molSys Namespace Reference

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

Data Structures

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

Enumerations

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

Functions

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

Detailed Description

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

PointCloud is a struct that contains the information of a collection of Point structs, at every frame. Point contains the coordinates and types of each point, along with information about whether the particular particle is within a slice or not.

Changelog