Data Structures | Files | Typedefs | Enumerations | Functions

MGparm class

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

Data Structures

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

Files

file  mgparm.h
 

Contains declarations for class MGparm.


file  mgparm.c
 

Class MGparm methods.


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 MGparmMGparm_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.


Enumeration Type Documentation

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 66 of file mgparm.h.

Centering method.

Enumerator:
MCM_POINT 

Center on a point

MCM_MOLECULE 

Center on a molecule

MCM_FOCUS 

Determined by focusing

Definition at line 84 of file mgparm.h.


Function Documentation

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:
theeMGparm object
tokToken to parse
sockStream 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 571 of file apolparm.c.

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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:
theeMGparm object
tokToken to parse
sockStream 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 417 of file femparm.c.

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VEXTERNC Vrc_Codes MGparm_check ( MGparm thee )

Consistency check for parameter values stored in object.

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
Success enumeration

Definition at line 181 of file mgparm.c.

VEXTERNC void MGparm_copy ( MGparm thee,
MGparm parm 
)

Copy MGparm object into thee.

Author:
Nathan Baker and Todd Dolinsky
Parameters:
theeMGparm object (target for copy)
parmMGparm object (source for copy)

Definition at line 337 of file mgparm.c.

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VEXTERNC MGparm* MGparm_ctor ( MGparm_CalcType  type )

Construct MGparm object.

Author:
Nathan Baker
Parameters:
typeType of MG calculation
Returns:
Newly allocated and initialized MGparm object

Definition at line 110 of file mgparm.c.

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VEXTERNC Vrc_Codes MGparm_ctor2 ( MGparm thee,
MGparm_CalcType  type 
)

FORTRAN stub to construct MGparm object.

Author:
Nathan Baker and Todd Dolinsky
Parameters:
theeSpace for MGparm object
typeType of MG calculation
Returns:
Success enumeration

Definition at line 121 of file mgparm.c.

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VEXTERNC void MGparm_dtor ( MGparm **  thee )

Object destructor.

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

Definition at line 171 of file mgparm.c.

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VEXTERNC void MGparm_dtor2 ( MGparm thee )

FORTRAN stub for object destructor.

Author:
Nathan Baker
Parameters:
theePointer to MGparm object

Definition at line 179 of file mgparm.c.

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VEXTERNC double MGparm_getCenterX ( MGparm thee )

Get center x-coordinate.

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
x-coordinate

Definition at line 73 of file mgparm.c.

VEXTERNC double MGparm_getCenterY ( MGparm thee )

Get center y-coordinate.

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
y-coordinate

Definition at line 77 of file mgparm.c.

VEXTERNC double MGparm_getCenterZ ( MGparm thee )

Get center z-coordinate.

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
z-coordinate

Definition at line 81 of file mgparm.c.

VEXTERNC double MGparm_getHx ( MGparm thee )

Get grid spacing in x direction (Å)

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
Grid spacing in the x direction

Definition at line 97 of file mgparm.c.

VEXTERNC double MGparm_getHy ( MGparm thee )

Get grid spacing in y direction (Å)

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
Grid spacing in the y direction

Definition at line 101 of file mgparm.c.

VEXTERNC double MGparm_getHz ( MGparm thee )

Get grid spacing in z direction (Å)

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
Grid spacing in the z direction

Definition at line 105 of file mgparm.c.

VEXTERNC int MGparm_getNx ( MGparm thee )

Get number of grid points in x direction.

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
Number of grid points in the x direction

Definition at line 85 of file mgparm.c.

VEXTERNC int MGparm_getNy ( MGparm thee )

Get number of grid points in y direction.

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
Number of grid points in the y direction

Definition at line 89 of file mgparm.c.

VEXTERNC int MGparm_getNz ( MGparm thee )

Get number of grid points in z direction.

Author:
Nathan Baker
Parameters:
theeMGparm object
Returns:
Number of grid points in the z direction

Definition at line 93 of file mgparm.c.

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:
theeMGparm object
tokToken to parse
sockStream 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 915 of file mgparm.c.

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VEXTERNC void MGparm_setCenterX ( MGparm thee,
double  x 
)

Set center x-coordinate.

Author:
Nathan Baker
Parameters:
theeMGparm object
xx-coordinate

Definition at line 61 of file mgparm.c.

VEXTERNC void MGparm_setCenterY ( MGparm thee,
double  y 
)

Set center y-coordinate.

Author:
Nathan Baker
Parameters:
theeMGparm object
yy-coordinate

Definition at line 65 of file mgparm.c.

VEXTERNC void MGparm_setCenterZ ( MGparm thee,
double  z 
)

Set center z-coordinate.

Author:
Nathan Baker
Parameters:
theeMGparm object
zz-coordinate

Definition at line 69 of file mgparm.c.