use vector to refactor Cellset varible

Author: goodchong

source/module_cell/module_neighbor/sltk_atom.cpp

@@ -1,11 +1,6 @@
 #include "sltk_atom.h"
 #include <iostream>
 
-class AdjacentSet;
-
-//int FAtom::count1 = 0;
-//int FAtom::count2 = 0;
-
 /*** Constructors and destructor ***/
 FAtom::FAtom()
 {

source/module_cell/module_neighbor/sltk_atom.h

@@ -6,7 +6,6 @@
 #include "sltk_adjacent_set.h"
 #include "module_base/timer.h"
 #include <list>
-class AdjacentSet;
 
 // a class contains the atom position, 
 // the type and the index,

source/module_cell/module_neighbor/sltk_atom_arrange.cpp

@@ -169,23 +169,5 @@ void atom_arrange::delete_vector(
 
 	grid_d.delete_vector(at2);
 
-	if (grid_d.init_cell_flag)
-	{
-		for (int i = 0;i < grid_d.dx;i++)
-		{
-			for (int j = 0;j < grid_d.dy;j++)
-			{
-				delete[] grid_d.Cell[i][j];
-			}
-		}
-
-		for (int i = 0;i < grid_d.dx;i++)
-		{
-			delete[] grid_d.Cell[i];
-		}
-
-		delete[] grid_d.Cell;
-		grid_d.init_cell_flag = false;
-	}
-	return;
+	grid_d.delete_Cell();
 }

source/module_cell/module_neighbor/sltk_grid.cpp

@@ -67,7 +67,7 @@ void Grid::setMemberVariables(
 
 	this->delete_Cell();
 	// mohan add 2010-09-05
-	AdjacentSet::call_times = 0;
+	// AdjacentSet::call_times = 0;
 
 	this->natom = input.getAmount();
 	if(test_grid)ModuleBase::GlobalFunc::OUT(ofs_in, "natom", natom);
@@ -126,14 +126,14 @@ void Grid::setMemberVariables(
 	if(test_grid)ModuleBase::GlobalFunc::OUT(ofs_in,"CellNumber",dx,dy,dz);
 
 
-	Cell = new CellSet**[dx];
+	Cell.resize(dx);
 	for (int i = 0;i < dx;i++)
 	{
-		Cell[i] = new CellSet*[dy];
+		Cell[i].resize(dy);
 
 		for (int j = 0;j < dy;j++)
 		{
-			Cell[i][j] = new CellSet[dz];
+			Cell[i][j].resize(dz);
 		}
 	}
 	this->init_cell_flag = true;
@@ -163,7 +163,7 @@ void Grid::setBoundaryAdjacent(
 		this->Construct_Adjacent_begin();
 	}
 
-	if(test_grid)ModuleBase::GlobalFunc::OUT(ofs_in,"Adjacent_set call times",AdjacentSet::call_times);
+	//if(test_grid)ModuleBase::GlobalFunc::OUT(ofs_in,"Adjacent_set call times",AdjacentSet::call_times);
 
 	//if (test_grid)ModuleBase::GlobalFunc::DONE(ofs_in, "Construct_Adjacent");
 
@@ -220,7 +220,6 @@ void Grid::Build_Hash_Table(const UnitCell &ucell, const Atom_input &input)
 	for (int i = 0; i < input.getAmount(); ++i)
 	{
 		const FAtom &atom = input.getFakeAtom(i);
-		all_atom_map[{atom.x(), atom.y(), atom.z()}] = atom;
 
 		int a, b, c;
 		this->In_Which_Cell(ucell, a, b, c, atom);
@@ -247,7 +246,7 @@ void Grid::Construct_Adjacent_expand(
 //----------------------------------------------------------
     ModuleBase::timer::tick("Grid", "Construct_Adjacent_expand");
 
-	AdjacentSet::setExpandFlag(this->expand_flag);
+/* 	AdjacentSet::setExpandFlag(this->expand_flag);
 
 	AdjacentSet::setDx(this->dx);
 
@@ -265,7 +264,7 @@ void Grid::Construct_Adjacent_expand(
 
 	AdjacentSet::setCenter(true_i * dy * dz + true_j * dz + true_k);
 	
-
+ */
 //	if(test_grid)OUT(ofs_running,"GridCenter",true_i,true_j,true_k);
 //	if(test_grid)OUT(ofs_running,"GridDim",dx,dy,dz);
 

source/module_cell/module_neighbor/sltk_grid.h

@@ -90,7 +90,7 @@ class Grid
 	int true_cell_y;
 	int true_cell_z;
 
-	CellSet ***Cell; //dx , dy ,dz is cell number in each direction,respectly.
+	std::vector<std::vector<std::vector<CellSet>>> Cell; //dx , dy ,dz is cell number in each direction,respectly.
 	void delete_Cell() //it will replace by container soon!
 	{
 		if (this->init_cell_flag)
@@ -99,16 +99,16 @@ class Grid
 			{
 				for (int j = 0;j < this->dy;j++)
 				{
-					delete[] this->Cell[i][j];
+					this->Cell[i][j].clear();
 				}
 			}
 
 			for (int i = 0;i < this->dx;i++)
 			{
-				delete[] this->Cell[i];
+				this->Cell[i].clear();
 			}
 
-			delete[] this->Cell;
+			this->Cell.clear();
 			this->init_cell_flag = false;
 		}
 	}
@@ -128,10 +128,6 @@ class Grid
     const int& getCellY(void) const {return dy;}
     const int& getCellZ(void) const {return dz;}
 
-	// Inner Function
-protected:
-	AtomMap all_atom_map;
-
 private:
 
 	const int test_grid;