neighbours.hpp
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10 
11 #ifndef __NEIGHBOURS_H_
12 #define __NEIGHBOURS_H_
13 
14 #include <generic.hpp>
15 #include <mol_sys.hpp>
16 
48 namespace nneigh {
50 
55  double rcutoff, molSys::PointCloud<molSys::Point<double>, double> *yCloud,
56  int typeI, int typeJ);
57 
61  double rcutoff, molSys::PointCloud<molSys::Point<double>, double> *yCloud,
62  int typeI);
63 
67  double rcutoff, molSys::PointCloud<molSys::Point<double>, double> *yCloud,
68  int typeI = 1);
69 
72 
78 
82  molSys::PointCloud<molSys::Point<double>, double> *yCloud, double cutoff);
83 
86 
87 } // namespace nneigh
88 
89 #endif // __NEIGHBOURS_H_
File for containing generic or common functions.
std::vector< std::vector< int > > neighList(double rcutoff, molSys::PointCloud< molSys::Point< double >, double > *yCloud, int typeI, int typeJ)
All these functions use atom IDs and not indices.
Definition: neighbours.cpp:26
std::vector< std::vector< int > > halfNeighList(double rcutoff, molSys::PointCloud< molSys::Point< double >, double > *yCloud, int typeI=1)
Definition: neighbours.cpp:203
std::vector< std::vector< int > > neighListO(double rcutoff, molSys::PointCloud< molSys::Point< double >, double > *yCloud, int typeI)
Definition: neighbours.cpp:114
std::vector< std::vector< int > > neighbourListByIndex(molSys::PointCloud< molSys::Point< double >, double > *yCloud, std::vector< std::vector< int >> nList)
Definition: neighbours.cpp:337
int clearNeighbourList(std::vector< std::vector< int >> &nList)
Erases memory for a vector of vectors for the neighbour list.
Definition: neighbours.cpp:387
std::vector< std::vector< int > > getNewNeighbourListByIndex(molSys::PointCloud< molSys::Point< double >, double > *yCloud, double cutoff)
Definition: neighbours.cpp:290
The main molecular system handler.
Functions for building neighbour lists. This namespace contains functions that build neighbour lists ...
Definition: neighbours.hpp:48
This contains a collection of points; contains information for a particular frame.
Definition: mol_sys.hpp:166
This contains per-particle information.
Definition: mol_sys.hpp:145