vatom.h File Reference
Contains declarations for class Vatom. More...
#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 struct 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. | |
Detailed Description
Contains declarations for class Vatom.
- Version:
- Id
- vatom.h 1350 2009-02-12 00:38:48Z yhuang01
- 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) 2002-2009, Washington University in St. Louis. * Portions Copyright (c) 2002-2009. Nathan A. Baker * Portions Copyright (c) 1999-2002. The Regents of the University of California. * Portions Copyright (c) 1995. Michael Holst * * All rights reserved. * * Redistribution and use in source and binary forms, with or without * modification, are permitted provided that the following conditions are met: * * - Redistributions of source code must retain the above copyright notice, this * list of conditions and the following disclaimer. * * - Redistributions in binary form must reproduce the above copyright notice, * this list of conditions and the following disclaimer in the documentation * and/or other materials provided with the distribution. * * - Neither the name of Washington University in St. Louis nor the names of its * contributors may be used to endorse or promote products derived from this * software without specific prior written permission. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS * "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR * A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR * CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, * EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, * PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR * PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF * LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING * NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. * *
