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molSys Namespace Reference
MolSys

Bare-bones structs used throughout the architecture. More...

Classes

struct  Result
 This contains the bond classifier of enum class 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...

Concepts

concept  CoordinateScalar

Enumerations

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

Functions

std::unordered_map< int, int > createIDMolIDmap (molSys::PointCloud< molSys::Point< double >, double > &yCloud)
std::unordered_multimap< int, int > createMolIDAtomIDMultiMap (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 (const 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

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