Skip to content

Commit 6014564

Browse files
committed
tests(regression): update baselines for corrected moments of inertia
1 parent 88a4e67 commit 6014564

7 files changed

Lines changed: 16 additions & 16 deletions

File tree

‎tests/regression/baselines/benzaldehyde/axes_off.json‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 0.059408867580823616,
6-
"united_atom:Rovibrational": 39.36932344859785,
6+
"united_atom:Rovibrational": 42.74113469783653,
77
"residue:FTmat-Transvibrational": 81.48352353795262,
88
"residue:FTmat-Rovibrational": 63.04898043265405,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 20.481571492615355
1212
},
13-
"total": 204.44280777940068
13+
"total": 207.81461902863938
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzene/axes_off.json‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 0.16163858692459776,
6-
"united_atom:Rovibrational": 44.48477691495675,
6+
"united_atom:Rovibrational": 41.334360466552276,
77
"residue:FTmat-Transvibrational": 81.11811255841327,
88
"residue:FTmat-Rovibrational": 47.03606119622739,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 172.80058925652202
13+
"total": 169.65017280811753
1414
}
1515
}
1616
}

‎tests/regression/baselines/cyclohexane/axes_off.json‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 0.8231608488813442,
6-
"united_atom:Rovibrational": 24.640396903026634,
6+
"united_atom:Rovibrational": 24.764245274692822,
77
"residue:FTmat-Transvibrational": 84.05755363684698,
88
"residue:FTmat-Rovibrational": 61.73316378799838,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 171.2542751767533
13+
"total": 171.37812354841952
1414
}
1515
}
1616
}

‎tests/regression/baselines/ethyl-acetate/axes_off.json‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 1.0264523212404142,
6-
"united_atom:Rovibrational": 78.75362855419775,
6+
"united_atom:Rovibrational": 78.59041516704335,
77
"residue:FTmat-Transvibrational": 81.02749922723585,
88
"residue:FTmat-Rovibrational": 56.27644205458492,
99
"united_atom:Conformational": 7.90098624365273,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 224.98500840091168
13+
"total": 224.82179501375725
1414
}
1515
}
1616
}

‎tests/regression/baselines/methanol/axes_off.json‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 0.0,
6-
"united_atom:Rovibrational": 40.470578424967975,
7-
"residue:FTmat-Transvibrational": 81.39150587087775,
8-
"residue:FTmat-Rovibrational": 39.65185616131401,
6+
"united_atom:Rovibrational": 40.225584031848285,
7+
"residue:FTmat-Transvibrational": 80.99617693970961,
8+
"residue:FTmat-Rovibrational": 39.57294744515248,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 161.51394045715975
13+
"total": 160.79470841671036
1414
}
1515
}
1616
}

‎tests/regression/baselines/octonol/axes_off.json‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 0.3946170181442213,
6-
"united_atom:Rovibrational": 15.964551734192693,
6+
"united_atom:Rovibrational": 13.42009963284138,
77
"residue:FTmat-Transvibrational": 88.89652899239388,
88
"residue:FTmat-Rovibrational": 59.284611948411424,
99
"united_atom:Conformational": 16.83949354267619,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 25.79114991860739
1212
},
13-
"total": 207.17095315442577
13+
"total": 204.6265010530745
1414
}
1515
}
1616
}

‎tests/regression/baselines/water/frame_window.json‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,11 +3,11 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 46.294728006800256,
6-
"united_atom:Rovibrational": 17.298848645671537,
6+
"united_atom:Rovibrational": 17.257985709030912,
77
"united_atom:Conformational": 0.0,
88
"united_atom:Orientational": 0.0
99
},
10-
"total": 63.593576652471796
10+
"total": 63.55271371583117
1111
}
1212
}
1313
}

0 commit comments

Comments
 (0)