analyze_atom.m
- This function analyzes various things of the atom struct
- atom is the atom struct
- Box_dim is the box dimension vector
- This function might be outdated...
- Please report bugs to michael.holmboe@umu.se
Contents
Examples
- atom = analyze_atom(atom,Box_dim,1.25,2.25)
function atom = analyze_atom(atom,Box_dim,max_H_dist,max_dist) nAtoms=size(atom,2); atom=wrap_atom(atom,Box_dim); %%%%%%%%%% To analyze composition composition_atom(atom); Box_dim(1:3) composition bond_angle_atom(atom,Box_dim,max_H_dist,max_dist,'more'); Atom_labels=unique([atom.type]); assignin('caller','composition',composition); assignin('caller','Dist_matrix',Dist_matrix) assignin('caller','Bond_index',Bond_index); assignin('caller','Angle_index',Angle_index); assignin('caller','nBonds',nBonds); assignin('caller','nAngles',nAngles); %delete('./#*'); delete('./temp*');
