sVpmg Struct Reference
[Vpmg class]

Contains public data members for Vpmg class/module. More...

#include <vpmg.h>

Collaboration diagram for sVpmg:
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Data Fields

Vmem * vmem
Vpmgp * pmgp
Vpbe * pbe
double * epsx
double * epsy
double * epsz
double * kappa
double * charge
int * iparm
double * rparm
int * iwork
double * rwork
double * a1cf
double * a2cf
double * a3cf
double * ccf
double * fcf
double * tcf
double * u
double * xf
double * yf
double * zf
double * gxcf
double * gycf
double * gzcf
double * pvec
double extDiEnergy
double extQmEnergy
double extQfEnergy
double extNpEnergy
Vsurf_Meth surfMeth
double splineWin
Vchrg_Meth chargeMeth
Vchrg_Src chargeSrc
int filled
int useDielXMap
Vgrid * dielXMap
int useDielYMap
Vgrid * dielYMap
int useDielZMap
Vgrid * dielZMap
int useKappaMap
Vgrid * kappaMap
int useChargeMap
Vgrid * chargeMap

Detailed Description

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.

Field Documentation

double* sVpmg::a1cf

Operator coefficient values (a11) -- this array can be overwritten

Referenced by fillcoCoefMolDielSmooth(), Vpmg_ctor2(), Vpmg_dtor2(), and Vpmg_solve().

double* sVpmg::a2cf

Operator coefficient values (a22) -- this array can be overwritten

Referenced by fillcoCoefMolDielSmooth(), Vpmg_ctor2(), Vpmg_dtor2(), and Vpmg_solve().

double* sVpmg::a3cf

Operator coefficient values (a33) -- this array can be overwritten

Referenced by fillcoCoefMolDielSmooth(), Vpmg_ctor2(), Vpmg_dtor2(), and Vpmg_solve().

double* sVpmg::ccf

Helmholtz term -- this array can be overwritten

Referenced by Vpmg_ctor2(), Vpmg_dtor2(), and Vpmg_solve().

double* sVpmg::charge

Charge map

Referenced by fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoPermanentMultipole(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_polarizEnergy(), Vpmg_qfEnergyVolume(), Vpmg_solve(), and Vpmg_solveLaplace().

Vgrid* sVpmg::chargeMap

External charge distribution map

Referenced by fillcoChargeMap(), and Vpmg_fillco().

Vchrg_Meth sVpmg::chargeMeth

Charge discretization method

Referenced by fillcoCharge(), Vpmg_fillco(), and Vpmg_qfEnergy().

Vchrg_Src sVpmg::chargeSrc

Charge source

Referenced by fillcoCharge(), and Vpmg_ctor2().

Vgrid* sVpmg::dielXMap

External x-shifted dielectric map

Referenced by fillcoCoefMap(), and Vpmg_fillco().

Vgrid* sVpmg::dielYMap

External y-shifted dielectric map

Referenced by fillcoCoefMap(), and Vpmg_fillco().

Vgrid* sVpmg::dielZMap

External z-shifted dielectric map

Referenced by fillcoCoefMap(), and Vpmg_fillco().

double* sVpmg::epsx

X-shifted dielectric map

Referenced by fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_fillco(), and Vpmg_solve().

double* sVpmg::epsy

Y-shifted dielectric map

Referenced by fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_fillco(), and Vpmg_solve().

double* sVpmg::epsz

Y-shifted dielectric map

Referenced by fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_fillco(), and Vpmg_solve().

double sVpmg::extDiEnergy

Stores contributions to the dielectric energy from regions outside the problem domain

Referenced by extEnergy(), Vpmg_ctor2(), and Vpmg_dielEnergy().

double sVpmg::extNpEnergy

Stores contributions to the apolar energy from regions outside the problem domain

double sVpmg::extQfEnergy

Stores contributions to the fixed charge energy from regions outside the problem domain

Referenced by extEnergy(), Vpmg_ctor2(), Vpmg_qfEnergyPoint(), and Vpmg_qfEnergyVolume().

double sVpmg::extQmEnergy

Stores contributions to the mobile ion energy from regions outside the problem domain

Referenced by extEnergy(), Vpmg_ctor2(), and Vpmg_qmEnergySMPBE().

double* sVpmg::fcf

Right-hand side -- this array can be overwritten

Referenced by Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_solve(), and Vpmg_solveLaplace().

int sVpmg::filled

Indicates whether Vpmg_fillco has been called

Referenced by qfForceSpline4(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_solve(), and Vpmg_solveLaplace().

