#include <pbeparm.h>
Data Fields | |
| int | molid |
| int | setmolid |
| int | useDielMap |
| int | dielMapID |
| int | useKappaMap |
| int | kappaMapID |
| int | useChargeMap |
| int | chargeMapID |
| Vhal_PBEType | pbetype |
| int | setpbetype |
| Vbcfl | bcfl |
| int | setbcfl |
| int | nion |
| int | setnion |
| double | ionq [MAXION] |
| double | ionc [MAXION] |
| double | ionr [MAXION] |
| int | setion [MAXION] |
| double | pdie |
| int | setpdie |
| double | sdens |
| int | setsdens |
| double | sdie |
| int | setsdie |
| Vsurf_Meth | srfm |
| int | setsrfm |
| double | srad |
| int | setsrad |
| double | swin |
| int | setswin |
| double | temp |
| int | settemp |
| double | smsize |
| int | setsmsize |
| double | smvolume |
| int | setsmvolume |
| PBEparm_calcEnergy | calcenergy |
| int | setcalcenergy |
| PBEparm_calcForce | calcforce |
| int | setcalcforce |
| int | numwrite |
| char | writestem [PBEPARM_MAXWRITE][VMAX_ARGLEN] |
| Vdata_Type | writetype [PBEPARM_MAXWRITE] |
| Vdata_Format | writefmt [PBEPARM_MAXWRITE] |
| int | writemat |
| int | setwritemat |
| char | writematstem [VMAX_ARGLEN] |
| int | writematflag |
| int | parsed |
Boundary condition method
Referenced by initMG(), PBEparm_copy(), printPBEPARM(), writedataFlat(), and writedataXML().
Energy calculation flag
Referenced by energyFE(), energyMG(), initMG(), main(), PBEparm_check(), PBEparm_copy(), printElecEnergy(), printEnergy(), printPBEPARM(), returnEnergy(), writedataFlat(), and writedataXML().
Atomic forces calculation
Referenced by forceMG(), NOsh_setupElecCalc(), PBEparm_check(), PBEparm_copy(), printElecForce(), printForce(), printPBEPARM(), writedataFlat(), and writedataXML().
Charge distribution map ID (if used)
Referenced by initMG(), and PBEparm_copy().
Dielectric map ID (if used)
Referenced by initMG(), and PBEparm_copy().
| double sPBEparm::ionc[MAXION] |
Counterion concentrations (in M)
Referenced by initMG(), PBEparm_copy(), PBEparm_ctor2(), PBEparm_getIonConc(), printPBEPARM(), writedataFlat(), and writedataXML().
| double sPBEparm::ionq[MAXION] |
Counterion charges (in e)
Referenced by initMG(), PBEparm_copy(), PBEparm_ctor2(), PBEparm_getIonCharge(), printPBEPARM(), writedataFlat(), and writedataXML().
| double sPBEparm::ionr[MAXION] |
Counterion radii (in A)
Referenced by initMG(), PBEparm_copy(), PBEparm_ctor2(), PBEparm_getIonRadius(), printPBEPARM(), writedataFlat(), and writedataXML().
Kappa map ID (if used)
Referenced by initMG(), and PBEparm_copy().
| int sPBEparm::molid |
Molecule ID to perform calculation on
Referenced by forceMG(), initMG(), PBEparm_copy(), printPBEPARM(), writedataFlat(), and writedataXML().
| int sPBEparm::nion |
Number of counterion species
Referenced by initMG(), PBEparm_check(), PBEparm_copy(), PBEparm_ctor2(), printPBEPARM(), writedataFlat(), and writedataXML().
Number of write statements encountered
Referenced by PBEparm_copy(), PBEparm_ctor2(), printPBEPARM(), writedataFE(), and writedataMG().
| int sPBEparm::parsed |
Has this been filled with anything other than the default values?
Referenced by PBEparm_check(), PBEparm_copy(), and PBEparm_ctor2().
Which version of the PBE are we solving?
Referenced by energyFE(), initMG(), PBEparm_copy(), printPBEPARM(), solveFE(), writedataFlat(), writedataMG(), and writedataXML().
| double sPBEparm::pdie |
Solute dielectric
Referenced by initMG(), PBEparm_copy(), printPBEPARM(), writedataFlat(), and writedataXML().
| double sPBEparm::sdens |
Vacc sphere density
Referenced by initMG(), PBEparm_copy(), and PBEparm_ctor2().
| double sPBEparm::sdie |
Solvent dielectric
Referenced by initMG(), PBEparm_copy(), printPBEPARM(), writedataFlat(), and writedataXML().
| int sPBEparm::setion[MAXION] |
| double sPBEparm::smsize |
SMPBE size
Referenced by initMG(), PBEparm_copy(), PBEparm_ctor2(), and printPBEPARM().
| double sPBEparm::smvolume |
SMPBE size
Referenced by initMG(), PBEparm_copy(), PBEparm_ctor2(), and printPBEPARM().
| double sPBEparm::srad |
Solvent radius
Referenced by forceAPOL(), initAPOL(), initMG(), PBEparm_check(), PBEparm_copy(), PBEparm_ctor2(), printPBEPARM(), writedataFlat(), writedataMG(), and writedataXML().
Surface calculation method
Referenced by forceMG(), initMG(), PBEparm_check(), PBEparm_copy(), printPBEPARM(), writedataFlat(), and writedataXML().
| double sPBEparm::swin |
Cubic spline window
Referenced by initMG(), PBEparm_copy(), PBEparm_ctor2(), printPBEPARM(), Vfetk_fillArray(), and writedataMG().
| double sPBEparm::temp |
Temperature (in K)
Referenced by energyFE(), energyMG(), forceMG(), initMG(), PBEparm_copy(), printApolForce(), printElecEnergy(), printElecForce(), printEnergy(), printForce(), printPBEPARM(), returnEnergy(), writedataFlat(), and writedataXML().
Indicates whether we use an external charge distribution map
Referenced by initMG(), PBEparm_copy(), and PBEparm_ctor2().
Indicates whether we use external dielectric maps (note plural)
Referenced by initMG(), PBEparm_copy(), and PBEparm_ctor2().
Indicates whether we use an external kappa map
Referenced by initMG(), PBEparm_copy(), and PBEparm_ctor2().
| Vdata_Format sPBEparm::writefmt[PBEPARM_MAXWRITE] |
File format to write data in
Referenced by PBEparm_copy(), printPBEPARM(), writedataFE(), and writedataMG().
Write out the operator matrix?
Referenced by PBEparm_check(), PBEparm_copy(), and writematMG().
What matrix should we write:
Referenced by PBEparm_copy(), and writematMG().
| char sPBEparm::writematstem[VMAX_ARGLEN] |
File stem to write mat
Referenced by PBEparm_copy(), and writematMG().
| char sPBEparm::writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN] |
File stem to write data to
Referenced by PBEparm_copy(), printPBEPARM(), writedataFE(), and writedataMG().
| Vdata_Type sPBEparm::writetype[PBEPARM_MAXWRITE] |
What data to write
Referenced by PBEparm_copy(), printPBEPARM(), writedataFE(), and writedataMG().
1.5.7.1