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

histogram limits when query results in only one structure #87

Open
eszter137 opened this issue Mar 13, 2020 · 2 comments
Open

histogram limits when query results in only one structure #87

eszter137 opened this issue Mar 13, 2020 · 2 comments
Labels
enhancement New feature or request

Comments

@eszter137
Copy link

When the query finds more than 1 structures, it prints a histogram that I'd expect; however, with only one structure it prints empty bins that are not consistent with the query (e.g. having larger distance than specified in the query below). Maybe the histogram could have the same upper limit as specified by the query or a smaller one.
Query resulting 2 structures:

$ abcd summary -q "dXX_min<1.75" -p dXX_min
dXX_min  count: 3 min:  1.7060e+00 med:  1.7323e+00 max:  1.7468e+00 std:  1.8655e-02 var: 3.4800e-04
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉                     1 [ 1.7060e+00,      1.7101)
                                         0 [ 1.7101e+00,      1.7141)
                                         0 [ 1.7141e+00,      1.7182)
                                         0 [ 1.7182e+00,      1.7223)
                                         0 [ 1.7223e+00,      1.7264)
                                         0 [ 1.7264e+00,      1.7305)
                                         0 [ 1.7305e+00,      1.7345)
                                         0 [ 1.7345e+00,      1.7386)
                                         0 [ 1.7386e+00,      1.7427)
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 2 [ 1.7427e+00,      1.7468)

Query resulting 1 structure:

$ abcd summary -q "dXX_min<1.74" -p dXX_min
dXX_min  count: 1 min:  1.7060e+00 med:  1.7060e+00 max:  1.7060e+00 std:  0.0000e+00 var: 0.0000e+00
                                         0 [ 1.2060e+00,      1.3060)
                                         0 [ 1.3060e+00,      1.4060)
                                         0 [ 1.4060e+00,      1.5060)
                                         0 [ 1.5060e+00,      1.6060)
                                         0 [ 1.6060e+00,      1.7060)
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 1 [ 1.7060e+00,      1.8060)
                                         0 [ 1.8060e+00,      1.9060)
                                         0 [ 1.9060e+00,      2.0060)
                                         0 [ 2.0060e+00,      2.1060)
                                         0 [ 2.1060e+00,      2.2060)
@eszter137
Copy link
Author

Similarly with the lower limits:
Query resulting 2 structures:

$ abcd summary -q "E_MP2_3b>0.09" -p E_MP2_3b
E_MP2_3b  count: 2 min:  9.4391e-02 med:  2.5207e-01 max:  4.0975e-01 std:  1.5768e-01 var: 2.4863e-02
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 1 [ 9.4391e-02,      0.1259)
                                         0 [ 1.2593e-01,      0.1575)
                                         0 [ 1.5746e-01,      0.1890)
                                         0 [ 1.8900e-01,      0.2205)
                                         0 [ 2.2054e-01,      0.2521)
                                         0 [ 2.5207e-01,      0.2836)
                                         0 [ 2.8361e-01,      0.3151)
                                         0 [ 3.1514e-01,      0.3467)
                                         0 [ 3.4668e-01,      0.3782)
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 1 [ 3.7822e-01,      0.4098)

Query resulting 1 structure:

$ abcd summary -q "E_MP2_3b>0.1" -p E_MP2_3b
E_MP2_3b  count: 1 min:  4.0975e-01 med:  4.0975e-01 max:  4.0975e-01 std:  0.0000e+00 var: 0.0000e+00
                                         0 [-9.0248e-02,      0.0098)
                                         0 [ 9.7515e-03,      0.1098)
                                         0 [ 1.0975e-01,      0.2098)
                                         0 [ 2.0975e-01,      0.3098)
                                         0 [ 3.0975e-01,      0.4098)
▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉▉ 1 [ 4.0975e-01,      0.5098)
                                         0 [ 5.0975e-01,      0.6098)
                                         0 [ 6.0975e-01,      0.7098)
                                         0 [ 7.0975e-01,      0.8098)
                                         0 [ 8.0975e-01,      0.9098)

@gabor1
Copy link
Contributor

gabor1 commented Jan 13, 2021

part of #84

@gabor1 gabor1 added the enhancement New feature or request label Jan 13, 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

2 participants