double* sVpmg::gxcf

Boundary conditions for x faces

Referenced by bcCalc(), focusFillBound(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_solve(), and Vpmg_solveLaplace().

double* sVpmg::gycf

Boundary conditions for y faces

Referenced by bcCalc(), focusFillBound(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_solve(), and Vpmg_solveLaplace().

double* sVpmg::gzcf

Boundary conditions for z faces

Referenced by bcCalc(), focusFillBound(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_solve(), and Vpmg_solveLaplace().

int* sVpmg::iparm

Passing int parameters to FORTRAN

Referenced by Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_printColComp(), and Vpmg_solve().

int* sVpmg::iwork

Work array

Referenced by Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_printColComp(), and Vpmg_solve().

double* sVpmg::kappa

Ion accessibility map (0 <= kappa(x) <= 1)

Referenced by fillcoCoefMap(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_qmEnergySMPBE(), and Vpmg_solve().

Vgrid* sVpmg::kappaMap

External kappa map

Referenced by fillcoCoefMap(), and Vpmg_fillco().

Vpbe* sVpmg::pbe

Information about the PBE system

Referenced by bcCalc(), energyMG(), extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), storeAtomEnergy(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_energy(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergy(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solve(), Vpmg_solveLaplace(), Vpmg_unsetPart(), and writedataMG().

Vpmgp* sVpmg::pmgp

Parameters

Referenced by bcCalc(), extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), solveMG(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_energy(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_printColComp(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solve(), Vpmg_solveLaplace(), Vpmg_unsetPart(), writedataMG(), and zlapSolve().

double* sVpmg::pvec

Partition mask array

Referenced by extEnergy(), Vpmg_ctor2(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_unsetPart(), and writedataMG().

double* sVpmg::rparm

Passing real parameters to FORTRAN

Referenced by Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_printColComp(), and Vpmg_solve().

double* sVpmg::rwork

Work array

Referenced by Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_printColComp(), Vpmg_solve(), and writedataMG().

double sVpmg::splineWin

Spline window parm for surf defs

Referenced by fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), Vpmg_dbForce(), Vpmg_fillco(), and Vpmg_ibForce().

Vsurf_Meth sVpmg::surfMeth

Surface definition method

Referenced by fillcoCoef(), fillcoCoefMolDiel(), fillcoCoefMolIon(), and Vpmg_fillco().

double* sVpmg::tcf

True solution

Referenced by Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_solve(), and Vpmg_solveLaplace().

double* sVpmg::u

Solution

Referenced by focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), solveMG(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_solve(), Vpmg_solveLaplace(), and zlapSolve().

int sVpmg::useChargeMap

Indicates whether Vpmg_fillco was called with an external charge distribution map

Referenced by fillcoCharge(), Vpmg_fillco(), and Vpmg_qfEnergy().

int sVpmg::useDielXMap

Indicates whether Vpmg_fillco was called with an external x-shifted dielectric map

Referenced by fillcoCoef(), fillcoCoefMap(), fillcoCoefMol(), and Vpmg_fillco().

int sVpmg::useDielYMap

Indicates whether Vpmg_fillco was called with an external y-shifted dielectric map

Referenced by fillcoCoef(), fillcoCoefMap(), fillcoCoefMol(), and Vpmg_fillco().

int sVpmg::useDielZMap

Indicates whether Vpmg_fillco was called with an external z-shifted dielectric map

Referenced by fillcoCoef(), fillcoCoefMap(), fillcoCoefMol(), and Vpmg_fillco().

int sVpmg::useKappaMap

Indicates whether Vpmg_fillco was called with an external kappa map

Referenced by fillcoCoef(), fillcoCoefMap(), fillcoCoefMol(), and Vpmg_fillco().

Vmem* sVpmg::vmem

Memory management object for this class

Referenced by storeAtomEnergy(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_memChk(), and Vpmg_printColComp().

double* sVpmg::xf

Mesh point x coordinates

Referenced by bcCalc(), fillcoChargeMap(), fillcoCoefMap(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_qfAtomEnergy(), and Vpmg_solve().

double* sVpmg::yf

Mesh point y coordinates

Referenced by bcCalc(), fillcoChargeMap(), fillcoCoefMap(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_qfAtomEnergy(), and Vpmg_solve().

double* sVpmg::zf

Mesh point z coordinates

Referenced by bcCalc(), fillcoChargeMap(), fillcoCoefMap(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_qfAtomEnergy(), and Vpmg_solve().

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