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lamp_mac/ATOMS/

gr_angle_n.pro


top gr_angle_n

result = gr_angle_n(w_in, angle_list, nn)

******* ********** ** User callable ** ** The call is e.g. w1=gr_angle_n(w2,[angle_list],nn) ** ** 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 ** angle_list is a vector length 3 of the 3 types of atoms defining the angle ** if the atoms are ordered O, Na, P, then the angle OPO would be [0,2,0] ** nn defines the number of neighbours of type 0 around central atom (2) ** nn should be at least 2 ** this is only relevant for a symmetric bond e.g. [0,2,0] ** ** 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
angle_list
nn

File attributes

Modification date: Tue Oct 1 14:45:53 2013
Lines: 143