Parameter structure for MG-specific variables from input files.
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#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/mgparm.h>
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
Processor ID for asynchronous calculation
Definition at line 175 of file mgparm.h.
Coarse grid center.
Definition at line 146 of file mgparm.h.
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.
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.
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.
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.
Grid dimensions
Definition at line 109 of file mgparm.h.
User-defined error tolerance
Definition at line 120 of file mgparm.h.
Fine grid center.
Definition at line 152 of file mgparm.h.
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.
Fine grid side lengths
Definition at line 143 of file mgparm.h.
Grid side lengths.
Definition at line 124 of file mgparm.h.
Linearity Type Method to be used
Definition at line 178 of file mgparm.h.
Overlap fraction between procs
Definition at line 173 of file mgparm.h.
Has this structure been filled? (0 = no, 1 = yes)
Definition at line 106 of file mgparm.h.
This gives the center of the disjoint partitions
Definition at line 160 of file mgparm.h.
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.
Grid of processors to be used in calculation
Definition at line 167 of file mgparm.h.
Rank of this processor
Definition at line 169 of file mgparm.h.
Total number of processors
Definition at line 171 of file mgparm.h.
Flag,
- See also:
- asynch
Definition at line 176 of file mgparm.h.
What type of MG calculation?
Definition at line 105 of file mgparm.h.
Enable use of lpbe/aqua
Definition at line 184 of file mgparm.h.
The documentation for this struct was generated from the following file: