material.h

用monte carlo方法计算化学反应的代码Oxygen Ion Ordering

//this defines the structure of our compound

#ifndef MATERIAL_H
#define MATERIAL_H

#include <iostream>
#include <vector> 
#include "printvector.h"


#define top 0
#define bottom 1
#define left 2
#define right 3
#define front 4
#define back 5


class Material{
 public:
  Material();
  ~Material();
  Material& operator=(const Material &m);
  void Init(vector< vector< vector <Material> > >  &lat,
	    double &num_O);
  int * get_address(const int &position);
  double * get_address_E(const int &position);
  void set_address(int *p,int pos);
  void set_address(double *p,int pos);
  void print_nodes();
  void get_nodes(vector<int> &n);
  void get_delta_E(vector<double> &n);
  double get_delta_E(const int &n);
  int  get_node(int node_num);
  void set_nodes(const vector<int> &n);
  void set_node(const int &n, const int &node_num);
  void set_delta_E(const int &node, const double &value);
  void set_xyz_val(const int &i,const int &j,const int &k);
  double calc_E(const int &node,
	      vector< vector< vector< Material> > > &lat);
  void get_neighboors_of_node(const int &node, vector<int> &v,
			      vector< vector< vector< Material> > > &lat);
  void increment_crystal_E(const double &E);
  double get_super_node_E();
 private:
  vector<int> pos_vec;
  vector<double> delta_E;
  int *p_pos_vec[3], endpoint;
  double *p_delta_E[3], E_endpoint;
  int x,y,z;
  int size;
  double E,J1;//this is the crystal Energy
  
};
#endif