APBS 3.0.0
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vgreen.c File Reference

Class Vgreen methods. More...

#include "vgreen.h"
Include dependency graph for vgreen.c:

Go to the source code of this file.

Functions

VPRIVATE int treesetup (Vgreen *thee)
 
VPRIVATE int treecleanup (Vgreen *thee)
 
VPRIVATE int treecalc (Vgreen *thee, double *xtar, double *ytar, double *ztar, double *qtar, int numtars, double *tpengtar, double *x, double *y, double *z, double *q, int numpars, double *fx, double *fy, double *fz, int iflag, int farrdim, int arrdim)
 
VPUBLIC ValistVgreen_getValist (Vgreen *thee)
 Get the atom list associated with this Green's function object.
 
VPUBLIC unsigned long int Vgreen_memChk (Vgreen *thee)
 Return the memory used by this structure (and its contents) in bytes.
 
VPUBLIC VgreenVgreen_ctor (Valist *alist)
 Construct the Green's function oracle.
 
VPUBLIC int Vgreen_ctor2 (Vgreen *thee, Valist *alist)
 FORTRAN stub to construct the Green's function oracle.
 
VPUBLIC void Vgreen_dtor (Vgreen **thee)
 Destruct the Green's function oracle.
 
VPUBLIC void Vgreen_dtor2 (Vgreen *thee)
 FORTRAN stub to destruct the Green's function oracle.
 
VPUBLIC int Vgreen_helmholtz (Vgreen *thee, int npos, double *x, double *y, double *z, double *val, double kappa)
 Get the Green's function for Helmholtz's equation integrated over the atomic point charges.
 
VPUBLIC int Vgreen_helmholtzD (Vgreen *thee, int npos, double *x, double *y, double *z, double *gradx, double *grady, double *gradz, double kappa)
 Get the gradient of Green's function for Helmholtz's equation integrated over the atomic point charges.
 
VPUBLIC int Vgreen_coulomb_direct (Vgreen *thee, int npos, double *x, double *y, double *z, double *val)
 Get the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation.
 
VPUBLIC int Vgreen_coulomb (Vgreen *thee, int npos, double *x, double *y, double *z, double *val)
 Get the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation or H. E. Johnston, R. Krasny FMM library (if available)
 
VPUBLIC int Vgreen_coulombD_direct (Vgreen *thee, int npos, double *x, double *y, double *z, double *pot, double *gradx, double *grady, double *gradz)
 Get gradient of the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using direct summation.
 
VPUBLIC int Vgreen_coulombD (Vgreen *thee, int npos, double *x, double *y, double *z, double *pot, double *gradx, double *grady, double *gradz)
 Get gradient of the Coulomb's Law Green's function (solution to Laplace's equation) integrated over the atomic point charges using either direct summation or H. E. Johnston/R. Krasny FMM library (if available)
 

Detailed Description

Class Vgreen methods.

Author
Nathan Baker
Version
$Id$
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) 2002-2020, 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 vgreen.c.

Function Documentation

◆ treecalc()

VPRIVATE int treecalc ( Vgreen * thee,
double * xtar,
double * ytar,
double * ztar,
double * qtar,
int numtars,
double * tpengtar,
double * x,
double * y,
double * z,
double * q,
int numpars,
double * fx,
double * fy,
double * fz,
int iflag,
int farrdim,
int arrdim )

Definition at line 525 of file vgreen.c.

◆ treecleanup()

VPRIVATE int treecleanup ( Vgreen * thee)

Definition at line 505 of file vgreen.c.

◆ treesetup()

VPRIVATE int treesetup ( Vgreen * thee)

Definition at line 425 of file vgreen.c.