Module: adjmat
| Description | Usage |
|---|---|
| Information about the module | |
| Authors: Gareth Tribello |   |
Details
Actions
The following actions are part of this module
| Name | Description |
|---|---|
| BRIDGE | Calculate a matrix with elements equal to one if there is a bridging atom between the two atoms |
| BRIDGE_MATRIX | Calculate the number of atoms that bridge two parts of a structure |
| CONTACT_MATRIX | Adjacency matrix in which two atoms are adjacent if they are within a certain cutoff. |
| DISTANCE_MATRIX | Calculate a matrix of distances between atoms. |
| HBOND_MATRIX | Adjacency matrix in which two atoms are adjacent if there is a hydrogen bond between them. |
| NEIGHBORS | Build a matrix with ones in for the N nearest neighbours of an atom |
| TOPOLOGY_MATRIX | Adjacency matrix in which two atoms are adjacent if they are connected topologically |
| TORSIONS_MATRIX | Calculate the matrix of torsions between two vectors of molecules |