#include "maloc/maloc.h"
#include "apbs/vhal.h"
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Data Structures | |
| struct | sPBEparm |
| Parameter structure for PBE variables from input files. More... | |
Defines | |
| #define | PBEPARM_MAXWRITE 10 |
| Number of things that can be written out in a single calculation. | |
Typedefs | |
| typedef enum ePBEparm_calcEnergy | PBEparm_calcEnergy |
| Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy. | |
| typedef enum ePBEparm_calcForce | PBEparm_calcForce |
| Define ePBEparm_calcForce enumeration as PBEparm_calcForce. | |
| typedef sPBEparm | PBEparm |
| Declaration of the PBEparm class as the PBEparm structure. | |
Enumerations | |
| enum | ePBEparm_calcEnergy { PCE_NO = 0, PCE_TOTAL = 1, PCE_COMPS = 2 } |
| Define energy calculation enumeration. More... | |
| enum | ePBEparm_calcForce { PCF_NO = 0, PCF_TOTAL = 1, PCF_COMPS = 2 } |
| Define force calculation enumeration. More... | |
Functions | |
| double | PBEparm_getIonCharge (PBEparm *thee, int iion) |
| Get charge (e) of specified ion species. | |
| double | PBEparm_getIonConc (PBEparm *thee, int iion) |
| Get concentration (M) of specified ion species. | |
| double | PBEparm_getIonRadius (PBEparm *thee, int iion) |
| Get radius (A) of specified ion species. | |
| PBEparm * | PBEparm_ctor () |
| Construct PBEparm object. | |
| int | PBEparm_ctor2 (PBEparm *thee) |
| FORTRAN stub to construct PBEparm object. | |
| void | PBEparm_dtor (PBEparm **thee) |
| Object destructor. | |
| void | PBEparm_dtor2 (PBEparm *thee) |
| FORTRAN stub for object destructor. | |
| int | PBEparm_check (PBEparm *thee) |
| Consistency check for parameter values stored in object. | |
| void | PBEparm_copy (PBEparm *thee, PBEparm *parm) |
| Copy PBEparm object into thee. | |
| int | PBEparm_parseToken (PBEparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| Parse a keyword from an input file. | |
* * 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