Contains public data members for Vpmg class/module.
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#include </builddir/build/BUILD/apbs-pdb2pqr-apbs-1.5/apbs/src/mg/vpmg.h>
Contains public data members for Vpmg class/module.
- Author
- Nathan Baker Many of the routines and macros are borrowed from the main.c driver (written by Mike Holst) provided with the PMG code.
Definition at line 116 of file vpmg.h.
§ a1cf
Operator coefficient values (a11) – this array can be overwritten
Definition at line 138 of file vpmg.h.
§ a2cf
Operator coefficient values (a22) – this array can be overwritten
Definition at line 140 of file vpmg.h.
§ a3cf
Operator coefficient values (a33) – this array can be overwritten
Definition at line 142 of file vpmg.h.
§ ccf
Helmholtz term – this array can be overwritten
Definition at line 144 of file vpmg.h.
§ charge
Charge map
Definition at line 132 of file vpmg.h.
§ chargeMap
External charge distribution map
Definition at line 188 of file vpmg.h.
§ chargeMeth
Charge discretization method
Definition at line 165 of file vpmg.h.
§ chargeSrc
Charge source
Definition at line 166 of file vpmg.h.
§ dielXMap
External x-shifted dielectric map
Definition at line 172 of file vpmg.h.
§ dielYMap
External y-shifted dielectric map
Definition at line 175 of file vpmg.h.
§ dielZMap
External z-shifted dielectric map
Definition at line 178 of file vpmg.h.
§ epsx
X-shifted dielectric map
Definition at line 127 of file vpmg.h.
§ epsy
Y-shifted dielectric map
Definition at line 128 of file vpmg.h.
§ epsz
Y-shifted dielectric map
Definition at line 129 of file vpmg.h.
§ extDiEnergy
Stores contributions to the dielectric energy from regions outside the problem domain
Definition at line 155 of file vpmg.h.
§ extNpEnergy
Stores contributions to the apolar energy from regions outside the problem domain
Definition at line 161 of file vpmg.h.
§ extQfEnergy
Stores contributions to the fixed charge energy from regions outside the problem domain
Definition at line 159 of file vpmg.h.
§ extQmEnergy
Stores contributions to the mobile ion energy from regions outside the problem domain
Definition at line 157 of file vpmg.h.
§ fcf
Right-hand side – this array can be overwritten
Definition at line 145 of file vpmg.h.
§ filled
Indicates whether Vpmg_fillco has been called
Definition at line 168 of file vpmg.h.
§ gxcf
Boundary conditions for x faces
Definition at line 151 of file vpmg.h.
§ gycf
Boundary conditions for y faces
Definition at line 152 of file vpmg.h.
§ gzcf
Boundary conditions for z faces
Definition at line 153 of file vpmg.h.
§ iparm
Passing int parameters to FORTRAN
Definition at line 134 of file vpmg.h.
§ iwork
Work array
Definition at line 136 of file vpmg.h.
§ kappa
Ion accessibility map (0 <= kappa(x) <= 1)
Definition at line 130 of file vpmg.h.
§ kappaMap
External kappa map
Definition at line 181 of file vpmg.h.
§ pbe
Information about the PBE system
Definition at line 120 of file vpmg.h.
§ pmgp
Parameters
Definition at line 119 of file vpmg.h.
§ pot
Potential map
Definition at line 131 of file vpmg.h.
§ potMap
External potential map
Definition at line 184 of file vpmg.h.
§ pvec
Partition mask array
Definition at line 154 of file vpmg.h.
§ rparm
Passing real parameters to FORTRAN
Definition at line 135 of file vpmg.h.
§ rwork
Work array
Definition at line 137 of file vpmg.h.
§ splineWin
Spline window parm for surf defs
Definition at line 164 of file vpmg.h.
§ surfMeth
Surface definition method
Definition at line 163 of file vpmg.h.
§ tcf
True solution
Definition at line 146 of file vpmg.h.
Solution
Definition at line 147 of file vpmg.h.
§ useChargeMap
Indicates whether Vpmg_fillco was called with an external charge distribution map
Definition at line 186 of file vpmg.h.
§ useDielXMap
Indicates whether Vpmg_fillco was called with an external x-shifted dielectric map
Definition at line 170 of file vpmg.h.
§ useDielYMap
Indicates whether Vpmg_fillco was called with an external y-shifted dielectric map
Definition at line 173 of file vpmg.h.
§ useDielZMap
Indicates whether Vpmg_fillco was called with an external z-shifted dielectric map
Definition at line 176 of file vpmg.h.
§ useKappaMap
Indicates whether Vpmg_fillco was called with an external kappa map
Definition at line 179 of file vpmg.h.
§ usePotMap
Indicates whether Vpmg_fillco was called with an external potential map
Definition at line 182 of file vpmg.h.
§ vmem
Memory management object for this class
Definition at line 118 of file vpmg.h.
§ xf
Mesh point x coordinates
Definition at line 148 of file vpmg.h.
§ yf
Mesh point y coordinates
Definition at line 149 of file vpmg.h.
§ zf
Mesh point z coordinates
Definition at line 150 of file vpmg.h.
The documentation for this struct was generated from the following file: