71#include "maloc/maloc.h"
150#if !defined(VINLINE_VPBE)
158VEXTERNC Valist* Vpbe_getValist(Vpbe *thee);
166VEXTERNC Vacc* Vpbe_getVacc(Vpbe *thee);
174VEXTERNC double Vpbe_getBulkIonicStrength(Vpbe *thee);
182VEXTERNC double Vpbe_getMaxIonRadius(Vpbe *thee);
190VEXTERNC double Vpbe_getTemperature(Vpbe *thee);
198VEXTERNC double Vpbe_getSoluteDiel(Vpbe *thee);
206VEXTERNC double Vpbe_getGamma(Vpbe *thee);
214VEXTERNC double Vpbe_getSoluteRadius(Vpbe *thee);
222VEXTERNC double Vpbe_getSoluteXlen(Vpbe *thee);
230VEXTERNC double Vpbe_getSoluteYlen(Vpbe *thee);
238VEXTERNC double Vpbe_getSoluteZlen(Vpbe *thee);
246VEXTERNC double* Vpbe_getSoluteCenter(Vpbe *thee);
254VEXTERNC double Vpbe_getSoluteCharge(Vpbe *thee);
262VEXTERNC double Vpbe_getSolventDiel(Vpbe *thee);
270VEXTERNC double Vpbe_getSolventRadius(Vpbe *thee);
278VEXTERNC double Vpbe_getXkappa(Vpbe *thee);
286VEXTERNC double Vpbe_getDeblen(Vpbe *thee);
294VEXTERNC double Vpbe_getZkappa2(Vpbe *thee);
302VEXTERNC double Vpbe_getZmagic(Vpbe *thee);
304/*--------------------------------------------------------------*/
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)
399VEXTERNC Vpbe* Vpbe_ctor(
400 Valist *alist, /**< Atom list */
#define MAXION
The maximum number of ion species that can be involved in a single PBE calculation.
VEXTERNC void Vpbe_dtor2(Vpbe *thee)
FORTRAN stub object destructor.
VEXTERNC double Vpbe_getCoulombEnergy1(Vpbe *thee)
Calculate coulombic energy of set of charges.
VEXTERNC double Vpbe_getmemv(Vpbe *thee)
Get membrane potential (kT)
VEXTERNC void Vpbe_dtor(Vpbe **thee)
Object destructor.
VEXTERNC double Vpbe_getzmem(Vpbe *thee)
Get z position of the membrane bottom.
VEXTERNC unsigned long int Vpbe_memChk(Vpbe *thee)
Return the memory used by this structure (and its contents) in bytes.
VEXTERNC double Vpbe_getmembraneDiel(Vpbe *thee)
Get membrane dielectric constant.
VEXTERNC double Vpbe_getLmem(Vpbe *thee)
Get length of the membrane (A)aauthor Michael Grabe.
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.
Oracle for solvent- and ion-accessibility around a biomolecule.
Container class for list of atom objects.
Contains public data members for Vpbe class/module.
Contains declarations for class Vacc.
Contains declarations for class Vatom.
Contains declarations for class Vclist.
Contains generic macro definitions for APBS.
Contains a collection of useful constants and conversion factors.