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lamp_mac/ATOMS/

gr_coord_loop.pro


top gr_coord_loop

result = gr_coord_loop(w_in, r_in, dr, nr)

******* ************* ** User callable ** ** The call is e.g. w1=gr(w2,r_cut,dr,nr) ** 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 from CONTCAR ** r_in defines initial r range over which coordination number is calculated ** r_cut increases by dr, nr times. ** w2 will contain histogram of coordination number, 2D to give partials ** ** this routine is a generalisation of gr_coord ** ** 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 ** then sort the atoms when ...

Parameters

w_in
r_in
dr
nr

File attributes

Modification date: Tue Oct 1 14:45:53 2013
Lines: 147