|
|
#include <boost/config.hpp>
#include <iostream>
#include <vector>
#include <utility>
#include <string>
#include <boost/graph/adjacency_list.hpp>
#include <boost/graph/graph_utility.hpp>
#include <boost/property_map.hpp>
#include "ed.h"
#include "ve.h"
using namespace boost;
using namespace std;
class Molecule
{
map<int,string> m;
public:
void set_molecule_property(vector<string>& s4)
{
for (unsigned int i = 1; i <= s4.size(); i++)
{
m=s4[i-1];
}
}
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
int number_of_vertices()
{
return m.size();
}
void create_chemical_Network(vector<int> s1,vector<int> s2,vector<int> s3)
{
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
const int V = m.size()+1;
Graph g(V);
property_map<Graph, std::size_t ve::VertexProperties::*>::type
id = get(&ve::VertexProperties::index, g);
property_map<Graph, std::string ed::EdgeProperties::*>::type
name = get(&ed::EdgeProperties::name, g);
boost::graph_traits<Graph>::vertex_iterator vi, viend;
int vnum = 0;
for (boost::tie(vi,viend) = vertices(g); vi != viend; ++vi)
id[*vi] = vnum++;
for (int i = 0; i <50 ; i++)
{
if(s3==1){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("single bond"), g);
}
if(s3==2){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("double bond"), g);
}
if(s3==3){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("triple_bond"), g);
}
}
graph_traits<Graph>::vertex_iterator i, end;
graph_traits<Graph>::out_edge_iterator ei, edge_end;
for (boost::tie(i,end) = vertices(g); i != end; ++i)
{
if(id[*i]!=0)
{
cout << id[*i]<<"("<<m[id[*i]]<<")" << " ";
for (boost::tie(ei,edge_end) = out_edges(*i, g); ei != edge_end; ++ei)
cout << " --" << name[*ei] << "--> " << m[id[target(*ei, g)]] << " ";
cout << endl;
}
}
}
void Get_interaction(vector<int> s1,vector<int> s2,vector<int> s3)
{
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
const int V = m.size()+1;
Graph g(V);
property_map<Graph, std::size_t ve::VertexProperties::*>::type
id = get(&ve::VertexProperties::index, g);
property_map<Graph, std::string ed::EdgeProperties::*>::type
name = get(&ed::EdgeProperties::name, g);
boost::graph_traits<Graph>::vertex_iterator vi, viend;
int vnum = 0;
for (boost::tie(vi,viend) = vertices(g); vi != viend; ++vi)
id[*vi] = vnum++;
for (int i = 0; i <50 ; i++)
{
if(s3==1){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("single bond"), g);
}
if(s3==2){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("double bond"), g);
}
if(s3==3){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("triple_bond"), g);
}
}
print_edges(g, id);
}
void print_verices(vector<int> s1,vector<int> s2,vector<int> s3)
{
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
const int V = m.size()+1;
Graph g(V);
property_map<Graph, std::size_t ve::VertexProperties::*>::type
id = get(&ve::VertexProperties::index, g);
property_map<Graph, std::string ed::EdgeProperties::*>::type
name = get(&ed::EdgeProperties::name, g);
boost::graph_traits<Graph>::vertex_iterator vi, viend;
int vnum = 0;
for (boost::tie(vi,viend) = vertices(g); vi != viend; ++vi)
id[*vi] = vnum++;
for (int i = 0; i <50 ; i++)
{
if(s3==1){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("single bond"), g);
}
if(s3==2){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("double bond"), g);
}
if(s3==3){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("triple_bond"), g);
}
}
graph_traits<Graph>::vertex_iterator i, end;
graph_traits<Graph>::out_edge_iterator ei, edge_end;
for (boost::tie(i,end) = vertices(g); i != end; ++i)
{
if(id[*i]!=0)
{
cout << id[*i];
cout << endl;
}
}
}
void Get_Neighbours(vector<int> s1,vector<int> s2,vector<int> s3,int atom)
{
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
const int V = m.size()+1;
Graph g(V);
property_map<Graph, std::size_t ve::VertexProperties::*>::type
id = get(&ve::VertexProperties::index, g);
property_map<Graph, std::string ed::EdgeProperties::*>::type
name = get(&ed::EdgeProperties::name, g);
boost::graph_traits<Graph>::vertex_iterator vi, viend;
int vnum = 0;
for (boost::tie(vi,viend) = vertices(g); vi != viend; ++vi)
id[*vi] = vnum++;
for (int i = 0; i <50 ; i++)
{
if(s3==1){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("single bond"), g);
}
if(s3==2){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("double bond"), g);
}
if(s3==3){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("triple_bond"), g);
}
}
graph_traits<Graph>::vertex_iterator i, end;
graph_traits<Graph>::out_edge_iterator ei, edge_end;
for (boost::tie(i,end) = vertices(g); i != end; ++i)
{
if(id[*i]==atom)
{
for (boost::tie(ei,edge_end) = out_edges(*i, g); ei != edge_end; ++ei)
cout << id[target(*ei, g)]<< " ";
cout << endl;
}
}
}
void Get_bond(vector<int> s1,vector<int> s2,vector<int> s3,int a ,int b)
{
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
const int V = m.size()+1;
Graph g(V);
