Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

add elemental matrix into struct gas #5

Closed
jiweiqi opened this issue Feb 14, 2021 · 1 comment
Closed

add elemental matrix into struct gas #5

jiweiqi opened this issue Feb 14, 2021 · 1 comment
Assignees
Labels
enhancement New feature or request

Comments

@jiweiqi
Copy link
Contributor

jiweiqi commented Feb 14, 2021

something like

E_C = [10, 0, 0, 1, 1, 3, 2, 3, 5, 6, 7, 0, 0, 0, 0];
E_H = [16, 1, 2, 3, 4, 5, 4, 6, 6, 6, 8, 0, 0, 1, 2];
E_N = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0];
E_O = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 2, 2];

This is especially useful for computing elemental conversation subspace.

@jiweiqi jiweiqi self-assigned this Feb 14, 2021
@jiweiqi jiweiqi added the enhancement New feature or request label Feb 14, 2021
@jiweiqi
Copy link
Contributor Author

jiweiqi commented Feb 23, 2021

implemented at 3a5c94d

E.g.,

julia> gas.ele_matrix
6×40 Array{Float64,2}:
  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  2.0  …  0.0  1.0  0.0  0.0  1.0  1.0  0.0  0.0  1.0  0.0
 16.0  2.0  3.0  4.0  4.0  2.0  6.0  6.0  8.0  6.0  0.0     5.0  4.0  5.0  8.0  4.0  5.0  5.0  5.0  5.0  0.0
 10.0  0.0  1.0  1.0  2.0  2.0  3.0  6.0  7.0  5.0  0.0     3.0  3.0  4.0  4.0  5.0  5.0  5.0  6.0  6.0  0.0
  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0     0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  2.0    
  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0     0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0    
  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  …  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0    

julia> gas.elements
6-element Array{String,1}:
 "O"
 "H"
 "C"
 "N"
 "Ar"
 "He"

@jiweiqi jiweiqi closed this as completed Feb 23, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

1 participant