mol_sys.hpp File Reference

The main molecular system handler. More...

#include "boost/multi_array.hpp"
#include <algorithm>
#include <array>
#include <fstream>
#include <iterator>
#include <sstream>
#include <string>
#include <sys/stat.h>
#include <vector>
#include <unordered_map>
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Data Structures

struct  molSys::Result
 This contains the bond classifier of enum type bond_type, and the bond correlation factor. More...
struct  molSys::Point< T >
 This contains per-particle information. More...
struct  molSys::PointCloud< S, T >
 This contains a collection of points; contains information for a particular frame. More...


 Bare-bones structs used throughout the architecture. @detials This namespace defines Point and PointCloud structs, alongwith other basic functions and enums.


enum  molSys::bond_type { molSys::staggered , molSys::eclipsed , molSys::out_of_range }
enum  molSys::atom_state_type {
  molSys::cubic , molSys::hexagonal , molSys::water , molSys::interfacial ,
  molSys::clathrate , molSys::interClathrate , molSys::unclassified , molSys::reCubic ,


std::unordered_map< int, int > molSys::createIDMolIDmap (molSys::PointCloud< molSys::Point< double >, double > *yCloud)
std::vector< std::vector< int > > molSys::hAtomMolList (molSys::PointCloud< molSys::Point< double >, double > *hCloud, molSys::PointCloud< molSys::Point< double >, double > *oCloud)
int molSys::searchMolList (std::vector< std::vector< int >> molList, int molIDtoFind)
molSys::PointCloud< molSys::Point< double >, double > molSys::clearPointCloud (molSys::PointCloud< molSys::Point< double >, double > *yCloud)
 //! Function for clearing vectors in PointCloud after multiple usage More...

Detailed Description

The main molecular system handler.

Definition in file mol_sys.hpp.