Alkanes

Conformation generator library.

Overview

Generates all physically valid conformations for a given n-alkane.

Example

#include <iostream>

#include "conformations.h"

using namespace Alkanes;

int main() {
  constexpr int N = 3; // carbon atoms 
  All_conformations Cn(N);
  auto fut = Cn.conformations(); // coroutine handle
  // A -- anti
  // G -- gauche
  // E -- eclipsed

  while (fut.next()) {
    try {
      auto next_conforamtion = Alkane(fut.get());
      std::cout << fut.get() << std::endl;
      std::cout << next_conforamtion << std::endl;
    } catch (BadConformation &bc) {
      std::cout << bc.what() << " in " << fut.get() << std::endl;
      continue;
    }
  }

  return 0;
}

Requirements

• g++-10

Usage

• cd alkanes
• mkdir build && cd build
• cmake ..
• make