Data Fields

sMGparm Struct Reference
[MGparm class]

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

#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/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 etol
int setetol
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

Definition at line 103 of file mgparm.h.


Field Documentation

int async

Processor ID for asynchronous calculation

Definition at line 175 of file mgparm.h.

double ccenter[3]

Coarse grid center.

Definition at line 146 of file mgparm.h.

int 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.

Definition at line 147 of file mgparm.h.

Coarse grid centering method

Definition at line 145 of file mgparm.h.

double 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.

Definition at line 127 of file mgparm.h.

int 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.

Definition at line 135 of file mgparm.h.

double cglen[3]

Coarse grid side lengths

Definition at line 141 of file mgparm.h.

Charge discretization method

Definition at line 111 of file mgparm.h.

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

Definition at line 113 of file mgparm.h.

Centering method

Definition at line 126 of file mgparm.h.

int dime[3]

Grid dimensions

Definition at line 109 of file mgparm.h.

double etol

User-defined error tolerance

Definition at line 120 of file mgparm.h.

double fcenter[3]

Fine grid center.

Definition at line 152 of file mgparm.h.

int 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.

Definition at line 153 of file mgparm.h.

Fine grid centering method

Definition at line 151 of file mgparm.h.

double fglen[3]

Fine grid side lengths

Definition at line 143 of file mgparm.h.

double glen[3]

Grid side lengths.

Definition at line 124 of file mgparm.h.

double grid[3]

Grid spacings

Definition at line 122 of file mgparm.h.

int method

Solver Method

Definition at line 181 of file mgparm.h.

int nlev

Levels in multigrid hierarchy

Deprecated:
Just ignored now

Definition at line 117 of file mgparm.h.

Linearity Type Method to be used

Definition at line 178 of file mgparm.h.

double ofrac

Overlap fraction between procs

Definition at line 173 of file mgparm.h.

int parsed

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

Definition at line 106 of file mgparm.h.

double partDisjCenter[3]

This gives the center of the disjoint partitions

Definition at line 160 of file mgparm.h.

double partDisjLength[3]

This gives the lengths of the disjoint partitions

Definition at line 162 of file mgparm.h.

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

Definition at line 164 of file mgparm.h.

int pdime[3]

Grid of processors to be used in calculation

Definition at line 167 of file mgparm.h.

int proc_rank

Rank of this processor

Definition at line 169 of file mgparm.h.

int proc_size

Total number of processors

Definition at line 171 of file mgparm.h.

int setasync

Flag,

See also:
asynch

Definition at line 176 of file mgparm.h.

int setcgcent

Flag,

See also:
ccmeth

Definition at line 150 of file mgparm.h.

int setcglen

Flag,

See also:
cglen

Definition at line 142 of file mgparm.h.

int setchgm

Flag,

See also:
chgm

Definition at line 112 of file mgparm.h.

int setdime

Flag,

See also:
dime

Definition at line 110 of file mgparm.h.

int setetol

Flag,

See also:
etol

Definition at line 121 of file mgparm.h.

int setfgcent

Flag,

See also:
fcmeth

Definition at line 156 of file mgparm.h.

int setfglen

Flag,

See also:
fglen

Definition at line 144 of file mgparm.h.

int setgcent

Flag,

See also:
cmeth

Definition at line 138 of file mgparm.h.

int setglen

Flag,

See also:
glen

Definition at line 125 of file mgparm.h.

int setgrid

Flag,

See also:
grid

Definition at line 123 of file mgparm.h.

int setmethod

Flag,

See also:
method

Definition at line 182 of file mgparm.h.

int setnlev

Flag,

See also:
nlev

Definition at line 119 of file mgparm.h.

Flag,

See also:
nonlintype

Definition at line 179 of file mgparm.h.

int setofrac

Flag,

See also:
ofrac

Definition at line 174 of file mgparm.h.

int setpdime

Flag,

See also:
pdime

Definition at line 168 of file mgparm.h.

int setrank

Flag,

See also:
proc_rank

Definition at line 170 of file mgparm.h.

int setsize

Flag,

See also:
proc_size

Definition at line 172 of file mgparm.h.

Flag,

See also:
useAqua

Definition at line 185 of file mgparm.h.

What type of MG calculation?

Definition at line 105 of file mgparm.h.

int useAqua

Enable use of lpbe/aqua

Definition at line 184 of file mgparm.h.


The documentation for this struct was generated from the following file: