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

#include </builddir/build/BUILD/apbs-3.0.0-build/apbs-3.0.0/src/generic/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 114 of file mgparm.h.

Field Documentation

◆ async

int async

Processor ID for asynchronous calculation

Definition at line 186 of file mgparm.h.

◆ ccenter

double ccenter[3]

Coarse grid center.

Definition at line 157 of file mgparm.h.

◆ ccentmol

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 158 of file mgparm.h.

◆ ccmeth

MGparm_CentMeth ccmeth

Coarse grid centering method

Definition at line 156 of file mgparm.h.

◆ center

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 138 of file mgparm.h.

◆ centmol

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 146 of file mgparm.h.

◆ cglen

double cglen[3]

Coarse grid side lengths

Definition at line 152 of file mgparm.h.

◆ chgm

Vchrg_Meth chgm

Charge discretization method

Definition at line 122 of file mgparm.h.

◆ chgs

Vchrg_Src chgs

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

Definition at line 124 of file mgparm.h.

◆ cmeth

MGparm_CentMeth cmeth

Centering method

Definition at line 137 of file mgparm.h.

◆ dime

int dime[3]

Grid dimensions

Definition at line 120 of file mgparm.h.

◆ etol

double etol

User-defined error tolerance

Definition at line 131 of file mgparm.h.

◆ fcenter

double fcenter[3]

Fine grid center.

Definition at line 163 of file mgparm.h.

◆ fcentmol

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 164 of file mgparm.h.

◆ fcmeth

MGparm_CentMeth fcmeth

Fine grid centering method

Definition at line 162 of file mgparm.h.

◆ fglen

double fglen[3]

Fine grid side lengths

Definition at line 154 of file mgparm.h.

◆ glen

double glen[3]

Grid side lengths.

Definition at line 135 of file mgparm.h.

◆ grid

double grid[3]

Grid spacings

Definition at line 133 of file mgparm.h.

◆ method

int method

Solver Method

Definition at line 192 of file mgparm.h.

◆ nlev

int nlev

Levels in multigrid hierarchy

Deprecated: Just ignored now

Definition at line 128 of file mgparm.h.

◆ nonlintype

int nonlintype

Linearity Type Method to be used

Definition at line 189 of file mgparm.h.

◆ ofrac

double ofrac

Overlap fraction between procs

Definition at line 184 of file mgparm.h.

◆ parsed

int parsed

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

Definition at line 117 of file mgparm.h.

◆ partDisjCenter

double partDisjCenter[3]

This gives the center of the disjoint partitions

Definition at line 171 of file mgparm.h.

◆ partDisjLength

double partDisjLength[3]

This gives the lengths of the disjoint partitions

Definition at line 173 of file mgparm.h.

◆ partDisjOwnSide

int partDisjOwnSide[6]

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

Definition at line 175 of file mgparm.h.

◆ pdime

int pdime[3]

Grid of processors to be used in calculation

Definition at line 178 of file mgparm.h.

◆ proc_rank

int proc_rank

Rank of this processor

Definition at line 180 of file mgparm.h.

◆ proc_size

int proc_size

Total number of processors

Definition at line 182 of file mgparm.h.

◆ setasync

int setasync

Flag,

See also: asynch

Definition at line 187 of file mgparm.h.

◆ setcgcent

int setcgcent

Flag,

See also: ccmeth

Definition at line 161 of file mgparm.h.

◆ setcglen

int setcglen

Flag,

See also: cglen

Definition at line 153 of file mgparm.h.

◆ setchgm

int setchgm

Flag,

See also: chgm

Definition at line 123 of file mgparm.h.

◆ setdime

int setdime

Flag,

See also: dime

Definition at line 121 of file mgparm.h.

◆ setetol

int setetol

Flag,

See also: etol

Definition at line 132 of file mgparm.h.

◆ setfgcent

int setfgcent

Flag,

See also: fcmeth

Definition at line 167 of file mgparm.h.

◆ setfglen

int setfglen

Flag,

See also: fglen

Definition at line 155 of file mgparm.h.

◆ setgcent

int setgcent

Flag,

See also: cmeth

Definition at line 149 of file mgparm.h.

◆ setglen

int setglen

Flag,

See also: glen

Definition at line 136 of file mgparm.h.

◆ setgrid

int setgrid

Flag,

See also: grid

Definition at line 134 of file mgparm.h.

◆ setmethod

int setmethod

Flag,

See also: method

Definition at line 193 of file mgparm.h.

◆ setnlev

int setnlev

Flag,

See also: nlev

Definition at line 130 of file mgparm.h.

◆ setnonlintype

int setnonlintype

Flag,

See also: nonlintype

Definition at line 190 of file mgparm.h.

◆ setofrac

int setofrac

Flag,

See also: ofrac

Definition at line 185 of file mgparm.h.

◆ setpdime

int setpdime

Flag,

See also: pdime

Definition at line 179 of file mgparm.h.

◆ setrank

int setrank

Flag,

See also: proc_rank

Definition at line 181 of file mgparm.h.

◆ setsize

int setsize

Flag,

See also: proc_size

Definition at line 183 of file mgparm.h.

◆ setUseAqua

int setUseAqua

Flag,

See also: useAqua

Definition at line 196 of file mgparm.h.

◆ type

MGparm_CalcType type

What type of MG calculation?

Definition at line 116 of file mgparm.h.

◆ useAqua

int useAqua

Enable use of lpbe/aqua

Definition at line 195 of file mgparm.h.

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

src/generic/mgparm.h

Data Fields

Detailed Description

Field Documentation

◆ async

◆ ccenter

◆ ccentmol

◆ ccmeth

◆ center

◆ centmol

◆ cglen

◆ chgm

◆ chgs

◆ cmeth

◆ dime

◆ etol

◆ fcenter

◆ fcentmol

◆ fcmeth

◆ fglen

◆ glen

◆ grid

◆ method

◆ nlev

◆ nonlintype

◆ ofrac

◆ parsed

◆ partDisjCenter

◆ partDisjLength

◆ partDisjOwnSide

◆ pdime

◆ proc_rank

◆ proc_size

◆ setasync

◆ setcgcent

◆ setcglen

◆ setchgm

◆ setdime

◆ setetol

◆ setfgcent

◆ setfglen

◆ setgcent

◆ setglen

◆ setgrid

◆ setmethod

◆ setnlev

◆ setnonlintype

◆ setofrac

◆ setpdime

◆ setrank

◆ setsize

◆ setUseAqua

◆ type

◆ useAqua