From 07fceec1eeed245ea433ed2a7d63933c0360cb37 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sun, 25 Aug 2019 23:26:42 -0600 Subject: [PATCH] Tweaked doc page --- doc/src/compute_orientorder_atom.txt | 27 +++++++++++++++++++++++---- 1 file changed, 23 insertions(+), 4 deletions(-) diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt index f4e1cbb924..c08a06d7c9 100644 --- a/doc/src/compute_orientorder_atom.txt +++ b/doc/src/compute_orientorder_atom.txt @@ -29,7 +29,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components} compute 1 all orientorder/atom compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5 -compute 1 all orientorder/atom degrees 2 4 6 components 6 nnn NULL cutoff 3.0 :pre +compute 1 all orientorder/atom wl/hat yes +compute 1 all orientorder/atom components 6 :pre [Description:] @@ -73,7 +74,18 @@ parameters are zero for atoms in cubic crystals (see = sqrt(7/3)/8 = 0.19094.... The numerical values of all order parameters up to {Q}12 for a range of commonly encountered high-symmetry structures are given in Table I of "Mickel et -al."_#Mickel. +al."_#Mickel, and these can be reproduced with this compute + +The optional keyword {wl} will output the third-order invariants {Wl} +(see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as +for the {Ql} parameters. + +The optional keyword {wl/hat} will output the third-order invariants +normalized by {Ql^3} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) +for the same degrees as for the {Ql} parameters. The numerical +values of {Wlhat} for a range of commonly encountered high-symmetry +structures are given in Table I of "Steinhardt"_#Steinhardt, and these +can be reproduced with this keyword. The optional keyword {components} will output the components of the normalized complex vector {Ybar_lm} of degree {ldegree}, which must be @@ -84,7 +96,7 @@ particles, as discussed in "ten Wolde"_#tenWolde2. The value of {Ql} is set to zero for atoms not in the specified compute group, as well as for atoms that have less than -{nnn} neighbors within the distance cutoff. +{nnn} neighbors within the distance cutoff, unless {nnn} is NULL. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms @@ -110,6 +122,12 @@ This compute calculates a per-atom array with {nlvalues} columns, giving the {Ql} values for each atom, which are real numbers on the range 0 <= {Ql} <= 1. +If the keyword {wl} is set to yes, then the {Wl} values for each +atom will be added to the output array, which are real numbers. + +If the keyword {wl/hat} is set to yes, then the {Wl_hat} +values for each atom will be added to the output array, which are real numbers. + If the keyword {components} is set, then the real and imaginary parts of each component of (normalized) {Ybar_lm} will be added to the output array in the following order: Re({Ybar_-m}) Im({Ybar_-m}) @@ -132,7 +150,8 @@ hexorder/atom"_compute_hexorder_atom.html [Default:] The option defaults are {cutoff} = pair style cutoff, {nnn} = 12, -{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12. +{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12, +{wl} = no, {wl/hat} = no, and {components} off :line