MATLAB Examples

# wrap_molid.m

• This function wraps the atom struct into the box
• Tested 15/04/2017
• Please report bugs to michael.holmboe@umu.se

## Examples

• atom = wrap_molid(atom,Box_dim)
```function atom = wrap_molid(atom,Box_dim) atom = median_atom_func(atom); ind_hix=find([atom.med_x]>=Box_dim(1)); x_shift=num2cell([[atom(ind_hix).x]-Box_dim(1)]'); [atom((ind_hix)).x]=deal(x_shift{:}); ind_hiy=find([atom.y]>=Box_dim(2)); y_shift=num2cell([[atom(ind_hiy).y]-Box_dim(2)]'); [atom((ind_hiy)).y]=deal(y_shift{:}); ind_hiz=find([atom.z]>=Box_dim(3)); z_shift=num2cell([[atom(ind_hiz).z]-Box_dim(3)]'); [atom((ind_hiz)).z]=deal(z_shift{:}); ind_lox=find([atom.med_x]<0); x_shift=num2cell([[atom(ind_lox).x]+Box_dim(1)]'); [atom((ind_lox)).x]=deal(x_shift{:}); ind_loy=find([atom.med_y]<0); y_shift=num2cell([[atom(ind_loy).y]+Box_dim(2)]'); [atom((ind_loy)).y]=deal(y_shift{:}); ind_loz=find([atom.med_z]<0); z_shift=num2cell([[atom(ind_loz).z]+Box_dim(3)]'); [atom((ind_loz)).z]=deal(z_shift{:}); %assignin('caller','atom',atom); ```