#include <vpmg.h>

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 |
| 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().
External charge distribution map
Referenced by fillcoChargeMap(), and Vpmg_fillco().
Charge discretization method
Referenced by fillcoCharge(), Vpmg_fillco(), and Vpmg_qfEnergy().
Charge source
Referenced by fillcoCharge(), and Vpmg_ctor2().
External x-shifted dielectric map
Referenced by fillcoCoefMap(), and Vpmg_fillco().
External y-shifted dielectric map
Referenced by fillcoCoefMap(), and Vpmg_fillco().
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().
External kappa map
Referenced by fillcoCoefMap(), and Vpmg_fillco().
Information about the PBE system
Referenced by 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().
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().
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().
Indicates whether Vpmg_fillco was called with an external charge distribution map
Referenced by fillcoCharge(), Vpmg_fillco(), and Vpmg_qfEnergy().
Indicates whether Vpmg_fillco was called with an external x-shifted dielectric map
Referenced by fillcoCoef(), fillcoCoefMap(), fillcoCoefMol(), and Vpmg_fillco().
Indicates whether Vpmg_fillco was called with an external y-shifted dielectric map
Referenced by fillcoCoef(), fillcoCoefMap(), fillcoCoefMol(), and Vpmg_fillco().
Indicates whether Vpmg_fillco was called with an external z-shifted dielectric map
Referenced by fillcoCoef(), fillcoCoefMap(), fillcoCoefMol(), and Vpmg_fillco().
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 fillcoChargeMap(), fillcoCoefMap(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_qfAtomEnergy(), and Vpmg_solve().
| double* sVpmg::yf |
Mesh point y coordinates
Referenced by fillcoChargeMap(), fillcoCoefMap(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_qfAtomEnergy(), and Vpmg_solve().
| double* sVpmg::zf |
Mesh point z coordinates
Referenced by fillcoChargeMap(), fillcoCoefMap(), Vpmg_ctor2(), Vpmg_dtor2(), Vpmg_fillco(), Vpmg_qfAtomEnergy(), and Vpmg_solve().
1.5.7.1