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MGparm class

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 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

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

Vrc_Codes 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.

MGparmMGparm_ctor (MGparm_CalcType type)
 Construct MGparm object.

Vrc_Codes 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.

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

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

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

enum eMGparm_CalcType
 

Calculation type.

Enumeration values:
MCT_MANUAL  mg-manual
MCT_AUTO  mg-auto
MCT_PARALLEL  mg-para
MCT_DUMMY  mg-dummy
MCT_NONE  unspecified

enum eMGparm_CentMeth
 

Centering method.

Enumeration values:
MCM_POINT  Center on a point
MCM_MOLECULE  Center on a molecule
MCM_FOCUS  Determined by focusing


Function Documentation

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)

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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

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Vrc_Codes MGparm_check MGparm thee  ) 
 

Consistency check for parameter values stored in object.

Author:
Nathan Baker
Parameters:
thee MGparm object
Returns:
Success enumeration

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

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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

void MGparm_dtor MGparm **  thee  ) 
 

Object destructor.

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

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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

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)

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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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