property_map<Graph, std::size_t ve::VertexProperties::*>::type
id = get(&ve::VertexProperties::index, g);
property_map<Graph, std::string ed::EdgeProperties::*>::type
name = get(&ed::EdgeProperties::name, g);
boost::graph_traits<Graph>::vertex_iterator vi, viend;
int vnum = 0;
for (boost::tie(vi,viend) = vertices(g); vi != viend; ++vi)
id[*vi] = vnum++;
for (int i = 0; i <50 ; i++)
{
if(s3==1){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("single bond"), g);
}
if(s3==2){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("double bond"), g);
}
if(s3==3){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("triple_bond"), g);
}
}
graph_traits<Graph>::vertex_iterator i, end;
graph_traits<Graph>::out_edge_iterator ei, edge_end;
for (boost::tie(i,end) = vertices(g); i != end; ++i)
{
if(id[*i]==a)
{
cout << id[*i]<<"("<<m[id[*i]]<<")" << " ";
for (boost::tie(ei,edge_end) = out_edges(*i, g); ei != edge_end; ++ei)
if(id[target(*ei, g)]==b)
cout << " bond " << name[*ei] ;
cout << endl;
}
}
}
bool Is_adjacent(vector<int> s1,vector<int> s2,vector<int> s3,int a,int b)
{
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
const int V = m.size()+1;
Graph g(V);
property_map<Graph, std::size_t ve::VertexProperties::*>::type
id = get(&ve::VertexProperties::index, g);
property_map<Graph, std::string ed::EdgeProperties::*>::type
name = get(&ed::EdgeProperties::name, g);
boost::graph_traits<Graph>::vertex_iterator vi, viend;
int vnum = 0;
for (boost::tie(vi,viend) = vertices(g); vi != viend; ++vi)
id[*vi] = vnum++;
for (int i = 0; i <50 ; i++)
{
if(s3==1){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("single bond"), g);
}
if(s3==2){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("double bond"), g);
}
if(s3==3){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("triple_bond"), g);
}
}
graph_traits<Graph>::vertex_iterator i, end;
graph_traits<Graph>::out_edge_iterator ei, edge_end;
for (boost::tie(i,end) = vertices(g); i != end; ++i)
{
for (boost::tie(ei,edge_end) = out_edges(*i, g); ei != edge_end; ++ei)
{
if(id[source(*ei, g)]==a)
{
if(id[target(*ei, g)]==b)
//cout<<id[source(*ei, g)]<<" "<<"--------"<<id[target(*ei, g)];
return true;
}
}
}
return false;
}
bool Is_Present(vector<int> s1,vector<int> s2,vector<int> s3,int b)
{
typedef adjacency_list<boost::vecS, boost::listS, boost::undirectedS, ve::VertexProperties, ed::EdgeProperties> Graph;
const int V = m.size()+1;
Graph g(V);
property_map<Graph, std::size_t ve::VertexProperties::*>::type
id = get(&ve::VertexProperties::index, g);
property_map<Graph, std::string ed::EdgeProperties::*>::type
name = get(&ed::EdgeProperties::name, g);
boost::graph_traits<Graph>::vertex_iterator vi, viend;
int vnum = 0;
for (boost::tie(vi,viend) = vertices(g); vi != viend; ++vi)
id[*vi] = vnum++;
for (int i = 0; i <50 ; i++)
{
if(s3==1){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("single bond"), g);
}
if(s3==2){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("double bond"), g);
}
if(s3==3){
add_edge(vertex(s1, g), vertex(s2, g), ed::EdgeProperties("triple_bond"), g);
}
}
graph_traits<Graph>::vertex_iterator i, end;
graph_traits<Graph>::out_edge_iterator ei, edge_end;
for (boost::tie(i,end) = vertices(g); i != end; ++i)
{
if(id[*i]==b)
{
return 1;
}
}
return 0;
}
};
int main(int,char* [])
{
using namespace boost;
Molecule mol;
int s11[]={1,1,2,2,3,3,4,4,5,5,6,6,6,7,7,7,8,8,8,8,9,9,10,10,11,11,12,12,13,14,17,19,19,19,20,20,20,21,21,21};
int s12[]={13,19,14,20,15,21,16,18,17,18,16,27,28,18,38,39,9,10,22,23,11,12,16,17,14,24,13,25,15,15,26,29,30,31,32,33,34,35,36,37};
int s13[]={1,1,1,1,1,1,2,1,1,2,1,1,1,1,1,1,1,1,1,1,2,1,1,2,1,1,2,1,1,2,1,1,1,1,1,1,1,1,1,1};
string s14[]={"O","O","O","N","N","N","N","C","C","C","C","C","C","C","C","C","C","C","C","C","C","H","H","H","H","H","H","H","H","H","H","H","H","H","H","H","H","H","H"};
vector <string> s4;
vector <int> s1,s2,s3;
for (unsigned int i = 0; i < sizeof(s11)/sizeof(string); i++)
{
s1.push_back(s11);
s2.push_back(s12);
s3.push_back(s13);
}
for (unsigned int i = 0; i < sizeof(s14)/sizeof(string); i++)
{
s4.push_back(s14);
}
mol.set_molecule_property(s4);
mol.create_chemical_Network(s1,s2,s3);
mol.print_verices(s1,s2,s3);
mol.Get_interaction(s1,s2,s3);
mol.Get_Neighbours(s1,s2,s3, 6);
mol.Get_bond(s1,s2,s3,1,19);
cout<<mol.Is_adjacent(s1,s2,s3,0,23)<<endl;
cout<<mol.Is_Present(s1,s2,s3,67)<<endl;
cout<<"number_of_vertices="<<mol.number_of_vertices()<<endl;
return 0;
}
This Program is working fine , but problem is this it is too lengthy , how can i reduce its length.I am unnecessary creating graph in every function before using it ,how can i reduce my code, it will be good if you can give me one example for this .I have tried making function and passing graph Object in the function but it is giving error , is there any other way of creating the Graph object g , which can be used in many functions.
|
|
|
|
|
man4ish
