APBS
1.5
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Class Vclist methods. More...
#include "vclist.h"
Go to the source code of this file.
Macros | |
#define | VCLIST_INFLATE 1.42 |
Functions | |
VPUBLIC unsigned long int | Vclist_memChk (Vclist *thee) |
Get number of bytes in this object and its members. More... | |
VPUBLIC double | Vclist_maxRadius (Vclist *thee) |
Get the max probe radius value (in A) the cell list was constructed with. More... | |
VPUBLIC Vclist * | Vclist_ctor (Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM]) |
Construct the cell list object. More... | |
VPRIVATE void | Vclist_getMolDims (Vclist *thee, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM], double *r_max) |
VPRIVATE Vrc_Codes | Vclist_setupGrid (Vclist *thee) |
VPRIVATE Vrc_Codes | Vclist_storeParms (Vclist *thee, Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM]) |
VPRIVATE void | Vclist_gridSpan (Vclist *thee, Vatom *atom, int imin[VAPBS_DIM], int imax[VAPBS_DIM]) |
VPRIVATE int | Vclist_arrayIndex (Vclist *thee, int i, int j, int k) |
VPRIVATE Vrc_Codes | Vclist_assignAtoms (Vclist *thee) |
VPUBLIC Vrc_Codes | Vclist_ctor2 (Vclist *thee, Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM]) |
FORTRAN stub to construct the cell list object. More... | |
VPUBLIC void | Vclist_dtor (Vclist **thee) |
Destroy object. More... | |
VPUBLIC void | Vclist_dtor2 (Vclist *thee) |
FORTRAN stub to destroy object. More... | |
VPUBLIC VclistCell * | Vclist_getCell (Vclist *thee, double pos[VAPBS_DIM]) |
Return cell corresponding to specified position or return VNULL. More... | |
VPUBLIC VclistCell * | VclistCell_ctor (int natoms) |
Allocate and construct a cell list cell object. More... | |
VPUBLIC Vrc_Codes | VclistCell_ctor2 (VclistCell *thee, int natoms) |
Construct a cell list object. More... | |
VPUBLIC void | VclistCell_dtor (VclistCell **thee) |
Destroy object. More... | |
VPUBLIC void | VclistCell_dtor2 (VclistCell *thee) |
FORTRAN stub to destroy object. More... | |
Class Vclist 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 vclist.c.