Parameter which holds useful parameters for generic multigrid calculations. More...

Files
file	mgparm.c
	Class MGparm methods.

file	mgparm.h
	Contains declarations for class MGparm.

Data Structures
struct	sMGparm
	Parameter structure for MG-specific variables from input files. More...

Typedefs
typedef enum eMGparm_CalcType	MGparm_CalcType
	Declare MGparm_CalcType type.

typedef enum eMGparm_CentMeth	MGparm_CentMeth
	Declare MGparm_CentMeth type.

typedef struct sMGparm	MGparm
	Declaration of the MGparm class as the MGparm structure.

Enumerations
enum	eMGparm_CalcType { MCT_MANUAL =0 , MCT_AUTO =1 , MCT_PARALLEL =2 , MCT_DUMMY =3 , MCT_NONE =4 }
	Calculation type. More...

enum	eMGparm_CentMeth { MCM_POINT =0 , MCM_MOLECULE =1 , MCM_FOCUS =2 }
	Centering method. More...

Functions
VEXTERNC Vrc_Codes	APOLparm_parseToken (APOLparm thee, char tok[VMAX_BUFSIZE], Vio sock)
	Parse an MG keyword from an input file.

VEXTERNC Vrc_Codes	FEMparm_parseToken (FEMparm thee, char tok[VMAX_BUFSIZE], Vio sock)
	Parse an MG keyword from an input file.

VEXTERNC int	MGparm_getNx (MGparm *thee)
	Get number of grid points in x direction.

VEXTERNC int	MGparm_getNy (MGparm *thee)
	Get number of grid points in y direction.

VEXTERNC int	MGparm_getNz (MGparm *thee)
	Get number of grid points in z direction.

VEXTERNC double	MGparm_getHx (MGparm *thee)
	Get grid spacing in x direction (Å)

VEXTERNC double	MGparm_getHy (MGparm *thee)
	Get grid spacing in y direction (Å)

VEXTERNC double	MGparm_getHz (MGparm *thee)
	Get grid spacing in z direction (Å)

VEXTERNC void	MGparm_setCenterX (MGparm *thee, double x)
	Set center x-coordinate.

VEXTERNC void	MGparm_setCenterY (MGparm *thee, double y)
	Set center y-coordinate.

VEXTERNC void	MGparm_setCenterZ (MGparm *thee, double z)
	Set center z-coordinate.

VEXTERNC double	MGparm_getCenterX (MGparm *thee)
	Get center x-coordinate.

VEXTERNC double	MGparm_getCenterY (MGparm *thee)
	Get center y-coordinate.

VEXTERNC double	MGparm_getCenterZ (MGparm *thee)
	Get center z-coordinate.

VEXTERNC MGparm *	MGparm_ctor (MGparm_CalcType type)
	Construct MGparm object.

VEXTERNC Vrc_Codes	MGparm_ctor2 (MGparm *thee, MGparm_CalcType type)
	FORTRAN stub to construct MGparm object.

VEXTERNC void	MGparm_dtor (MGparm **thee)
	Object destructor.

VEXTERNC void	MGparm_dtor2 (MGparm *thee)
	FORTRAN stub for object destructor.

VEXTERNC Vrc_Codes	MGparm_check (MGparm *thee)
	Consistency check for parameter values stored in object.

VEXTERNC void	MGparm_copy (MGparm thee, MGparm parm)
	Copy MGparm object into thee.

VEXTERNC Vrc_Codes	MGparm_parseToken (MGparm thee, char tok[VMAX_BUFSIZE], Vio sock)
	Parse an MG keyword from an input file.

Detailed Description

Parameter which holds useful parameters for generic multigrid calculations.

Typedef Documentation

◆ MGparm

typedef struct sMGparm MGparm

Declaration of the MGparm class as the MGparm structure.

Definition at line 203 of file mgparm.h.

◆ MGparm_CalcType

typedef enum eMGparm_CalcType MGparm_CalcType

Declare MGparm_CalcType type.

Definition at line 89 of file mgparm.h.

