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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file box_system.h
@brief BoxSystem class representing a hierarchical data structure
of boxes in 3D space (an oct-tree).
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef BOX_SYSTEM_HEADER
#define BOX_SYSTEM_HEADER
#include "realtype.h"
typedef struct
{
ergo_real centerCoords[3];
int originalIndex;
} box_item_struct;
typedef struct
{
ergo_real centerCoords[3];
ergo_real width;
int noOfItems;
int firstItemIndex;
int noOfChildBoxes;
int firstChildBoxIndex;
} box_struct_basic;
typedef struct
{
int noOfBoxes;
int startIndexInBoxList;
} box_level_struct;
#define MAX_NO_OF_BOX_LEVELS 30
class BoxSystem
{
public:
int totNoOfBoxes;
int noOfLevels;
box_level_struct levelList[MAX_NO_OF_BOX_LEVELS];
box_struct_basic* boxList;
BoxSystem();
~BoxSystem();
int create_box_system(box_item_struct* itemList,
int noOfItems,
ergo_real toplevelBoxSize);
int get_items_near_point(const box_item_struct* itemList,
const ergo_real* coords,
ergo_real distance,
int* resultOrgIndexList) const;
private:
int get_items_near_point_recursive(const box_item_struct* itemList,
const ergo_real* coords,
ergo_real distance,
int* resultOrgIndexList,
int level,
int boxIndex) const;
};
ergo_real
get_min_distance_from_point_to_box(const ergo_real* boxCenterCoords,
ergo_real halfwidth,
const ergo_real* point);
#endif
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