Unverified Commit d2c4989d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1583 from evoyiatzis/gyration_shape 

computing the eigenvalues of gyration tensor & shape parameters
parents edf64ed1 0820ebc1

doc/src/Commands_compute.txt

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@@ -66,6 +66,7 @@ KOKKOS, o = USER-OMP, t = OPT. 
"group/group"_compute_group_group.html,

"gyration"_compute_gyration.html,

"gyration/chunk"_compute_gyration_chunk.html,

"gyration/shape"_compute_gyration_shape.html,

"heat/flux"_compute_heat_flux.html,

"heat/flux/tally"_compute_tally.html,

"hexorder/atom"_compute_hexorder_atom.html,

doc/src/Eqs/compute_shape_parameters.jpg

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doc/src/Eqs/compute_shape_parameters.tex

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\documentclass[12pt]{article}



\pagestyle{empty}

\begin{document}



\begin{eqnarray*}

 c = l_z - 0.5(l_y+l_x) \\

 b = l_y - l_x \\

 k = \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} 

\end{eqnarray*}



\end{document}

doc/src/Errors_messages.txt

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@@ -2438,6 +2438,14 @@ Self-explanatory. :dd 


Self-explanatory. :dd



{Compute gyration ID does not exist for compute gyration/shape} :dt



Self-explanatory. Provide a valid compute ID. :dd



{Compute gyration/shape compute ID does not point to a gyration compute} :dt



Self-explanatory. Provide and ID of a compute gyration command. :dd



{Compute ID for compute reduce does not exist} :dt



Self-explanatory. :dd

doc/src/compute.txt

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@@ -213,6 +213,7 @@ compute"_Commands_compute.html doc page are followed by one or more of 
"group/group"_compute_group_group.html - energy/force between two groups of atoms

"gyration"_compute_gyration.html - radius of gyration of group of atoms

"gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk

"gyration/shape"_compute_gyration_shape.html - compute shape parameters from radius of gyration tensor

"heat/flux"_compute_heat_flux.html - heat flux through a group of atoms

"heat/flux/tally"_compute_tally.html -

"hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6

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