◆ MGparm_CentMeth

typedef enum eMGparm_CentMeth MGparm_CentMeth

Declare MGparm_CentMeth type.

Definition at line 105 of file mgparm.h.

Enumeration Type Documentation

◆ eMGparm_CalcType

enum eMGparm_CalcType

Calculation type.

Enumerator
MCT_MANUAL	mg-manual
MCT_AUTO	mg-auto
MCT_PARALLEL	mg-para
MCT_DUMMY	mg-dummy
MCT_NONE	unspecified

Definition at line 77 of file mgparm.h.

◆ eMGparm_CentMeth

enum eMGparm_CentMeth

Centering method.

Enumerator
MCM_POINT	Center on a point
MCM_MOLECULE	Center on a molecule
MCM_FOCUS	Determined by focusing

Definition at line 95 of file mgparm.h.

Function Documentation

◆ APOLparm_parseToken()

VEXTERNC Vrc_Codes APOLparm_parseToken	(	APOLparm *	thee,
		char	tok[VMAX_BUFSIZE],
		Vio *	sock )

Parse an MG keyword from an input file.

Author: David Gohara

Parameters

thee	MGparm object
tok	Token to parse
sock	Stream for more tokens

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

Definition at line 577 of file apolparm.c.

◆ FEMparm_parseToken()

VEXTERNC Vrc_Codes FEMparm_parseToken	(	FEMparm *	thee,
		char	tok[VMAX_BUFSIZE],
		Vio *	sock )

Parse an MG keyword from an input file.

Author: Nathan Baker

Parameters

thee	MGparm object
tok	Token to parse
sock	Stream for more tokens

Returns: VRC_SUCCESS if matched and assigned; VRC_FAILURE if matched, but there's some sort of error (i.e., too few args); VRC_WARNING if not matched

Definition at line 431 of file femparm.c.

◆ MGparm_check()

VEXTERNC Vrc_Codes MGparm_check ( MGparm * thee )

Consistency check for parameter values stored in object.

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: Success enumeration

Definition at line 185 of file mgparm.c.

◆ MGparm_copy()

VEXTERNC void MGparm_copy	(	MGparm *	thee,
		MGparm *	parm )

Copy MGparm object into thee.

Author: Nathan Baker and Todd Dolinsky

Parameters

thee	MGparm object (target for copy)
parm	MGparm object (source for copy)

Definition at line 341 of file mgparm.c.

◆ MGparm_ctor()

VEXTERNC MGparm * MGparm_ctor ( MGparm_CalcType type )

Construct MGparm object.

Author: Nathan Baker

Parameters

type	Type of MG calculation

Returns: Newly allocated and initialized MGparm object

Definition at line 114 of file mgparm.c.

◆ MGparm_ctor2()

VEXTERNC Vrc_Codes MGparm_ctor2	(	MGparm *	thee,
		MGparm_CalcType	type )

FORTRAN stub to construct MGparm object.

Author: Nathan Baker and Todd Dolinsky

Parameters

thee	Space for MGparm object
type	Type of MG calculation

Returns: Success enumeration

Definition at line 125 of file mgparm.c.

◆ MGparm_dtor()

VEXTERNC void MGparm_dtor ( MGparm ** thee )

Object destructor.

Author: Nathan Baker

Parameters

thee	Pointer to memory location of MGparm object

Definition at line 175 of file mgparm.c.

◆ MGparm_dtor2()

VEXTERNC void MGparm_dtor2 ( MGparm * thee )

FORTRAN stub for object destructor.

Author: Nathan Baker

Parameters

thee	Pointer to MGparm object

Definition at line 183 of file mgparm.c.

◆ MGparm_getCenterX()

VEXTERNC double MGparm_getCenterX ( MGparm * thee )

Get center x-coordinate.

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: x-coordinate

Definition at line 77 of file mgparm.c.

◆ MGparm_getCenterY()

VEXTERNC double MGparm_getCenterY ( MGparm * thee )

Get center y-coordinate.

