A highly aggressive change: replaced the original atomlink data structure with the Standard Template Library.

Author: goodchong

source/module_cell/module_neighbor/sltk_adjacent_set.cpp

@@ -24,14 +24,11 @@ AdjacentSet::~AdjacentSet() {}
 
 
 
-void AdjacentSet::set
-(
-    const int box_x,
-    const int box_y,
-    const int box_z,
-	const int offset_in,
-	const int &test_grid_in
-)
+void AdjacentSet::set(const int box_x,
+						const int box_y,
+						const int box_z,
+						const int offset_in,
+						const int &test_grid_in)
 {
 	int index_box=0; // mohan update 2021-06-22
 
@@ -113,9 +110,3 @@ void AdjacentSet::getBox
 
 	return;
 }
-//2015-05-07
-void AdjacentSet::delete_vector()
-{
-	std::vector<int>().swap(box);
-	std::vector<int>().swap(offset);
-}

source/module_cell/module_neighbor/sltk_adjacent_set.h

@@ -61,8 +61,6 @@ class AdjacentSet
 //==========================================================
 	AdjacentSet();
 	~AdjacentSet();
-	//2015-05-07
-	void delete_vector(void);
 
 	int getLength(void) const {return length;}
 

source/module_cell/module_neighbor/sltk_atom.cpp

@@ -12,16 +12,10 @@ FAtom::FAtom()
 	d_x = 0.0;	
 	d_y = 0.0;	
 	d_z = 0.0;	
-	as = nullptr;
 	type = 0;		
 	natom = 0;
 }
 
 FAtom::~FAtom()
 {
 }
-
-void FAtom::delete_vector(void)
-{
-	if (as) { as->delete_vector(); }
-}

source/module_cell/module_neighbor/sltk_atom.h

@@ -4,7 +4,8 @@
 #include <memory>
 #include "sltk_util.h"
 #include "sltk_adjacent_set.h"
-
+#include "module_base/timer.h"
+#include <list>
 class AdjacentSet;
 
 // a class contains the atom position, 
@@ -15,7 +16,7 @@ class FAtom
 	double d_x;
 	double d_y;
 	double d_z;
-	std::shared_ptr<AdjacentSet> as;
+	std::list<FAtom *> adjacent;
 
 	int type;
 	int natom;
@@ -43,29 +44,13 @@ class FAtom
 		cell_z = cell_z_in;
 	}
 	~FAtom();
-//2015-05-07
-	void delete_vector();
-
-//	static int count1;
-//	static int count2;
-
-//==========================================================
-// MEMBER FUNCTION :
-// NAME : setAdjacent
-// Dangerous but high performance interface function!
-// no exception test.
-//
-// NAME : getAdjacentSet
-//
-// NAME : setAdjacentSet
-//==========================================================
-
-	std::shared_ptr<AdjacentSet> getAdjacentSet() const
-	{ return this->as; }
-
-	void allocate_AdjacentSet()
-	{ this->as = std::make_shared<AdjacentSet>(); }
 
+	void addAdjacent(FAtom& atom_in)
+	{
+		adjacent.push_back( &atom_in);
+	}
+	const std::list<FAtom *>& getAdjacent() const { return adjacent; }
+	void clearAdjacent() { adjacent.clear(); }
 //==========================================================
 // MEMBER FUNCTION :
 // EXPLAIN : get value
@@ -77,7 +62,7 @@ class FAtom
 	const int& getNatom() const { return natom;}
 	const int& getCellX() const { return cell_x; }
 	const int& getCellY() const { return cell_y; }
-	const int& getCellZ() const { return cell_z; }	
+	const int& getCellZ() const { return cell_z; }
 };
 
 #endif