#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 sVpbe | Vpbe |
| Declaration of the Vpbe class as the Vpbe structure. | |
Functions | |
| Valist * | Vpbe_getValist (Vpbe *thee) |
| Get atom list. | |
| Vacc * | Vpbe_getVacc (Vpbe *thee) |
| Get accessibility oracle. | |
| double | Vpbe_getBulkIonicStrength (Vpbe *thee) |
| Get bulk ionic strength. | |
| double | Vpbe_getMaxIonRadius (Vpbe *thee) |
| Get maximum radius of ion species. | |
| double | Vpbe_getTemperature (Vpbe *thee) |
| Get temperature. | |
| double | Vpbe_getSoluteDiel (Vpbe *thee) |
| Get solute dielectric constant. | |
| double | Vpbe_getGamma (Vpbe *thee) |
| Get apolar coefficient. | |
| double | Vpbe_getSoluteRadius (Vpbe *thee) |
| Get sphere radius which bounds biomolecule. | |
| double | Vpbe_getSoluteXlen (Vpbe *thee) |
| Get length of solute in x dimension. | |
| double | Vpbe_getSoluteYlen (Vpbe *thee) |
| Get length of solute in y dimension. | |
| double | Vpbe_getSoluteZlen (Vpbe *thee) |
| Get length of solute in z dimension. | |
| double * | Vpbe_getSoluteCenter (Vpbe *thee) |
| Get coordinates of solute center. | |
| double | Vpbe_getSoluteCharge (Vpbe *thee) |
| Get total solute charge. | |
| double | Vpbe_getSolventDiel (Vpbe *thee) |
| Get solvent dielectric constant. | |
| double | Vpbe_getSolventRadius (Vpbe *thee) |
| Get solvent molecule radius. | |
| double | Vpbe_getXkappa (Vpbe *thee) |
| Get Debye-Huckel parameter. | |
| double | Vpbe_getDeblen (Vpbe *thee) |
| Get Debye-Huckel screening length. | |
| double | Vpbe_getZkappa2 (Vpbe *thee) |
| Get modified squared Debye-Huckel parameter. | |
| double | Vpbe_getZmagic (Vpbe *thee) |
| Get charge scaling factor. | |
| Vpbe * | Vpbe_ctor (Valist *alist, int ionNum, double *ionConc, double *ionRadii, double *ionQ, double T, double gamma, double soluteDiel, double solventDiel, double solventRadius, int focusFlag, double sdens) |
| Construct Vpbe object. | |
| int | Vpbe_ctor2 (Vpbe *thee, Valist *alist, int ionNum, double *ionConc, double *ionRadii, double *ionQ, double T, double gamma, double soluteDiel, double solventDiel, double solventRadius, int focusFlag, double sdens) |
| FORTRAN stub to construct Vpbe objct. | |
| int | Vpbe_getIons (Vpbe *thee, int *nion, double ionConc[MAXION], double ionRadii[MAXION], double ionQ[MAXION]) |
| Get information about the counterion species present. | |
| void | Vpbe_dtor (Vpbe **thee) |
| Object destructor. | |
| void | Vpbe_dtor2 (Vpbe *thee) |
| FORTRAN stub object destructor. | |
| double | Vpbe_getCoulombEnergy1 (Vpbe *thee) |
| Calculate coulombic energy of set of charges. | |
| unsigned long int | Vpbe_memChk (Vpbe *thee) |
| Return the memory used by this structure (and its contents) in bytes. | |
* * 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) 2002-2005. 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. * * This file is part of APBS. * * APBS is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation; either version 2 of the License, or * (at your option) any later version. * * APBS is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with APBS; if not, write to the Free Software * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * *
1.3.5