Skip to content

Commit 87a97b1

Browse files
harryswift01harryswift01
committed
tests(regression): add all DNA regression baseline results
1 parent 9fd07bf commit 87a97b1

6 files changed

Lines changed: 293 additions & 2 deletions

File tree

‎tests/regression/baselines/dna/axes_off.json‎

Lines changed: 61 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,61 @@
1+
{
2+
"args": {
3+
"top_traj_file": [
4+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna.tpr",
5+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna_xf.trr"
6+
],
7+
"force_file": null,
8+
"file_format": null,
9+
"kcal_force_units": false,
10+
"selection_string": "all",
11+
"start": 0,
12+
"end": 5,
13+
"step": 2,
14+
"bin_width": 30,
15+
"temperature": 298.0,
16+
"verbose": false,
17+
"output_file": "/tmp/pytest-of-harry-swift/pytest-1/test_regression_matches_baseli0/job001/output_file.json",
18+
"force_partitioning": 0.5,
19+
"water_entropy": true,
20+
"grouping": "molecules",
21+
"combined_forcetorque": true,
22+
"customised_axes": false,
23+
"search_type": "RAD"
24+
},
25+
"provenance": {
26+
"python": "3.14.3",
27+
"platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39",
28+
"codeentropy_version": "2.1.0",
29+
"git_sha": "2cafee04802f1722cf11b29cae202b298274f93f"
30+
},
31+
"groups": {
32+
"0": {
33+
"components": {
34+
"united_atom:Transvibrational": 0.0,
35+
"united_atom:Rovibrational": 1.2269044878385265,
36+
"residue:Transvibrational": 0.0,
37+
"residue:Rovibrational": 27.45710747332319,
38+
"polymer:FTmat-Transvibrational": 48.62026970762269,
39+
"polymer:FTmat-Rovibrational": 0.0,
40+
"united_atom:Conformational": 7.0411434528236345,
41+
"residue:Conformational": 0.0,
42+
"polymer:Orientational": 4.758905336627712
43+
},
44+
"total": 89.10433045823575
45+
},
46+
"1": {
47+
"components": {
48+
"united_atom:Transvibrational": 0.0,
49+
"united_atom:Rovibrational": 1.7972774672527945,
50+
"residue:Transvibrational": 0.0,
51+
"residue:Rovibrational": 25.287669468441067,
52+
"polymer:FTmat-Transvibrational": 60.47397935339153,
53+
"polymer:FTmat-Rovibrational": 0.0,
54+
"united_atom:Conformational": 6.410455987098191,
55+
"residue:Conformational": 0.46183561256411515,
56+
"polymer:Orientational": 4.758905336627712
57+
},
58+
"total": 99.1901232253754
59+
}
60+
}
61+
}

‎tests/regression/baselines/dna/combined_forcetorque_off.json‎

Lines changed: 61 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,61 @@
1+
{
2+
"args": {
3+
"top_traj_file": [
4+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna.tpr",
5+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna_xf.trr"
6+
],
7+
"force_file": null,
8+
"file_format": null,
9+
"kcal_force_units": false,
10+
"selection_string": "all",
11+
"start": 0,
12+
"end": 1,
13+
"step": 1,
14+
"bin_width": 30,
15+
"temperature": 298.0,
16+
"verbose": false,
17+
"output_file": "/tmp/pytest-of-harry-swift/pytest-1/test_regression_matches_baseli1/job001/output_file.json",
18+
"force_partitioning": 0.5,
19+
"water_entropy": true,
20+
"grouping": "molecules",
21+
"combined_forcetorque": false,
22+
"customised_axes": true,
23+
"search_type": "RAD"
24+
},
25+
"provenance": {
26+
"python": "3.14.3",
27+
"platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39",
28+
"codeentropy_version": "2.1.0",
29+
"git_sha": "2cafee04802f1722cf11b29cae202b298274f93f"
30+
},
31+
"groups": {
32+
"0": {
33+
"components": {
34+
"united_atom:Transvibrational": 0.0,
35+
"united_atom:Rovibrational": 0.002160679012128457,
36+
"residue:Transvibrational": 0.0,
37+
"residue:Rovibrational": 3.376800684085249,
38+
"polymer:Transvibrational": 21.18266215491188,
39+
"polymer:Rovibrational": 12.837576042626923,
40+
"united_atom:Conformational": 7.0411434528236345,
41+
"residue:Conformational": 0.0,
42+
"polymer:Orientational": 4.758905336627712
43+
},
44+
"total": 49.19924835008753
45+
},
46+
"1": {
47+
"components": {
48+
"united_atom:Transvibrational": 0.0,
49+
"united_atom:Rovibrational": 0.01846427765949586,
50+
"residue:Transvibrational": 0.0,
51+
"residue:Rovibrational": 2.3863201082544565,
52+
"polymer:Transvibrational": 16.607667396609116,
53+
"polymer:Rovibrational": 12.304363914795593,
54+
"united_atom:Conformational": 6.410455987098191,
55+
"residue:Conformational": 0.46183561256411515,
56+
"polymer:Orientational": 4.758905336627712
57+
},
58+
"total": 42.94801263360868
59+
}
60+
}
61+
}

