71#include "maloc/maloc.h"
150#if !defined(VINLINE_VPBE)
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)
struct sVacc Vacc
Declaration of the Vacc class as the Vacc structure.
struct sValist Valist
Declaration of the Valist class as the Valist structure.
struct sVclist Vclist
Declaration of the Vclist class as the Vclist structure.
#define MAXION
The maximum number of ion species that can be involved in a single PBE calculation.
struct sVpbe Vpbe
Declaration of the Vpbe class as the Vpbe structure.
VEXTERNC double Vpbe_getSoluteCharge(Vpbe *thee)
Get total solute charge.
VEXTERNC double * Vpbe_getSoluteCenter(Vpbe *thee)
Get coordinates of solute center.
VEXTERNC void Vpbe_dtor2(Vpbe *thee)
FORTRAN stub object destructor.
VEXTERNC double Vpbe_getSoluteZlen(Vpbe *thee)
Get length of solute in z dimension.
VEXTERNC double Vpbe_getCoulombEnergy1(Vpbe *thee)
Calculate coulombic energy of set of charges.
VEXTERNC double Vpbe_getSoluteXlen(Vpbe *thee)
Get length of solute in x dimension.
VEXTERNC double Vpbe_getmemv(Vpbe *thee)
Get membrane potential (kT)
VEXTERNC void Vpbe_dtor(Vpbe **thee)
Object destructor.
VEXTERNC double Vpbe_getSoluteDiel(Vpbe *thee)
Get solute dielectric constant.
VEXTERNC double Vpbe_getZkappa2(Vpbe *thee)
Get modified squared Debye-Huckel parameter.
VEXTERNC Vpbe * Vpbe_ctor(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)
Construct Vpbe object.
VEXTERNC double Vpbe_getzmem(Vpbe *thee)
Get z position of the membrane bottom.
VEXTERNC double Vpbe_getXkappa(Vpbe *thee)
Get Debye-Huckel parameter.
VEXTERNC double Vpbe_getSoluteYlen(Vpbe *thee)
Get length of solute in y dimension.
VEXTERNC double Vpbe_getZmagic(Vpbe *thee)
Get charge scaling factor.
VEXTERNC unsigned long int Vpbe_memChk(Vpbe *thee)
Return the memory used by this structure (and its contents) in bytes.
VEXTERNC double Vpbe_getSolventRadius(Vpbe *thee)
Get solvent molecule radius.
VEXTERNC double Vpbe_getSolventDiel(Vpbe *thee)
Get solvent dielectric constant.
VEXTERNC double Vpbe_getGamma(Vpbe *thee)
Get apolar coefficient.
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 double Vpbe_getSoluteRadius(Vpbe *thee)
Get sphere radius which bounds biomolecule.
VEXTERNC double Vpbe_getBulkIonicStrength(Vpbe *thee)
Get bulk ionic strength.
VEXTERNC double Vpbe_getMaxIonRadius(Vpbe *thee)
Get maximum radius of ion species.
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 Valist * Vpbe_getValist(Vpbe *thee)
Get atom list.
VEXTERNC Vacc * Vpbe_getVacc(Vpbe *thee)
Get accessibility oracle.
VEXTERNC double Vpbe_getDeblen(Vpbe *thee)
Get Debye-Huckel screening length.
VEXTERNC int Vpbe_getIons(Vpbe *thee, int *nion, double ionConc[MAXION], double ionRadii[MAXION], double ionQ[MAXION])
Get information about the counterion species present.
VEXTERNC double Vpbe_getTemperature(Vpbe *thee)
Get temperature.
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.