/** @defgroup Vmgrid Vmgrid class * @brief Oracle for Cartesian mesh data */ /** * @file vmgrid.h * @ingroup Vmgrid * @author Nathan Baker * @brief Multiresolution oracle for Cartesian mesh data * @version $Id$ * * @attention * @verbatim * * 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 * 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. * * @endverbatim */ #ifndef _VMGRID_H_ #define _VMGRID_H_ #include "apbscfg.h" #include "maloc/maloc.h" #include "generic/vhal.h" #include "mg/vgrid.h" /** @def VMGRIDMAX * @brief The maximum number of levels in the grid hiearchy * @ingroup Vmgrid */ #define VMGRIDMAX 20 /** * @ingroup Vmgrid * @author Nathan Baker * @brief Multiresoltion oracle for Cartesian mesh data */ struct sVmgrid { int ngrids; /**< Number of grids in hiearchy */ Vgrid *grids[VMGRIDMAX]; /**< Grids in hiearchy. Our convention will be * to have the finest grid first, however, * this will not be enforced as it may be * useful to search multiple grids for * parallel datasets, etc. */ }; /** * @ingroup Vmgrid * @brief Declaration of the Vmgrid class as the Vgmrid structure */ typedef struct sVmgrid Vmgrid; /** @brief Construct Vmgrid object * @ingroup Vmgrid * @author Nathan Baker * @returns Newly allocated and initialized Vmgrid object */ VEXTERNC Vmgrid* Vmgrid_ctor(); /** @brief Initialize Vmgrid object * @ingroup Vmgrid * @author Nathan Baker * @param thee Newly allocated Vmgrid object * @returns Newly allocated and initialized Vmgrid object */ VEXTERNC int Vmgrid_ctor2(Vmgrid *thee); /** @brief Get potential value (from mesh or approximation) at a point * @ingroup Vmgrid * @author Nathan Baker * @param thee Vmgrid obejct * @param x Point at which to evaluate potential * @param value Value of data at point x * @return 1 if successful, 0 if off grid */ VEXTERNC int Vmgrid_value(Vmgrid *thee, double x[3], double *value); /** @brief Object destructor * @ingroup Vmgrid * @author Nathan Baker * @param thee Pointer to memory location of object to be destroyed */ VEXTERNC void Vmgrid_dtor(Vmgrid **thee); /** @brief FORTRAN stub object destructor * @ingroup Vmgrid * @author Nathan Baker * @param thee Pointer to object to be destroyed */ VEXTERNC void Vmgrid_dtor2(Vmgrid *thee); /** @brief Add a grid to the hierarchy * @ingroup Vmgrid * @author Nathan Baker * @param thee Pointer to object to be destroyed * @param grid Grid to be added. As mentioned above, we would prefer to * have the finest grid added first, next-finest second, ..., * coarsest last -- this is how the grid will be searched when * looking up values for points. However, this is not enforced to * provide flexibility for cases where the dataset is decomposed into * disjoint partitions, etc. * @returns 1 if successful, 0 otherwise */ VEXTERNC int Vmgrid_addGrid(Vmgrid *thee, Vgrid *grid); /** @brief Get second derivative values at a point * @ingroup Vmgrid * @author Nathan Baker (wrapper for Vgrid routine by Steve Bond) * @param thee Pointer to Vmgrid object * @param pt Location to evaluate second derivative * @param cflag * \li 0: Reduced Maximal Curvature * \li 1: Mean Curvature (Laplace) * \li 2: Gauss Curvature * \li 3: True Maximal Curvature * @param curv Specified curvature value * @return 1 if successful, 0 if off grid */ VEXTERNC int Vmgrid_curvature(Vmgrid *thee, double pt[3], int cflag, double *curv); /** @brief Get first derivative values at a point * @ingroup Vmgrid * @author Nathan Baker and Steve Bond * @param thee Pointer to Vmgrid object * @param pt Location to evaluate gradient * @param grad Gradient * @return 1 if successful, 0 if off grid */ VEXTERNC int Vmgrid_gradient(Vmgrid *thee, double pt[3], double grad[3] ); /** @brief Get specific grid in hiearchy * @ingroup Vmgrid * @author Nathan Baker * @param thee Pointer to Vmgrid object * @param num Number of grid in hiearchy * @return Pointer to specified grid */ VEXTERNC Vgrid* Vmgrid_getGridByNum(Vmgrid *thee, int num); /** @brief Get grid in hiearchy which contains specified point or VNULL * @ingroup Vmgrid * @author Nathan Baker * @param thee Pointer to Vmgrid object * @param pt Point to check * @return Pointer to specified grid */ VEXTERNC Vgrid* Vmgrid_getGridByPoint(Vmgrid *thee, double pt[3]); #endif