71 #include "maloc/maloc.h" 342 # define Vpbe_getValist(thee) ((thee)->alist) 343 # define Vpbe_getVacc(thee) ((thee)->acc) 344 # define Vpbe_getBulkIonicStrength(thee) ((thee)->bulkIonicStrength) 345 # define Vpbe_getTemperature(thee) ((thee)->T) 346 # define Vpbe_getSoluteDiel(thee) ((thee)->soluteDiel) 347 # define Vpbe_getSoluteCenter(thee) ((thee)->soluteCenter) 348 # define Vpbe_getSoluteRadius(thee) ((thee)->soluteRadius) 349 # define Vpbe_getSoluteXlen(thee) ((thee)->soluteXlen) 350 # define Vpbe_getSoluteYlen(thee) ((thee)->soluteYlen) 351 # define Vpbe_getSoluteZlen(thee) ((thee)->soluteZlen) 352 # define Vpbe_getSoluteCharge(thee) ((thee)->soluteCharge) 353 # define Vpbe_getSolventDiel(thee) ((thee)->solventDiel) 354 # define Vpbe_getSolventRadius(thee) ((thee)->solventRadius) 355 # define Vpbe_getMaxIonRadius(thee) ((thee)->maxIonRadius) 356 # define Vpbe_getXkappa(thee) ((thee)->xkappa) 357 # define Vpbe_getDeblen(thee) ((thee)->deblen) 358 # define Vpbe_getZkappa2(thee) ((thee)->zkappa2) 359 # define Vpbe_getZmagic(thee) ((thee)->zmagic) 365 # define Vpbe_getzmem(thee) ((thee)->z_mem) 366 # define Vpbe_getLmem(thee) ((thee)->L) 367 # define Vpbe_getmembraneDiel(thee) ((thee)->membraneDiel) 368 # define Vpbe_getmemv(thee) ((thee)->V)
Contains public data members for Vpbe class/module.
Oracle for solvent- and ion-accessibility around a biomolecule.
VEXTERNC double Vpbe_getCoulombEnergy1(Vpbe *thee)
Calculate coulombic energy of set of charges.
Contains declarations for class Vacc.
VEXTERNC double Vpbe_getzmem(Vpbe *thee)
Get z position of the membrane bottom.
VEXTERNC int Vpbe_ctor2(Vpbe *thee, Valist *alist, int ionNum, double *ionConc, double *ionRadii, double *ionQ, double T, double soluteDiel, double solventDiel, double solventRadius, int focusFlag, double sdens, double z_mem, double L, double membraneDiel, double V)
FORTRAN stub to construct Vpbe objct.
VEXTERNC int Vpbe_getIons(Vpbe *thee, int *nion, double ionConc[MAXION], double ionRadii[MAXION], double ionQ[MAXION])
Get information about the counterion species present.
Contains a collection of useful constants and conversion factors.
VEXTERNC double Vpbe_getLmem(Vpbe *thee)
Get length of the membrane (A)aauthor Michael Grabe.
Contains declarations for class Vatom.
VEXTERNC double Vpbe_getmemv(Vpbe *thee)
Get membrane potential (kT)
VEXTERNC unsigned long int Vpbe_memChk(Vpbe *thee)
Return the memory used by this structure (and its contents) in bytes.
Contains generic macro definitions for APBS.
VEXTERNC void Vpbe_dtor(Vpbe **thee)
Object destructor.
Container class for list of atom objects.
VEXTERNC void Vpbe_dtor2(Vpbe *thee)
FORTRAN stub object destructor.
#define MAXION
The maximum number of ion species that can be involved in a single PBE calculation.
VEXTERNC double Vpbe_getmembraneDiel(Vpbe *thee)
Get membrane dielectric constant.
Contains declarations for class Vclist.