APBS  1.5
sMGparm Struct Reference

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

#include </builddir/build/BUILD/apbs-pdb2pqr-apbs-1.5/apbs/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

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

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

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

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: