Data Structures | Typedefs | Functions

src/generic/apbs/vpbe.h File Reference

Contains declarations for class Vpbe. More...

#include "maloc/maloc.h"
#include "apbs/vhal.h"
#include "apbs/vunit.h"
#include "apbs/vatom.h"
#include "apbs/vacc.h"
#include "apbs/vclist.h"
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Data Structures

struct  sVpbe
 Contains public data members for Vpbe class/module. More...

Typedefs

typedef struct sVpbe Vpbe
 Declaration of the Vpbe class as the Vpbe structure.

Functions

VEXTERNC ValistVpbe_getValist (Vpbe *thee)
 Get atom list.
VEXTERNC VaccVpbe_getVacc (Vpbe *thee)
 Get accessibility oracle.
VEXTERNC double Vpbe_getBulkIonicStrength (Vpbe *thee)
 Get bulk ionic strength.
VEXTERNC double Vpbe_getMaxIonRadius (Vpbe *thee)
 Get maximum radius of ion species.
VEXTERNC double Vpbe_getTemperature (Vpbe *thee)
 Get temperature.
VEXTERNC double Vpbe_getSoluteDiel (Vpbe *thee)
 Get solute dielectric constant.
VEXTERNC double Vpbe_getGamma (Vpbe *thee)
 Get apolar coefficient.
VEXTERNC double Vpbe_getSoluteRadius (Vpbe *thee)
 Get sphere radius which bounds biomolecule.
VEXTERNC double Vpbe_getSoluteXlen (Vpbe *thee)
 Get length of solute in x dimension.
VEXTERNC double Vpbe_getSoluteYlen (Vpbe *thee)
 Get length of solute in y dimension.
VEXTERNC double Vpbe_getSoluteZlen (Vpbe *thee)
 Get length of solute in z dimension.
VEXTERNC double * Vpbe_getSoluteCenter (Vpbe *thee)
 Get coordinates of solute center.
VEXTERNC double Vpbe_getSoluteCharge (Vpbe *thee)
 Get total solute charge.
VEXTERNC double Vpbe_getSolventDiel (Vpbe *thee)
 Get solvent dielectric constant.
VEXTERNC double Vpbe_getSolventRadius (Vpbe *thee)
 Get solvent molecule radius.
VEXTERNC double Vpbe_getXkappa (Vpbe *thee)
 Get Debye-Huckel parameter.
VEXTERNC double Vpbe_getDeblen (Vpbe *thee)
 Get Debye-Huckel screening length.
VEXTERNC double Vpbe_getZkappa2 (Vpbe *thee)
 Get modified squared Debye-Huckel parameter.
VEXTERNC double Vpbe_getZmagic (Vpbe *thee)
 Get charge scaling factor.
VEXTERNC double Vpbe_getzmem (Vpbe *thee)
 Get z position of the membrane bottom.
VEXTERNC double Vpbe_getLmem (Vpbe *thee)
 Get length of the membrane (A)aauthor Michael Grabe.
VEXTERNC double Vpbe_getmembraneDiel (Vpbe *thee)
 Get membrane dielectric constant.
VEXTERNC double Vpbe_getmemv (Vpbe *thee)
 Get membrane potential (kT)
VEXTERNC VpbeVpbe_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 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.
VEXTERNC void Vpbe_dtor (Vpbe **thee)
 Object destructor.
VEXTERNC void Vpbe_dtor2 (Vpbe *thee)
 FORTRAN stub object destructor.
VEXTERNC double Vpbe_getCoulombEnergy1 (Vpbe *thee)
 Calculate coulombic energy of set of charges.
VEXTERNC unsigned long int Vpbe_memChk (Vpbe *thee)
 Return the memory used by this structure (and its contents) in bytes.

Detailed Description

Contains declarations for class Vpbe.

Version:
Id:
vpbe.h 1565 2010-03-07 16:06:27Z sobolevnrm
Author:
Nathan A. Baker
Attention:
 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (nathan.baker@pnl.gov)
 * Pacific Northwest National Laboratory
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2010, Pacific Northwest National Laboratory.  Portions Copyright (c) 2002-2010, Washington University in St. Louis.  Portions Copyright (c) 2002-2010, Nathan A. Baker.  Portions Copyright (c) 1999-2002, The Regents of the University of California. Portions Copyright (c) 1995, Michael Holst.
 * All rights reserved.
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 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met: 
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Definition in file vpbe.h.