‎tests/regression/baselines/dna/default.json‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -14,7 +14,7 @@
1414
"bin_width": 30,
1515
"temperature": 298.0,
1616
"verbose": false,
17-
"output_file": "/tmp/pytest-of-harry-swift/pytest-25/test_regression_matches_baseli0/job001/output_file.json",
17+
"output_file": "/tmp/pytest-of-harry-swift/pytest-1/test_regression_matches_baseli2/job001/output_file.json",
1818
"force_partitioning": 0.5,
1919
"water_entropy": true,
2020
"grouping": "molecules",
@@ -26,7 +26,7 @@
2626
"python": "3.14.3",
2727
"platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39",
2828
"codeentropy_version": "2.1.0",
29-
"git_sha": "06853f41ba1887213fe7ab94c95fe14dab035eaa"
29+
"git_sha": "2cafee04802f1722cf11b29cae202b298274f93f"
3030
},
3131
"groups": {
3232
"0": {

‎tests/regression/baselines/dna/frame_window.json‎

Lines changed: 61 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,61 @@
1+
{
2+
"args": {
3+
"top_traj_file": [
4+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna.tpr",
5+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna_xf.trr"
6+
],
7+
"force_file": null,
8+
"file_format": null,
9+
"kcal_force_units": false,
10+
"selection_string": "all",
11+
"start": 0,
12+
"end": 5,
13+
"step": 2,
14+
"bin_width": 30,
15+
"temperature": 298.0,
16+
"verbose": false,
17+
"output_file": "/tmp/pytest-of-harry-swift/pytest-1/test_regression_matches_baseli3/job001/output_file.json",
18+
"force_partitioning": 0.5,
19+
"water_entropy": true,
20+
"grouping": "molecules",
21+
"combined_forcetorque": true,
22+
"customised_axes": true,
23+
"search_type": "RAD"
24+
},
25+
"provenance": {
26+
"python": "3.14.3",
27+
"platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39",
28+
"codeentropy_version": "2.1.0",
29+
"git_sha": "2cafee04802f1722cf11b29cae202b298274f93f"
30+
},
31+
"groups": {
32+
"0": {
33+
"components": {
34+
"united_atom:Transvibrational": 0.0,
35+
"united_atom:Rovibrational": 1.5821720528374943,
36+
"residue:Transvibrational": 0.0,
37+
"residue:Rovibrational": 27.397449238560412,
38+
"polymer:FTmat-Transvibrational": 48.62026970762269,
39+
"polymer:FTmat-Rovibrational": 0.0,
40+
"united_atom:Conformational": 7.0411434528236345,
41+
"residue:Conformational": 0.0,
42+
"polymer:Orientational": 4.758905336627712
43+
},
44+
"total": 89.39993978847194
45+
},
46+
"1": {
47+
"components": {
48+
"united_atom:Transvibrational": 0.0,
49+
"united_atom:Rovibrational": 2.5277936366208014,
50+
"residue:Transvibrational": 0.0,
51+
"residue:Rovibrational": 24.80670067454149,
52+
"polymer:FTmat-Transvibrational": 60.47397935339153,
53+
"polymer:FTmat-Rovibrational": 0.0,
54+
"united_atom:Conformational": 6.410455987098191,
55+
"residue:Conformational": 0.46183561256411515,
56+
"polymer:Orientational": 4.758905336627712
57+
},
58+
"total": 99.43967060084383
59+
}
60+
}
61+
}

