lamp_mac/ATOMS/
gr_big.pro
top gr_big
result = gr_big(w_in, n_layers)
******* ****** ** User callable ** ** The call is e.g. w1=gr(w2, n_layers) ** ** w2 is a workspace of fractional coords (i.e. between 0 and 1) read by xdatcar.pro ** side is side of box ** n_atomtypes is number of different atoms, ** atoms_list is a vector with n_atomtypes entries ** all variables read from CONTCAR ** n_layers determines layers of cubes surrounding original allowing g(r) over larger r ** w2 will contain gr, 2D to give partials ** ** method ********* ** loop thro frames and atoms ** choose a target atom and calculate histogram for each type of pair ** number of partials to calculate is n_atomtypes(n_atomtypes+1)/2 ** takes each frame and centre it ** loop through n_layers of extra cubes
Parameters
- w_in
- n_layers
File attributes
Modification date: | Tue Oct 1 14:45:53 2013 |
Lines: | 152 |