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: y-coordinate

Definition at line 81 of file mgparm.c.

◆ MGparm_getCenterZ()

VEXTERNC double MGparm_getCenterZ ( MGparm * thee )

Get center z-coordinate.

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: z-coordinate

Definition at line 85 of file mgparm.c.

◆ MGparm_getHx()

VEXTERNC double MGparm_getHx ( MGparm * thee )

Get grid spacing in x direction (Å)

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: Grid spacing in the x direction

Definition at line 101 of file mgparm.c.

◆ MGparm_getHy()

VEXTERNC double MGparm_getHy ( MGparm * thee )

Get grid spacing in y direction (Å)

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: Grid spacing in the y direction

Definition at line 105 of file mgparm.c.

◆ MGparm_getHz()

VEXTERNC double MGparm_getHz ( MGparm * thee )

Get grid spacing in z direction (Å)

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: Grid spacing in the z direction

Definition at line 109 of file mgparm.c.

◆ MGparm_getNx()

VEXTERNC int MGparm_getNx ( MGparm * thee )

Get number of grid points in x direction.

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: Number of grid points in the x direction

Definition at line 89 of file mgparm.c.

◆ MGparm_getNy()

VEXTERNC int MGparm_getNy ( MGparm * thee )

Get number of grid points in y direction.

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: Number of grid points in the y direction

Definition at line 93 of file mgparm.c.

◆ MGparm_getNz()

VEXTERNC int MGparm_getNz ( MGparm * thee )

Get number of grid points in z direction.

Author: Nathan Baker

Parameters

thee	MGparm object

Returns: Number of grid points in the z direction

Definition at line 97 of file mgparm.c.

◆ MGparm_parseToken()

VEXTERNC Vrc_Codes MGparm_parseToken	(	MGparm *	thee,
		char	tok[VMAX_BUFSIZE],
		Vio *	sock )

Parse an MG keyword from an input file.

Author: Nathan Baker and Todd Dolinsky

Parameters

thee	MGparm object
tok	Token to parse
sock	Stream for more tokens

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

Definition at line 919 of file mgparm.c.

◆ MGparm_setCenterX()

VEXTERNC void MGparm_setCenterX	(	MGparm *	thee,
		double	x )

Set center x-coordinate.

Author: Nathan Baker

Parameters

thee	MGparm object
x	x-coordinate

Definition at line 65 of file mgparm.c.

◆ MGparm_setCenterY()

VEXTERNC void MGparm_setCenterY	(	MGparm *	thee,
		double	y )

Set center y-coordinate.

Author: Nathan Baker

Parameters

thee	MGparm object
y	y-coordinate

Definition at line 69 of file mgparm.c.

◆ MGparm_setCenterZ()

VEXTERNC void MGparm_setCenterZ	(	MGparm *	thee,
		double	z )

Set center z-coordinate.

Author: Nathan Baker

Parameters

thee	MGparm object
z	z-coordinate

Definition at line 73 of file mgparm.c.

Files

Data Structures

Typedefs

Enumerations

Functions

Detailed Description

Typedef Documentation

◆ MGparm

◆ MGparm_CalcType

◆ MGparm_CentMeth

Enumeration Type Documentation

◆ eMGparm_CalcType

◆ eMGparm_CentMeth

Function Documentation

◆ APOLparm_parseToken()

◆ FEMparm_parseToken()

◆ MGparm_check()

◆ MGparm_copy()

◆ MGparm_ctor()

◆ MGparm_ctor2()

◆ MGparm_dtor()

◆ MGparm_dtor2()

◆ MGparm_getCenterX()

◆ MGparm_getCenterY()

◆ MGparm_getCenterZ()

◆ MGparm_getHx()

◆ MGparm_getHy()

◆ MGparm_getHz()

◆ MGparm_getNx()

◆ MGparm_getNy()

◆ MGparm_getNz()

◆ MGparm_parseToken()

◆ MGparm_setCenterX()

◆ MGparm_setCenterY()

◆ MGparm_setCenterZ()