APBS 3.0.0
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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 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.

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

Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy.

Definition at line 91 of file pbeparm.h.

◆ PBEparm_calcForce

Define ePBEparm_calcForce enumeration as PBEparm_calcForce.

Definition at line 107 of file pbeparm.h.

Enumeration Type Documentation

◆ 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

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
theeObject 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
theeTarget for copy
parmSource 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
theeMemory 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
theePointer 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
theePointer 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
theePBEparm object
iionIon 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
theePBEparm object
iionIon 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
theePBEparm object
iionIon 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
theeParsing object
tokToken to parse
sockSocket for additional tokens

Definition at line 1215 of file pbeparm.c.