sVpbe Struct Reference
[Vpbe class]
Contains public data members for Vpbe class/module. More...
#include <vpbe.h>
Data Fields | |
| Vmem * | vmem |
| Valist * | alist |
| Vclist * | clist |
| Vacc * | acc |
| double | T |
| double | soluteDiel |
| double | solventDiel |
| double | solventRadius |
| double | bulkIonicStrength |
| double | maxIonRadius |
| int | numIon |
| double | ionConc [MAXION] |
| double | ionRadii [MAXION] |
| double | ionQ [MAXION] |
| double | xkappa |
| double | deblen |
| double | zkappa2 |
| double | zmagic |
| double | soluteCenter [3] |
| double | soluteRadius |
| double | soluteXlen |
| double | soluteYlen |
| double | soluteZlen |
| double | soluteCharge |
| double | smvolume |
| double | smsize |
| int | ipkey |
| int | paramFlag |
Detailed Description
Contains public data members for Vpbe class/module.
Field Documentation
Accessibility object
Referenced by fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), Vfetk_ctor2(), Vfetk_fillArray(), Vpbe_ctor2(), Vpbe_dtor2(), Vpbe_memChk(), Vpmg_dbForce(), and Vpmg_ibForce().
Atom (charge) list
Referenced by energyMG(), extEnergy(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), storeAtomEnergy(), Vfetk_ctor2(), Vfetk_PDE_initAssemble(), Vfetk_qfEnergy(), Vfetk_setAtomColors(), Vpbe_ctor2(), Vpmg_dbForce(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_qfEnergyPoint(), Vpmg_setPart(), and Vpmg_unsetPart().
| double sVpbe::bulkIonicStrength |
Bulk ionic strength (M)
Referenced by Vpbe_ctor2().
Atom location cell list
Referenced by Vpbe_ctor2(), and Vpbe_dtor2().
| double sVpbe::deblen |
Debye length (bulk)
Referenced by Vpbe_ctor2().
| double sVpbe::ionConc[MAXION] |
Concentration (M) of each species
Referenced by Vfetk_fillArray(), Vpbe_ctor2(), Vpbe_getIons(), and Vpmg_fillArray().
| double sVpbe::ionQ[MAXION] |
Charge (e) of each species
Referenced by Vfetk_fillArray(), Vpbe_ctor2(), Vpbe_getIons(), and Vpmg_fillArray().
| double sVpbe::ionRadii[MAXION] |
Ionic radius (A) of each species
Referenced by Vpbe_ctor2(), and Vpbe_getIons().
| int sVpbe::ipkey |
PBE calculation type (this is a cached copy it should not be used directly in code)
Referenced by Vpbe_ctor2(), and Vpmg_qmEnergy().
| double sVpbe::maxIonRadius |
Max ion radius (A; used for calculating accessiblity and defining volumes for ionic strength coeffcients)
Referenced by Vfetk_fillArray(), Vpbe_ctor2(), Vpmg_fillArray(), and writedataMG().
| int sVpbe::numIon |
Total number of ion species
Referenced by Vfetk_fillArray(), Vpbe_ctor2(), Vpbe_getIons(), and Vpmg_fillArray().
| int sVpbe::paramFlag |
Check to see if the parameters have been set
Referenced by Vpbe_ctor2().
| double sVpbe::smsize |
Size-Modified PBE size
Referenced by Vpbe_ctor2(), Vpmg_ctor2(), and Vpmg_qmEnergySMPBE().
| double sVpbe::smvolume |
Size-Modified PBE relative volume
Referenced by Vpbe_ctor2(), Vpmg_ctor2(), and Vpmg_qmEnergySMPBE().
| double sVpbe::soluteCenter[3] |
Center of solute molecule (A)
Referenced by Vpbe_ctor2().
| double sVpbe::soluteCharge |
Charge of solute molecule (e)
Referenced by Vpbe_ctor2().
| double sVpbe::soluteDiel |
Solute dielectric constant (unitless)
Referenced by Vpbe_ctor2().
| double sVpbe::soluteRadius |
Radius of solute molecule (A)
Referenced by Vpbe_ctor2().
| double sVpbe::soluteXlen |
Solute length in x-direction
Referenced by Vpbe_ctor2().
| double sVpbe::soluteYlen |
Solute length in y-direction
Referenced by Vpbe_ctor2().
| double sVpbe::soluteZlen |
Solute length in z-direction
Referenced by Vpbe_ctor2().
| double sVpbe::solventDiel |
Solvent dielectric constant (unitless)
Referenced by Vpbe_ctor2().
| double sVpbe::solventRadius |
Solvent probe radius (angstroms) for accessibility; determining defining volumes for the dielectric coefficient
Referenced by Vfetk_fillArray(), Vpbe_ctor2(), and Vpmg_fillArray().
| double sVpbe::T |
Temperature (K)
Referenced by Vpbe_ctor2().
| Vmem* sVpbe::vmem |
Memory management object
Referenced by Vpbe_ctor2(), and Vpbe_dtor2().
| double sVpbe::xkappa |
Debye-Huckel parameter (bulk)
Referenced by Vpbe_ctor2().
| double sVpbe::zkappa2 |
Square of modified Debye-Huckel parameter (bulk)
Referenced by Vpbe_ctor2().
| double sVpbe::zmagic |
Delta function scaling parameter
Referenced by Vpbe_ctor2().
The documentation for this struct was generated from the following file:
