After flipping through some organic chemistry books I had, I found a interesting little table of basic hydrocarbons. I decided it would be nice to play around with it, by putting together something that could to some accuracy generate them.
I am by no means a chemist. You don't even want to know my grade...
Anyway, I had fun with it, while I had a cold.
#include <iostream>
#include <vector>
#include <map>
#include <cstdlib>
using namespace std;
#define ALKYL 3
#define ALK_ 4
#define SINGLE 1
#define DOUBLE 2
#define TRIPLE 3
struct Structure
{
/*int is bond type*/
map<Structure, int> isomers;
/*symbol, then subscript*/
map<string, int> symbols;
int bond_t;
void clear(void);
};
class Aliphatic
{
private:
Structure temp;
public:
vector<Structure> format;
void create(int c, int h, int bondtype, int extbonds);
void print(void);
};
static void printAliphatic(map<string, Aliphatic> &aliphatic,
map<string, Aliphatic>::iterator &it)
{
for(it = aliphatic.begin(); it != aliphatic.end(); it++)
{
cout << (*it).first << " is: ";
(*it).second.print();
cout << endl;
}
}
int main()
{
map<int, string> greek_prefix; //excluding the first four
map<string, Aliphatic>::iterator it;
map<string, Aliphatic> alkane;
map<string, Aliphatic> alkyl; //an odd group
map<string, Aliphatic> alkene;
map<string, Aliphatic> alkyne;
map<string, Aliphatic> alkadiene;
map<string, Aliphatic> alkatriene;
string temp;
greek_prefix[1] = "Meth";
greek_prefix[2] = "Eth";
greek_prefix[3] = "Prop";
greek_prefix[4] = "But";
greek_prefix[5] = "Pent";
greek_prefix[6] = "Hex";
greek_prefix[7] = "Hept";
greek_prefix[8] = "Oct";
greek_prefix[9] = "Non";
greek_prefix[10] = "Dec";
for(int i = 1; i < 61; i++)
{
if(i < 11)
{
temp = greek_prefix[i] + "ane";
alkane[temp].create(i, ALK_, SINGLE, 0);
}
else if(i > 10 && i < 21)
{
temp = greek_prefix[i - 10] + "yl";
alkyl[temp].create(i - 10, ALKYL, SINGLE, 0);
}
else if(i > 21 && i < 31)
{
temp = greek_prefix[i - 20] + "ene";
alkene[temp].create(i - 20, ALK_, DOUBLE, 0);
}
else if(i > 31 && i < 41)
{
temp = greek_prefix[i - 30] + "yne";
alkyne[temp].create(i - 30, ALK_, TRIPLE, 0);
}
else if(i > 42 && i < 51)
{
temp = greek_prefix[i - 40] + "diene";
alkadiene[temp].create(i - 40, ALK_, DOUBLE, 1);
}
else if(i > 53)
{
temp = greek_prefix[i - 50] + "triene";
alkatriene[temp].create(i - 50, ALK_, DOUBLE, 2);
}
}
cout << "Printing Alkane group:" << endl << endl;
printAliphatic(alkane, it);
cout << endl << "Printing Alkyl group: " << endl << endl;
printAliphatic(alkyl, it);
cout << endl << "Printing Alkene group: " << endl << endl;
printAliphatic(alkene, it);
cout << endl << "Printing Alkyne group: " << endl << endl;
printAliphatic(alkyne, it);
cout << endl << "Printing Alkadiene group: " << endl << endl;
printAliphatic(alkadiene, it);
cout << endl << "Printing Alkatriene group: " << endl << endl;
printAliphatic(alkatriene, it);
getchar();
return(0);
}
void Structure::clear(void)
{
isomers.clear();
symbols.clear();
bond_t = 0;
}
void Aliphatic::create(int c, int h, int bondtype, int extbonds)
{
int bondtemp = bondtype;
if(c < 2 && bondtype < 2)
{
temp.symbols["C"] = 1;
temp.symbols["H"] = h;
temp.bond_t = bondtype;
format.push_back(temp);
}
else
{
for(int i = 0; i < c; i++)
{
if(i == 0 || i == (c - 1))
{
temp.symbols["C"] = 1;
if(h > 3)
{
/*Alkane*/
temp.symbols["H"] = h - 1;
/*Alkene*/
if(bondtype > 1 && i == 0)
{
temp.symbols["H"] -= (bondtype - 1);
}
if(i > 0 && extbonds > 0)
{
temp.symbols["H"] = h - 2;
if(bondtype > 2)
{
temp.symbols["H"] -= 1;
}
}
}
else if(h < 4)
{
/*Alkyl*/
temp.symbols["H"] = h;
if(i > 0)
{
temp.symbols["H"] -= 1;
}
}
}
else
{
temp.symbols["C"] = 1;
temp.symbols["H"] = 2;
if(i == 1)
{
/*Alkene*/
if(bondtype > 1)
{
temp.symbols["H"] -= 1;
/*Alkyne*/
if(bondtype > 2)
{
temp.symbols.erase("H");
}
}
}
if((c - 1 - extbonds) == i)
{
bondtemp = bondtype;
}
}
temp.bond_t = bondtemp;
if(i == 0) { bondtemp = 1; }
format.push_back(temp);
temp.clear();
}
}
}
void Aliphatic::print(void)
{
map<string,int>::iterator it;
for(int i = 0; i < format.size(); i++)
{
for (it = format[i].symbols.begin(); it != format[i].symbols.end(); it++)
{
cout << (*it).first;
if((*it).second > 1)
{
cout << (*it).second << " ";
}
}
if(i != format.size() - 1)
{
if(format[i].bond_t == 1) { cout << "- "; }
else if(format[i].bond_t == 2) { cout << "= "; }
else if(format[i].bond_t == 3) { cout << (char)240 << " "; }
}
}
}We're a friendly, industry-focused community of developers, IT pros, digital marketers, and technology enthusiasts meeting, networking, learning, and sharing knowledge.