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sMGparm Struct Reference
[MGparm class]

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

#include <mgparm.h>


Data Fields

MGparm_CalcType type
int parsed
int dime [3]
int setdime
Vchrg_Meth chgm
int setchgm
Vchrg_Src chgs
int nlev
int setnlev
double grid [3]
int setgrid
double glen [3]
int setglen
MGparm_CentMeth cmeth
double center [3]
int centmol
int setgcent
double cglen [3]
int setcglen
double fglen [3]
int setfglen
MGparm_CentMeth ccmeth
double ccenter [3]
int ccentmol
int setcgcent
MGparm_CentMeth fcmeth
double fcenter [3]
int fcentmol
int setfgcent
double partDisjCenter [3]
double partDisjLength [3]
int partDisjOwnSide [6]
int pdime [3]
int setpdime
int proc_rank
int setrank
int proc_size
int setsize
double ofrac
int setofrac
int async
int setasync
int nonlintype
int setnonlintype
int method
int setmethod
int useAqua
int setUseAqua


Detailed Description

Parameter structure for MG-specific variables from input files.

Author:
Nathan Baker and Todd Dolinsky
Note:
If you add/delete/change something in this class, the member functions -- especially MGparm_copy -- must be modified accordingly


Field Documentation

int sMGparm::async
 

Processor ID for asynchronous calculation

double sMGparm::ccenter[3]
 

Coarse grid center.

int sMGparm::ccentmol
 

Particular molecule on which we want to center the grid. This should be the appropriate index in an array of molecules, not the positive definite integer specified by the user.

MGparm_CentMeth sMGparm::ccmeth
 

Coarse grid centering method

double sMGparm::center[3]
 

Grid center. If ispart = 0, then this is only meaningful if cmeth = 0. However, if ispart = 1 and cmeth = MCM_PNT, then this is the center of the non-disjoint (overlapping) partition. If ispart = 1 and cmeth = MCM_MOL, then this is the vector that must be added to the center of the molecule to give the center of the non-disjoint partition.

int sMGparm::centmol
 

Particular molecule on which we want to center the grid. This should be the appropriate index in an array of molecules, not the positive definite integer specified by the user.

double sMGparm::cglen[3]
 

Coarse grid side lengths

Vchrg_Meth sMGparm::chgm
 

Charge discretization method

Vchrg_Src sMGparm::chgs
 

Charge source (Charge, Multipole, Induced Dipole, NL Induced

MGparm_CentMeth sMGparm::cmeth
 

Centering method

int sMGparm::dime[3]
 

Grid dimensions

double sMGparm::fcenter[3]
 

Fine grid center.

int sMGparm::fcentmol
 

Particular molecule on which we want to center the grid. This should be the appropriate index in an array of molecules, not the positive definite integer specified by the user.

MGparm_CentMeth sMGparm::fcmeth
 

Fine grid centering method

double sMGparm::fglen[3]
 

Fine grid side lengths

double sMGparm::glen[3]
 

Grid side lengths.

double sMGparm::grid[3]
 

Grid spacings

int sMGparm::method
 

Solver Method

int sMGparm::nlev
 

Levels in multigrid hierarchy

Deprecated:
Just ignored now

int sMGparm::nonlintype
 

Linearity Type Method to be used

double sMGparm::ofrac
 

Overlap fraction between procs

int sMGparm::parsed
 

Has this structure been filled? (0 = no, 1 = yes)

double sMGparm::partDisjCenter[3]
 

This gives the center of the disjoint partitions

double sMGparm::partDisjLength[3]
 

This gives the lengths of the disjoint partitions

int sMGparm::partDisjOwnSide[6]
 

Tells whether the boundary points are ours (1) or not (0)

int sMGparm::pdime[3]
 

Grid of processors to be used in calculation

int sMGparm::proc_rank
 

Rank of this processor

int sMGparm::proc_size
 

Total number of processors

int sMGparm::setasync
 

Flag,

See also:
asynch

int sMGparm::setcgcent
 

Flag,

See also:
ccmeth

int sMGparm::setcglen
 

Flag,

See also:
cglen

int sMGparm::setchgm
 

Flag,

See also:
chgm

int sMGparm::setdime
 

Flag,

See also:
dime

int sMGparm::setfgcent
 

Flag,

See also:
fcmeth

int sMGparm::setfglen
 

Flag,

See also:
fglen

int sMGparm::setgcent
 

Flag,

See also:
cmeth

int sMGparm::setglen
 

Flag,

See also:
glen

int sMGparm::setgrid
 

Flag,

See also:
grid

int sMGparm::setmethod
 

Flag,

See also:
method

int sMGparm::setnlev
 

Flag,

See also:
nlev

int sMGparm::setnonlintype
 

Flag,

See also:
nonlintype

int sMGparm::setofrac
 

Flag,

See also:
ofrac

int sMGparm::setpdime
 

Flag,

See also:
pdime

int sMGparm::setrank
 

Flag,

See also:
proc_rank

int sMGparm::setsize
 

Flag,

See also:
proc_size

int sMGparm::setUseAqua
 

Flag,

See also:
useAqua

MGparm_CalcType sMGparm::type
 

What type of MG calculation?

int sMGparm::useAqua
 

Enable use of lpbe/aqua


The documentation for this struct was generated from the following file:
Generated on Tue Apr 15 13:53:44 2008 for APBS by doxygen 1.3.4