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MGparm class

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


Files

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


Enumerations

enum  eMGparm_CalcType {
  MCT_MAN = 0,
  MCT_AUT = 1,
  MCT_PAR = 2,
  MCT_DUM = 3
}
 Calculation type. More...

enum  eMGparm_CentMeth {
  MCM_PNT = 0,
  MCM_MOL = 1
}
 Centering method. More...


Functions

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

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

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

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

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

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

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

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

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

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

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

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

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

double MGparm_getPartOlapCenterShiftX (MGparm *thee)
 Get x-coordinate shift of partition center in parallel calculation.

double MGparm_getPartOlapCenterShiftY (MGparm *thee)
 Get y-coordinate shift of partition center in parallel calculation.

double MGparm_getPartOlapCenterShiftZ (MGparm *thee)
 Get z-coordinate shift of partition center in parallel calculation.

MGparm * MGparm_ctor (MGparm_CalcType type)
 Construct MGparm object.

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

void MGparm_dtor (MGparm **thee)
 Object destructor.

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

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

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

int 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

enum eMGparm_CalcType
 

Calculation type.

Enumeration values:
MCT_MAN  mg-manual
MCT_AUT  mg-auto
MCT_PAR  mg-para
MCT_DUM  mg-dummy

enum eMGparm_CentMeth
 

Centering method.

Enumeration values:
MCM_PNT  Center on a point
MCM_MOL  Center on a molecule

Function Documentation

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

int MGparm_check (  MGparm *  thee  ) 
 

Consistency check for parameter values stored in object.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
1 if OK, 0 otherwise

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)

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

int 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:
1 if succesful, 0 otherwise

void MGparm_dtor (  MGparm **  thee  ) 
 

Object destructor.

Author:
Nathan Baker
Parameters:
thee Pointer to memory location of MGparm object

void MGparm_dtor2 (  MGparm *  thee  ) 
 

FORTRAN stub for object destructor.

Author:
Nathan Baker
Parameters:
thee Pointer to MGparm object

double MGparm_getCenterX (  MGparm *  thee  ) 
 

Get center x-coordinate.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
x-coordinate

double MGparm_getCenterY (  MGparm *  thee  ) 
 

Get center y-coordinate.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
y-coordinate

double MGparm_getCenterZ (  MGparm *  thee  ) 
 

Get center z-coordinate.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
z-coordinate

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

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

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

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

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

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

double MGparm_getPartOlapCenterShiftX (  MGparm *  thee  ) 
 

Get x-coordinate shift of partition center in parallel calculation.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
x-coordinate shift of partition center in parallel calculation

double MGparm_getPartOlapCenterShiftY (  MGparm *  thee  ) 
 

Get y-coordinate shift of partition center in parallel calculation.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
y-coordinate

double MGparm_getPartOlapCenterShiftZ (  MGparm *  thee  ) 
 

Get z-coordinate shift of partition center in parallel calculation.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
z-coordinate shift of partition center in parallel calculation

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

void MGparm_setCenterX (  MGparm *  thee,
double  x
) 
 

Set center x-coordinate.

Author:
Nathan Baker
Parameters:
thee MGparm object
x x-coordinate

void MGparm_setCenterY (  MGparm *  thee,
double  y
) 
 

Set center y-coordinate.

Author:
Nathan Baker
Parameters:
thee MGparm object
y y-coordinate

void MGparm_setCenterZ (  MGparm *  thee,
double  z
) 
 

Set center z-coordinate.

Author:
Nathan Baker
Parameters:
thee MGparm object
z z-coordinate

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