APBS
1.5
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Class Vgreen methods. More...
#include "vgreen.h"
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 Valist * | Vgreen_getValist (Vgreen *thee) |
Get the atom list associated with this Green's function object. More... | |
VPUBLIC unsigned long int | Vgreen_memChk (Vgreen *thee) |
Return the memory used by this structure (and its contents) in bytes. More... | |
VPUBLIC Vgreen * | Vgreen_ctor (Valist *alist) |
Construct the Green's function oracle. More... | |
VPUBLIC int | Vgreen_ctor2 (Vgreen *thee, Valist *alist) |
FORTRAN stub to construct the Green's function oracle. More... | |
VPUBLIC void | Vgreen_dtor (Vgreen **thee) |
Destruct the Green's function oracle. More... | |
VPUBLIC void | Vgreen_dtor2 (Vgreen *thee) |
FORTRAN stub to destruct the Green's function oracle. More... | |
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. More... | |
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. More... | |
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. More... | |
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) More... | |
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. More... | |
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) More... | |
Class Vgreen methods.
* * 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 vgreen.c.