Data Structures | Files | Defines | Typedefs | Enumerations | Functions

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

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 PBEparmPBEparm_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.


Enumeration Type Documentation

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 72 of file pbeparm.h.

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 88 of file pbeparm.h.


Function Documentation

VEXTERNC int PBEparm_check ( PBEparm thee )

Consistency check for parameter values stored in object.

Author:
Nathan Baker
Returns:
1 if OK, 0 otherwise
Parameters:
theeObject to be checked

Definition at line 177 of file pbeparm.c.

VEXTERNC void PBEparm_copy ( PBEparm thee,
PBEparm parm 
)

Copy PBEparm object into thee.

Author:
Nathan Baker
Parameters:
theeTarget for copy
parmSource for copy

Definition at line 277 of file pbeparm.c.

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VEXTERNC PBEparm* PBEparm_ctor (  )

Construct PBEparm object.

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

Definition at line 98 of file pbeparm.c.

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VEXTERNC int PBEparm_ctor2 ( PBEparm thee )

FORTRAN stub to construct PBEparm object.

Author:
Nathan Baker
Returns:
1 if succesful, 0 otherwise
Parameters:
theeMemory location for object

Definition at line 109 of file pbeparm.c.

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VEXTERNC void PBEparm_dtor ( PBEparm **  thee )

Object destructor.

Author:
Nathan Baker
Parameters:
theePointer to memory location of object

Definition at line 167 of file pbeparm.c.

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VEXTERNC void PBEparm_dtor2 ( PBEparm thee )

FORTRAN stub for object destructor.

Author:
Nathan Baker
Parameters:
theePointer to object to be destroyed

Definition at line 175 of file pbeparm.c.

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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:
theePBEparm object
iionIon species ID/index

Definition at line 59 of file pbeparm.c.

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:
theePBEparm object
iionIon species ID/index

Definition at line 65 of file pbeparm.c.

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:
theePBEparm object
iionIon species ID/index

Definition at line 71 of file pbeparm.c.

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:
theeParsing object
tokToken to parse
sockSocket for additional tokens

Definition at line 1200 of file pbeparm.c.

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