PBEparm class

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

Data Structures
struct	sPBEparm
	Parameter structure for PBE variables from input files. More...
Files
file	pbeparm.h
	Contains declarations for class PBEparm.
file	pbeparm.c
	Class PBEparm methods.
Defines
#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
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.

---

Detailed Description

Parameter structure for PBE variables independent of solver.

---

Enumeration Type Documentation

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

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

---

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

References sPBEparm::bcfl, sPBEparm::calcenergy, sPBEparm::calcforce, sPBEparm::nion, sPBEparm::parsed, PCE_NO, PCF_NO, sPBEparm::setbcfl, sPBEparm::setcalcenergy, sPBEparm::setcalcforce, sPBEparm::setion, sPBEparm::setLmem, sPBEparm::setmdie, sPBEparm::setmemv, sPBEparm::setmolid, sPBEparm::setnion, sPBEparm::setpbetype, sPBEparm::setpdie, sPBEparm::setsdens, sPBEparm::setsdie, sPBEparm::setsrad, sPBEparm::setsrfm, sPBEparm::setswin, sPBEparm::settemp, sPBEparm::setwritemat, sPBEparm::setzmem, sPBEparm::srad, sPBEparm::srfm, VSM_MOL, VSM_MOLSMOOTH, VSM_SPLINE, VSM_SPLINE3, VSM_SPLINE4, and sPBEparm::writemat.

void PBEparm_copy	(	PBEparm *	thee,
		PBEparm *	parm
	)

Copy PBEparm object into thee.

Author:

Nathan Baker

Parameters:

parm

Target for copy Source for copy

References sPBEparm::bcfl, sPBEparm::calcenergy, sPBEparm::calcforce, sPBEparm::chargeMapID, sPBEparm::dielMapID, sPBEparm::ionc, sPBEparm::ionq, sPBEparm::ionr, sPBEparm::kappaMapID, sPBEparm::Lmem, MAXION, sPBEparm::mdie, sPBEparm::memv, sPBEparm::molid, sPBEparm::nion, sPBEparm::numwrite, sPBEparm::parsed, PBEPARM_MAXWRITE, sPBEparm::pbetype, sPBEparm::pdie, sPBEparm::sdens, sPBEparm::sdie, sPBEparm::setbcfl, sPBEparm::setcalcenergy, sPBEparm::setcalcforce, sPBEparm::setion, sPBEparm::setLmem, sPBEparm::setmdie, sPBEparm::setmemv, sPBEparm::setmolid, sPBEparm::setnion, sPBEparm::setpbetype, sPBEparm::setpdie, sPBEparm::setsdens, sPBEparm::setsdie, sPBEparm::setsmsize, sPBEparm::setsmvolume, sPBEparm::setsrad, sPBEparm::setsrfm, sPBEparm::setswin, sPBEparm::settemp, sPBEparm::setwritemat, sPBEparm::setzmem, sPBEparm::smsize, sPBEparm::smvolume, sPBEparm::srad, sPBEparm::srfm, sPBEparm::swin, sPBEparm::temp, sPBEparm::useChargeMap, sPBEparm::useDielMap, sPBEparm::useKappaMap, sPBEparm::writefmt, sPBEparm::writemat, sPBEparm::writematflag, sPBEparm::writematstem, sPBEparm::writestem, sPBEparm::writetype, and sPBEparm::zmem.

Referenced by NOsh_calc_copy().

PBEparm* PBEparm_ctor

(

)

Construct PBEparm object.

Author:

Nathan Baker

Returns:

Newly allocated and initialized PBEparm object

References PBEparm_ctor2().

Referenced by NOsh_calc_ctor().

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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

References sPBEparm::ionc, sPBEparm::ionq, sPBEparm::ionr, MAXION, sPBEparm::nion, sPBEparm::numwrite, sPBEparm::parsed, sPBEparm::sdens, sPBEparm::setbcfl, sPBEparm::setcalcenergy, sPBEparm::setcalcforce, sPBEparm::setion, sPBEparm::setLmem, sPBEparm::setmdie, sPBEparm::setmemv, sPBEparm::setmolid, sPBEparm::setnion, sPBEparm::setpbetype, sPBEparm::setpdie, sPBEparm::setsdens, sPBEparm::setsdie, sPBEparm::setsmsize, sPBEparm::setsmvolume, sPBEparm::setsrad, sPBEparm::setsrfm, sPBEparm::setswin, sPBEparm::settemp, sPBEparm::setwritemat, sPBEparm::setzmem, sPBEparm::smsize, sPBEparm::smvolume, sPBEparm::srad, sPBEparm::swin, sPBEparm::useChargeMap, sPBEparm::useDielMap, and sPBEparm::useKappaMap.

Referenced by PBEparm_ctor().

void PBEparm_dtor

(

PBEparm **

thee

)

Object destructor.

Author:

Nathan Baker

Parameters:

thee

Pointer to memory location of object

References PBEparm_dtor2().

Referenced by NOsh_calc_dtor().

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void PBEparm_dtor2

(

PBEparm *

thee

)

FORTRAN stub for object destructor.

Author:

Nathan Baker

Parameters:

thee

Pointer to object to be destroyed

Referenced by PBEparm_dtor().

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

References sPBEparm::ionq.

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

References sPBEparm::ionc.

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

References sPBEparm::ionr.

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

References Vstring_strcasecmp().

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