APBS 3.0.0
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vcsm.h File Reference

Contains declarations for the Vcsm class. More...

#include "apbscfg.h"
#include "maloc/maloc.h"
#include "mc/mc.h"
#include "generic/vhal.h"
#include "generic/valist.h"
Include dependency graph for vcsm.h:
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Go to the source code of this file.

Data Structures

struct  sVcsm
 Charge-simplex map class. More...
 

Typedefs

typedef struct sVcsm Vcsm
 Declaration of the Vcsm class as the Vcsm structure.
 

Functions

VEXTERNC void Gem_setExternalUpdateFunction (Gem *thee, void(*externalUpdate)(SS **simps, int num))
 External function for FEtk Gem class to use during mesh refinement.
 
VEXTERNC ValistVcsm_getValist (Vcsm *thee)
 Get atom list.
 
VEXTERNC int Vcsm_getNumberAtoms (Vcsm *thee, int isimp)
 Get number of atoms associated with a simplex.
 
VEXTERNC VatomVcsm_getAtom (Vcsm *thee, int iatom, int isimp)
 Get particular atom associated with a simplex.
 
VEXTERNC int Vcsm_getAtomIndex (Vcsm *thee, int iatom, int isimp)
 Get ID of particular atom in a simplex.
 
VEXTERNC int Vcsm_getNumberSimplices (Vcsm *thee, int iatom)
 Get number of simplices associated with an atom.
 
VEXTERNC SS * Vcsm_getSimplex (Vcsm *thee, int isimp, int iatom)
 Get particular simplex associated with an atom.
 
VEXTERNC int Vcsm_getSimplexIndex (Vcsm *thee, int isimp, int iatom)
 Get index particular simplex associated with an atom.
 
VEXTERNC unsigned long int Vcsm_memChk (Vcsm *thee)
 Return the memory used by this structure (and its contents) in bytes.
 
VEXTERNC VcsmVcsm_ctor (Valist *alist, Gem *gm)
 Construct Vcsm object.
 
VEXTERNC int Vcsm_ctor2 (Vcsm *thee, Valist *alist, Gem *gm)
 FORTRAN stub to construct Vcsm object.
 
VEXTERNC void Vcsm_dtor (Vcsm **thee)
 Destroy Vcsm object.
 
VEXTERNC void Vcsm_dtor2 (Vcsm *thee)
 FORTRAN stub to destroy Vcsm object.
 
VEXTERNC void Vcsm_init (Vcsm *thee)
 Initialize charge-simplex map with mesh and atom data.
 
VEXTERNC int Vcsm_update (Vcsm *thee, SS **simps, int num)
 Update the charge-simplex and simplex-charge maps after refinement.
 

Detailed Description

Contains declarations for the Vcsm class.

Version
$Id$
Author
Nathan A. Baker
Attention
*
* 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) 2010-2020 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
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* Neither the name of the developer nor the names of its contributors may be
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*
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Definition in file vcsm.h.