APBS
1.5
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Contains declarations for class Vatom. More...
Go to the source code of this file.
Data Structures | |
struct | sVatom |
Contains public data members for Vatom class/module. More... | |
Macros | |
#define | VMAX_RECLEN 64 |
Residue name length. More... | |
Typedefs | |
typedef struct sVatom | Vatom |
Declaration of the Vatom class as the Vatom structure. | |
Functions | |
VEXTERNC double * | Vatom_getPosition (Vatom *thee) |
Get atomic position. More... | |
VEXTERNC void | Vatom_setRadius (Vatom *thee, double radius) |
Set atomic radius. More... | |
VEXTERNC double | Vatom_getRadius (Vatom *thee) |
Get atomic position. More... | |
VEXTERNC void | Vatom_setPartID (Vatom *thee, int partID) |
Set partition ID. More... | |
VEXTERNC double | Vatom_getPartID (Vatom *thee) |
Get partition ID. More... | |
VEXTERNC void | Vatom_setAtomID (Vatom *thee, int id) |
Set atom ID. More... | |
VEXTERNC double | Vatom_getAtomID (Vatom *thee) |
Get atom ID. More... | |
VEXTERNC void | Vatom_setCharge (Vatom *thee, double charge) |
Set atomic charge. More... | |
VEXTERNC double | Vatom_getCharge (Vatom *thee) |
Get atomic charge. More... | |
VEXTERNC void | Vatom_setEpsilon (Vatom *thee, double epsilon) |
Set atomic epsilon. More... | |
VEXTERNC double | Vatom_getEpsilon (Vatom *thee) |
Get atomic epsilon. More... | |
VEXTERNC unsigned long int | Vatom_memChk (Vatom *thee) |
Return the memory used by this structure (and its contents) in bytes. More... | |
VEXTERNC void | Vatom_setResName (Vatom *thee, char resName[VMAX_RECLEN]) |
Set residue name. More... | |
VEXTERNC void | Vatom_setAtomName (Vatom *thee, char atomName[VMAX_RECLEN]) |
Set atom name. More... | |
VEXTERNC void | Vatom_getResName (Vatom *thee, char resName[VMAX_RECLEN]) |
Retrieve residue name. More... | |
VEXTERNC void | Vatom_getAtomName (Vatom *thee, char atomName[VMAX_RECLEN]) |
Retrieve atom name. More... | |
VEXTERNC Vatom * | Vatom_ctor () |
Constructor for the Vatom class. More... | |
VEXTERNC int | Vatom_ctor2 (Vatom *thee) |
FORTRAN stub constructor for the Vatom class. More... | |
VEXTERNC void | Vatom_dtor (Vatom **thee) |
Object destructor. More... | |
VEXTERNC void | Vatom_dtor2 (Vatom *thee) |
FORTRAN stub object destructor. More... | |
VEXTERNC void | Vatom_setPosition (Vatom *thee, double position[3]) |
Set the atomic position. More... | |
VEXTERNC void | Vatom_copyTo (Vatom *thee, Vatom *dest) |
Copy information to another atom. More... | |
VEXTERNC void | Vatom_copyFrom (Vatom *thee, Vatom *src) |
Copy information to another atom. More... | |
Contains declarations for class Vatom.
* * APBS -- Adaptive Poisson-Boltzmann Solver * * Nathan A. Baker (nathan.baker@pnnl.gov) * Pacific Northwest National Laboratory * * Additional contributing authors listed in the code documentation. * * Copyright (c) 2010-2014 Battelle Memorial Institute. Developed at the * Pacific Northwest National Laboratory, operated by Battelle Memorial * Institute, Pacific Northwest Division for the U.S. Department of Energy. * * Portions Copyright (c) 2002-2010, Washington University in St. Louis. * Portions Copyright (c) 2002-2010, 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 the developer 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. * *
Definition in file vatom.h.