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vpbe.c File Reference

Class Vpbe methods. More...

#include "apbscfg.h"
#include "apbs/vpbe.h"

Include dependency graph for vpbe.c:

Include dependency graph

Functions

VPUBLIC ValistVpbe_getValist (Vpbe *thee)
 Get atom list.

VPUBLIC VaccVpbe_getVacc (Vpbe *thee)
 Get accessibility oracle.

VPUBLIC double Vpbe_getBulkIonicStrength (Vpbe *thee)
 Get bulk ionic strength.

VPUBLIC double Vpbe_getTemperature (Vpbe *thee)
 Get temperature.

VPUBLIC double Vpbe_getSoluteDiel (Vpbe *thee)
 Get solute dielectric constant.

VPUBLIC double * Vpbe_getSoluteCenter (Vpbe *thee)
 Get coordinates of solute center.

VPUBLIC double Vpbe_getSolventDiel (Vpbe *thee)
 Get solvent dielectric constant.

VPUBLIC double Vpbe_getSolventRadius (Vpbe *thee)
 Get solvent molecule radius.

VPUBLIC double Vpbe_getMaxIonRadius (Vpbe *thee)
 Get maximum radius of ion species.

VPUBLIC double Vpbe_getXkappa (Vpbe *thee)
 Get Debye-Huckel parameter.

VPUBLIC double Vpbe_getDeblen (Vpbe *thee)
 Get Debye-Huckel screening length.

VPUBLIC double Vpbe_getZkappa2 (Vpbe *thee)
 Get modified squared Debye-Huckel parameter.

VPUBLIC double Vpbe_getZmagic (Vpbe *thee)
 Get charge scaling factor.

VPUBLIC double Vpbe_getSoluteRadius (Vpbe *thee)
 Get sphere radius which bounds biomolecule.

VPUBLIC double Vpbe_getSoluteXlen (Vpbe *thee)
 Get length of solute in x dimension.

VPUBLIC double Vpbe_getSoluteYlen (Vpbe *thee)
 Get length of solute in y dimension.

VPUBLIC double Vpbe_getSoluteZlen (Vpbe *thee)
 Get length of solute in z dimension.

VPUBLIC double Vpbe_getSoluteCharge (Vpbe *thee)
 Get total solute charge.

VPUBLIC VpbeVpbe_ctor (Valist *alist, int ionNum, double *ionConc, double *ionRadii, double *ionQ, double T, double soluteDiel, double solventDiel, double solventRadius, int focusFlag, double sdens)
 Construct Vpbe object.

VPUBLIC 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)
 FORTRAN stub to construct Vpbe objct.

VPUBLIC void Vpbe_dtor (Vpbe **thee)
 Object destructor.

VPUBLIC void Vpbe_dtor2 (Vpbe *thee)
 FORTRAN stub object destructor.

VPUBLIC double Vpbe_getCoulombEnergy1 (Vpbe *thee)
 Calculate coulombic energy of set of charges.

VPUBLIC unsigned long int Vpbe_memChk (Vpbe *thee)
 Return the memory used by this structure (and its contents) in bytes.

VPUBLIC int Vpbe_getIons (Vpbe *thee, int *nion, double ionConc[MAXION], double ionRadii[MAXION], double ionQ[MAXION])
 Get information about the counterion species present.


Detailed Description

Class Vpbe methods.

Author:
Nathan Baker
Version:
Id
vpbe.c 1092 2007-04-27 15:05:41Z sdg0919
Attention:
 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (baker@biochem.wustl.edu)
 * Dept. of Biochemistry and Molecular Biophysics
 * Center for Computational Biology
 * Washington University in St. Louis
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2002-2007.  Washington University in St. Louis.
 * All Rights Reserved.
 * Portions Copyright (c) 1999-2002.  The Regents of the University of
 * California.  
 * Portions Copyright (c) 1995.  Michael Holst.
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