lattice.h

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

#ifndef LATTICE_H
#define LATTICE_H
#include <iostream>
#include "material.h"
#include "mpi.h"
#include "printvector.h"
#include <cmath>
#include <fstream>
#include <iomanip>

#define top 0
#define bottom 1
#define left 2
#define right 3
#define front 4
#define back 5
#define req_size 12
class Lattice{
  friend void decompose(const int &num_procs, vector<int> &dims);
  friend void get_cart(const vector<int> &dims, vector<vector<int> > &coords);
  friend void find_neighboors(vector< vector<int> > &nbrs,const int &myid,
			      const vector< vector<int> > &coords, const vector<int> &dims);
  friend void MPE_DECOMP1D(const int &n, const int &numprocs, 
			   const int &myid, int &s, int &e);
  friend void My_send(const int &destination,const int &size,
		      const int &x_len,const int &y_len, const int &z_len,const int &constant_index,
		      vector< vector< vector <Material> > > &lat,MPI_Request &req,
		      vector<int> &node_send); 
 friend void My_recv(const int &source,const int &size,
		     MPI_Request &req, vector<int> &node_recv); 
 friend void parse_data(const int &source,const int &size,
			const int &x_len,const int &y_len, const int &z_len,
			const int &constant_index,
			vector< vector< vector <Material> > > &lat,
			MPI_Request &req,
			vector<int> &node_recv);
 friend double calc_inner_wall(vector< vector< vector< Material > > > &lat,
			       const int &startx, const int &endx,
			       const int &starty, const int &endy,
			       const int &startz, const int &endz,
			       const vector <int> &nbrs, int &calc_E_count);
 friend void  get_start_and_end(int &startx,int &endx,
				const vector< vector<int> > &sxy,
				const int &X, const int &x,const int &index);
 friend void  get_start_and_end_interior(int &startx,int &endx,
				const vector< vector<int> > &sxy,
				const int &X, const int &x,const int &index);
 public:
 Lattice(const int &X,const int &Y,const int &Z, 
	  const int &NUM_PROCS, const int &MYID,
	  vector<int> Dims);
  ~Lattice();
  int Init();
  void exchange();
  void inner_comps();
  void outer_comps();
  void exterior_walls();
  void interior_walls();
  void wait();
  double get_E_crystal();
  void get_W();
  void rand_flip(int &index_i, int &index_j, int &index_k, int &proc, int &node);
  void set_temperature(const int &t){Temperature = t;};
  void adjust_E_crystal(int &index_i, int &index_j, int &index_k, int &proc, int &node);

 private:
  int x,y,z, num_procs,myid;
  int num_procs_bad;
  int Temperature;
  vector<int> dims;
  vector< vector<int> > coords, nbrs;
  vector< vector< vector <Material> > > lat;
  vector< vector< Material> > recv,send;
  vector< vector< int > > node_send, node_recv;
  Material My_null;
  vector< vector<int> > sxy;
  vector< vector<double> > w;
  MPI_Request request[req_size];
  MPI_Status status[req_size];
  int calc_E_count;
  double E_crystal;
  vector<double> offset;
  double w_length;
};


#endif