box_system.h

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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure
00002  * calculations.
00003  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU General Public License as published by
00007  * the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  * Primary academic reference:
00019  * Kohn−Sham Density Functional Theory Electronic Structure Calculations 
00020  * with Linearly Scaling Computational Time and Memory Usage,
00021  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
00022  * J. Chem. Theory Comput. 7, 340 (2011),
00023  * <http://dx.doi.org/10.1021/ct100611z>
00024  * 
00025  * For further information about Ergo, see <http://www.ergoscf.org>.
00026  */
00027 
00028 #ifndef BOX_SYSTEM_HEADER
00029 #define BOX_SYSTEM_HEADER
00030 
00031 
00032 #include "realtype.h"
00033 
00034 
00035 typedef struct
00036 {
00037   ergo_real centerCoords[3];
00038   int originalIndex;
00039 } box_item_struct;
00040 
00041 
00042 typedef struct
00043 {
00044   ergo_real centerCoords[3];
00045   ergo_real width;
00046   int noOfItems;
00047   int firstItemIndex;
00048   int noOfChildBoxes;
00049   int firstChildBoxIndex;
00050 } box_struct_basic;
00051 
00052 typedef struct
00053 {
00054   int noOfBoxes;
00055   int startIndexInBoxList;
00056 } box_level_struct;
00057 
00058 #define MAX_NO_OF_BOX_LEVELS 20
00059 
00060 class BoxSystem
00061 {
00062  public:
00063   int totNoOfBoxes;
00064   int noOfLevels;
00065   box_level_struct levelList[MAX_NO_OF_BOX_LEVELS];
00066   box_struct_basic* boxList;
00067   BoxSystem();
00068   ~BoxSystem();
00069   int create_box_system(box_item_struct* itemList,
00070                         int noOfItems,
00071                         ergo_real toplevelBoxSize);
00072   int get_items_near_point(const box_item_struct* itemList,
00073                            const ergo_real* coords, 
00074                            ergo_real distance, 
00075                            int* resultOrgIndexList) const;
00076  private:
00077   int get_items_near_point_recursive(const box_item_struct* itemList,
00078                                      const ergo_real* coords, 
00079                                      ergo_real distance, 
00080                                      int* resultOrgIndexList,
00081                                      int level,
00082                                      int boxIndex) const;
00083 };
00084 
00085 
00086 
00087 
00088 #endif

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