBEparm_getIonCharge (PBEparm *thee, int iion)
	Get charge (e) of specified ion species.
VEXTERNC double	PBEparm_getIonConc (PBEparm *thee, int iion)
	Get concentration (M) of specified ion species.
VEXTERNC double	PBEparm_getIonRadius (PBEparm *thee, int iion)
	Get radius (A) of specified ion species.
VEXTERNC PBEparm *	PBEparm_ctor ()
	Construct PBEparm object.
VEXTERNC int	PBEparm_ctor2 (PBEparm *thee)
	FORTRAN stub to construct PBEparm object.
VEXTERNC void	PBEparm_dtor (PBEparm **thee)
	Object destructor.
VEXTERNC void	PBEparm_dtor2 (PBEparm *thee)
	FORTRAN stub for object destructor.
VEXTERNC int	PBEparm_check (PBEparm *thee)
	Consistency check for parameter values stored in object.
VEXTERNC void	PBEparm_copy (PBEparm *thee, PBEparm *parm)
	Copy PBEparm object into thee.
VEXTERNC int	PBEparm_parseToken (PBEparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
	Parse a keyword from an input file.

Detailed Description

Parameter structure for PBE variables independent of solver.

Macro Definition Documentation

PBEPARM_MAXWRITE

#define PBEPARM_MAXWRITE   20

Number of things that can be written out in a single calculation.

Definition at line 75 of file pbeparm.h.

Typedef Documentation

PBEparm

typedef struct sPBEparm PBEparm

Declaration of the PBEparm class as the PBEparm structure.

Definition at line 213 of file pbeparm.h.

PBEparm_calcEnergy

typedef enum ePBEparm_calcEnergy PBEparm_calcEnergy

Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy.

Definition at line 91 of file pbeparm.h.

PBEparm_calcForce

typedef enum ePBEparm_calcForce PBEparm_calcForce

Define ePBEparm_calcForce enumeration as PBEparm_calcForce.

Definition at line 107 of file pbeparm.h.

Enumeration Type Documentation

ePBEparm_calcEnergy

enum ePBEparm_calcEnergy

Define energy calculation enumeration.

Enumerator
PCE_NO	Do not perform energy calculation
PCE_TOTAL	Calculate total energy only
PCE_COMPS	Calculate per-atom energy components

Definition at line 81 of file pbeparm.h.

ePBEparm_calcForce

enum ePBEparm_calcForce

Define force calculation enumeration.

Enumerator
PCF_NO	Do not perform force calculation
PCF_TOTAL	Calculate total force only
PCF_COMPS	Calculate per-atom force components

Definition at line 97 of file pbeparm.h.

Function Documentation

PBEparm_check()

VEXTERNC int PBEparm_check

(

PBEparm *

thee

)

Consistency check for parameter values stored in object.

Author

Nathan Baker

Returns

1 if OK, 0 otherwise

Parameters

thee	Object to be checked

Definition at line 183 of file pbeparm.c.

PBEparm_copy()

VEXTERNC void PBEparm_copy	(	PBEparm *	thee,
		PBEparm *	parm )

Copy PBEparm object into thee.

Author

Nathan Baker

Parameters

thee	Target for copy
parm	Source for copy

Definition at line 283 of file pbeparm.c.

PBEparm_ctor()

VEXTERNC PBEparm * PBEparm_ctor

(

)

Construct PBEparm object.

Author

Nathan Baker

Returns

Newly allocated and initialized PBEparm object

Definition at line 104 of file pbeparm.c.

PBEparm_ctor2()

VEXTERNC int PBEparm_ctor2

(

PBEparm *

thee

)

FORTRAN stub to construct PBEparm object.

Author

Nathan Baker

Returns

1 if succesful, 0 otherwise

Parameters

thee	Memory location for object

Definition at line 115 of file pbeparm.c.

PBEparm_dtor()

VEXTERNC void PBEparm_dtor

(

PBEparm **

thee

)

Object destructor.

Author

Nathan Baker

Parameters

thee	Pointer to memory location of object

Definition at line 173 of file pbeparm.c.

PBEparm_dtor2()

VEXTERNC void PBEparm_dtor2

(

PBEparm *

thee

)

FORTRAN stub for object destructor.

Author

Nathan Baker

Parameters

thee	Pointer to object to be destroyed

Definition at line 181 of file pbeparm.c.

PBEparm_getIonCharge()

VEXTERNC double PBEparm_getIonCharge	(	PBEparm *	thee,
		int	iion )

Get charge (e) of specified ion species.

Author

Nathan Baker

Returns

Charge of ion species (e)

Parameters

thee	PBEparm object
iion	Ion species ID/index

Definition at line 65 of file pbeparm.c.

PBEparm_getIonConc()

VEXTERNC double PBEparm_getIonConc	(	PBEparm *	thee,
		int	iion )

Get concentration (M) of specified ion species.

Author

Nathan Baker

Returns

Concentration of ion species (M)

Parameters

thee	PBEparm object
iion	Ion species ID/index

Definition at line 71 of file pbeparm.c.

PBEparm_getIonRadius()

VEXTERNC double PBEparm_getIonRadius	(	PBEparm *	thee,
		int	iion )

Get radius (A) of specified ion species.

Author

Nathan Baker

Returns

Radius of ion species (A)

Parameters

thee	PBEparm object
iion	Ion species ID/index

Definition at line 77 of file pbeparm.c.

PBEparm_parseToken()

VEXTERNC int PBEparm_parseToken	(	PBEparm *	thee,
		char	tok[VMAX_BUFSIZE],
		Vio *	sock )

Parse a keyword from an input file.

Author

Nathan Baker

Returns

1 if matched and assigned; -1 if matched, but there's some sort of error (i.e., too few args); 0 if not matched

Parameters

thee	Parsing object
tok	Token to parse
sock	Socket for additional tokens

Definition at line 1215 of file pbeparm.c.