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

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.
MGparm * MGparm_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.

Enumerator:
MCT_MANUAL 

mg-manual

MCT_AUTO 

mg-auto

MCT_PARALLEL 

mg-para

MCT_DUMMY 

mg-dummy

MCT_NONE 

unspecified

enum eMGparm_CentMeth

Centering method.

Enumerator:
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)

References VRC_FAILURE, and Vstring_strcasecmp().

Here is the call graph for this function:

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

References VRC_FAILURE, and Vstring_strcasecmp().

Here is the call graph for this function:

Vrc_Codes MGparm_check ( MGparm *  thee  ) 

Consistency check for parameter values stored in object.

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

References sMGparm::dime, MCT_AUTO, MCT_DUMMY, MCT_MANUAL, MCT_PARALLEL, sMGparm::nlev, sMGparm::parsed, sMGparm::setcgcent, sMGparm::setcglen, sMGparm::setchgm, sMGparm::setdime, sMGparm::setfgcent, sMGparm::setfglen, sMGparm::setgcent, sMGparm::setglen, sMGparm::setgrid, sMGparm::setofrac, sMGparm::setpdime, sMGparm::setrank, sMGparm::setsize, sMGparm::setUseAqua, sMGparm::type, sMGparm::useAqua, VMGNLEV, VRC_FAILURE, and VRC_SUCCESS.

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)

References sMGparm::async, sMGparm::ccenter, sMGparm::ccentmol, sMGparm::ccmeth, sMGparm::center, sMGparm::centmol, sMGparm::cglen, sMGparm::chgm, sMGparm::chgs, sMGparm::cmeth, sMGparm::dime, sMGparm::fcenter, sMGparm::fcentmol, sMGparm::fcmeth, sMGparm::fglen, sMGparm::glen, sMGparm::grid, sMGparm::method, sMGparm::nlev, sMGparm::nonlintype, sMGparm::ofrac, sMGparm::parsed, sMGparm::partDisjCenter, sMGparm::partDisjLength, sMGparm::partDisjOwnSide, sMGparm::pdime, sMGparm::proc_rank, sMGparm::proc_size, sMGparm::setasync, sMGparm::setcgcent, sMGparm::setcglen, sMGparm::setchgm, sMGparm::setdime, sMGparm::setfgcent, sMGparm::setfglen, sMGparm::setgcent, sMGparm::setglen, sMGparm::setgrid, sMGparm::setnlev, sMGparm::setnonlintype, sMGparm::setofrac, sMGparm::setpdime, sMGparm::setrank, sMGparm::setsize, sMGparm::setUseAqua, sMGparm::type, and sMGparm::useAqua.

Referenced by NOsh_calc_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

References MGparm_ctor2(), and VRC_SUCCESS.

Referenced by NOsh_calc_ctor().

Here is the call graph for this function:

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

References sMGparm::chgs, sMGparm::dime, sMGparm::nlev, sMGparm::parsed, sMGparm::partDisjOwnSide, sMGparm::pdime, sMGparm::setasync, sMGparm::setcgcent, sMGparm::setcglen, sMGparm::setchgm, sMGparm::setdime, sMGparm::setfgcent, sMGparm::setfglen, sMGparm::setgcent, sMGparm::setglen, sMGparm::setgrid, sMGparm::setnlev, sMGparm::setofrac, sMGparm::setpdime, sMGparm::setrank, sMGparm::setsize, sMGparm::setUseAqua, sMGparm::type, sMGparm::useAqua, VCM_CHARGE, VMGNLEV, VRC_FAILURE, and VRC_SUCCESS.

Referenced by MGparm_ctor().

void MGparm_dtor ( MGparm **  thee  ) 

Object destructor.

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

References MGparm_dtor2().

Referenced by NOsh_calc_dtor().

Here is the call graph for this function:

void MGparm_dtor2 ( MGparm *  thee  ) 

FORTRAN stub for object destructor.

Author:
Nathan Baker
Parameters:
thee Pointer to MGparm object

Referenced by MGparm_dtor().

double MGparm_getCenterX ( MGparm *  thee  ) 

Get center x-coordinate.

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

References sMGparm::center.

double MGparm_getCenterY ( MGparm *  thee  ) 

Get center y-coordinate.

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

References sMGparm::center.

double MGparm_getCenterZ ( MGparm *  thee  ) 

Get center z-coordinate.

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

References sMGparm::center.

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

References sMGparm::grid.

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

References sMGparm::grid.

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

References sMGparm::grid.

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

References sMGparm::dime.

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

References sMGparm::dime.

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

References sMGparm::dime.

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)

References VRC_FAILURE, and Vstring_strcasecmp().

Here is the call graph for this function:

void MGparm_setCenterX ( MGparm *  thee,
double  x 
)

Set center x-coordinate.

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

References sMGparm::center.

void MGparm_setCenterY ( MGparm *  thee,
double  y 
)

Set center y-coordinate.

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

References sMGparm::center.

void MGparm_setCenterZ ( MGparm *  thee,
double  z 
)

Set center z-coordinate.

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

References sMGparm::center.

Generated by  doxygen 1.6.2