PBEparm class

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

Files
file	pbeparm.h
	Contains declarations for class PBEparm.
Data Structures
struct	sPBEparm
	Parameter structure for PBE variables from input files. More...
Defines
#define	PBEPARM_MAXWRITE   10
	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 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
double	PBEparm_getIonCharge (PBEparm *thee, int iion)
	Get charge (e) of specified ion species.
double	PBEparm_getIonConc (PBEparm *thee, int iion)
	Get concentration (M) of specified ion species.
double	PBEparm_getIonRadius (PBEparm *thee, int iion)
	Get radius (A) of specified ion species.
PBEparm *	PBEparm_ctor ()
	Construct PBEparm object.
int	PBEparm_ctor2 (PBEparm *thee)
	FORTRAN stub to construct PBEparm object.
void	PBEparm_dtor (PBEparm **thee)
	Object destructor.
void	PBEparm_dtor2 (PBEparm *thee)
	FORTRAN stub for object destructor.
int	PBEparm_check (PBEparm *thee)
	Consistency check for parameter values stored in object.
void	PBEparm_copy (PBEparm *thee, PBEparm *parm)
	Copy PBEparm object into thee.
int	PBEparm_parseToken (PBEparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
	Parse a keyword from an input file.

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Detailed Description

Parameter structure for PBE variables independent of solver.

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Enumeration Type Documentation

enum ePBEparm_calcEnergy

Define energy calculation enumeration. Enumeration values: PCE_NO  Do not perform energy calculation PCE_TOTAL  Calculate total energy only PCE_COMPS  Calculate per-atom energy components

enum ePBEparm_calcForce

Define force calculation enumeration. Enumeration values: PCF_NO  Do not perform force calculation PCF_TOTAL  Calculate total force only PCF_COMPS  Calculate per-atom force components

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Function Documentation

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

void PBEparm_copy (  PBEparm *  thee, PBEparm *  parm )

Copy PBEparm object into thee. Author: Nathan Baker Parameters: parm  Target for copy Source for copy

PBEparm* PBEparm_ctor (   )

Construct PBEparm object. Author: Nathan Baker Returns: Newly allocated and initialized PBEparm object

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

void PBEparm_dtor (  PBEparm **  thee  )

Object destructor. Author: Nathan Baker Parameters: thee  Pointer to memory location of object

void PBEparm_dtor2 (  PBEparm *  thee  )

FORTRAN stub for object destructor. Author: Nathan Baker Parameters: thee  Pointer to object to be destroyed

double PBEparm_getIonCharge (  PBEparm *  thee, int  iion )

Get charge (e) of specified ion species. Author: Nathan Baker Returns: Charge of ion species (e) Parameters: iion  PBEparm object Ion species ID/index

double PBEparm_getIonConc (  PBEparm *  thee, int  iion )

Get concentration (M) of specified ion species. Author: Nathan Baker Returns: Concentration of ion species (M) Parameters: iion  PBEparm object Ion species ID/index

double PBEparm_getIonRadius (  PBEparm *  thee, int  iion )

Get radius (A) of specified ion species. Author: Nathan Baker Returns: Radius of ion species (A) Parameters: iion  PBEparm object Ion species ID/index

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

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