‎tests/regression/baselines/dna/grouping_each.json‎

Lines changed: 61 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,61 @@
1+
{
2+
"args": {
3+
"top_traj_file": [
4+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna.tpr",
5+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna_xf.trr"
6+
],
7+
"force_file": null,
8+
"file_format": null,
9+
"kcal_force_units": false,
10+
"selection_string": "all",
11+
"start": 0,
12+
"end": 1,
13+
"step": 1,
14+
"bin_width": 30,
15+
"temperature": 298.0,
16+
"verbose": false,
17+
"output_file": "/tmp/pytest-of-harry-swift/pytest-1/test_regression_matches_baseli4/job001/output_file.json",
18+
"force_partitioning": 0.5,
19+
"water_entropy": true,
20+
"grouping": "each",
21+
"combined_forcetorque": true,
22+
"customised_axes": true,
23+
"search_type": "RAD"
24+
},
25+
"provenance": {
26+
"python": "3.14.3",
27+
"platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39",
28+
"codeentropy_version": "2.1.0",
29+
"git_sha": "2cafee04802f1722cf11b29cae202b298274f93f"
30+
},
31+
"groups": {
32+
"0": {
33+
"components": {
34+
"united_atom:Transvibrational": 0.0,
35+
"united_atom:Rovibrational": 0.002160679012128457,
36+
"residue:Transvibrational": 0.0,
37+
"residue:Rovibrational": 3.376800684085249,
38+
"polymer:FTmat-Transvibrational": 12.341104347192612,
39+
"polymer:FTmat-Rovibrational": 0.0,
40+
"united_atom:Conformational": 7.0411434528236345,
41+
"residue:Conformational": 0.0,
42+
"polymer:Orientational": 4.758905336627712
43+
},
44+
"total": 27.52011449974134
45+
},
46+
"1": {
47+
"components": {
48+
"united_atom:Transvibrational": 0.0,
49+
"united_atom:Rovibrational": 0.01846427765949586,
50+
"residue:Transvibrational": 0.0,
51+
"residue:Rovibrational": 2.3863201082544565,
52+
"polymer:FTmat-Transvibrational": 11.11037253388596,
53+
"polymer:FTmat-Rovibrational": 0.0,
54+
"united_atom:Conformational": 6.410455987098191,
55+
"residue:Conformational": 0.46183561256411515,
56+
"polymer:Orientational": 4.758905336627712
57+
},
58+
"total": 25.14635385608993
59+
}
60+
}
61+
}

‎tests/regression/baselines/dna/selection_subset.json‎

Lines changed: 47 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,47 @@
1+
{
2+
"args": {
3+
"top_traj_file": [
4+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna.tpr",
5+
"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/dna/md_A4_dna_xf.trr"
6+
],
7+
"force_file": null,
8+
"file_format": null,
9+
"kcal_force_units": false,
10+
"selection_string": "resname DA",
11+
"start": 0,
12+
"end": 1,
13+
"step": 1,
14+
"bin_width": 30,
15+
"temperature": 298.0,
16+
"verbose": false,
17+
"output_file": "/tmp/pytest-of-harry-swift/pytest-1/test_regression_matches_baseli5/job001/output_file.json",
18+
"force_partitioning": 0.5,
19+
"water_entropy": true,
20+
"grouping": "molecules",
21+
"combined_forcetorque": true,
22+
"customised_axes": true,
23+
"search_type": "RAD"
24+
},
25+
"provenance": {
26+
"python": "3.14.3",
27+
"platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39",
28+
"codeentropy_version": "2.1.0",
29+
"git_sha": "2cafee04802f1722cf11b29cae202b298274f93f"
30+
},
31+
"groups": {
32+
"0": {
33+
"components": {
34+
"united_atom:Transvibrational": 0.0,
35+
"united_atom:Rovibrational": 0.002160679012128457,
36+
"residue:Transvibrational": 0.0,
37+
"residue:Rovibrational": 3.376800684085249,
38+
"polymer:FTmat-Transvibrational": 12.341104347192612,
39+
"polymer:FTmat-Rovibrational": 0.0,
40+
"united_atom:Conformational": 7.0411434528236345,
41+
"residue:Conformational": 0.0,
42+
"polymer:Orientational": 0.0
43+
},
44+
"total": 22.761209163113627
45+
}
46+
}
47+
}

0 commit comments

Comments
 (0)