#include "maloc/maloc.h"
#include "apbs/vhal.h"
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Data Structures | |
struct | sVatom |
Contains public data members for Vatom class/module. More... | |
Typedefs | |
typedef sVatom | Vatom |
Declaration of the Vatom class as the Vatom structure. | |
Functions | |
double * | Vatom_getPosition (Vatom *thee) |
Get atomic position. | |
void | Vatom_setRadius (Vatom *thee, double radius) |
Set atomic radius. | |
double | Vatom_getRadius (Vatom *thee) |
Get atomic position. | |
void | Vatom_setPartID (Vatom *thee, int partID) |
Set partition ID. | |
double | Vatom_getPartID (Vatom *thee) |
Get partition ID. | |
void | Vatom_setAtomID (Vatom *thee, int id) |
Set atom ID. | |
double | Vatom_getAtomID (Vatom *thee) |
Get atom ID. | |
void | Vatom_setCharge (Vatom *thee, double charge) |
Set atomic charge. | |
double | Vatom_getCharge (Vatom *thee) |
Get atomic charge. | |
void | Vatom_setEpsilon (Vatom *thee, double epsilon) |
Set atomic epsilon. | |
double | Vatom_getEpsilon (Vatom *thee) |
Get atomic epsilon. | |
unsigned long int | Vatom_memChk (Vatom *thee) |
Return the memory used by this structure (and its contents) in bytes. | |
void | Vatom_setResName (Vatom *thee, char resName[VMAX_RECLEN]) |
Set residue name. | |
void | Vatom_setAtomName (Vatom *thee, char atomName[VMAX_RECLEN]) |
Set atom name. | |
void | Vatom_getResName (Vatom *thee, char resName[VMAX_RECLEN]) |
Retrieve residue name. | |
void | Vatom_getAtomName (Vatom *thee, char atomName[VMAX_RECLEN]) |
Retrieve atom name. | |
Vatom * | Vatom_ctor () |
Constructor for the Vatom class. | |
int | Vatom_ctor2 (Vatom *thee) |
FORTRAN stub constructor for the Vatom class. | |
void | Vatom_dtor (Vatom **thee) |
Object destructor. | |
void | Vatom_dtor2 (Vatom *thee) |
FORTRAN stub object destructor. | |
void | Vatom_setPosition (Vatom *thee, double position[3]) |
Set the atomic position. | |
void | Vatom_copyTo (Vatom *thee, Vatom *dest) |
Copy information to another atom. | |
void | Vatom_copyFrom (Vatom *thee, Vatom *src) |
Copy information to another atom. |
* * 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. * * 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 * * Linking APBS statically or dynamically with other modules is making a * combined work based on APBS. Thus, the terms and conditions of the GNU * General Public License cover the whole combination. * * SPECIAL GPL EXCEPTION * In addition, as a special exception, the copyright holders of APBS * give you permission to combine the APBS program with free software * programs and libraries that are released under the GNU LGPL or with * code included in releases of ISIM, Ion Simulator Interface, PMV, PyMOL * SMOL, VMD, and Vision. Such combined software may be linked with APBS and * redistributed together in original or modified form as mere aggregation * without requirement that the entire work be under the scope of the GNU * General Public License. This special exception permission is also extended * to any software listed in the SPECIAL GPL EXCEPTION clauses by the PMG, * FEtk, MC, or MALOC libraries. * * Note that people who make modified versions of APBS are not obligated * to grant this special exception for their modified versions; it is * their choice whether to do so. The GNU General Public License gives * permission to release a modified version without this exception; this * exception also makes it possible to release a modified version which * carries forward this exception. * *