diff --git a/CodeEntropy/levels/dihedrals/conformational_state_builder.py b/CodeEntropy/levels/dihedrals/conformational_state_builder.py index a944201e..7c9c03f2 100644 --- a/CodeEntropy/levels/dihedrals/conformational_state_builder.py +++ b/CodeEntropy/levels/dihedrals/conformational_state_builder.py @@ -46,7 +46,12 @@ def build_conformational_states( frame_selection: FrameSelection, progress: _RichProgressSink | None = None, chunk_size: int | None = None, - ) -> tuple[dict[UAKey, list[str]], list[list[str]], dict[UAKey, int], list[int]]: + ) -> tuple[ + dict[UAKey, list[str]], + dict[int, list[str]], + dict[UAKey, int], + dict[int, int], + ]: """Build conformational state labels from selected trajectory frames. Args: @@ -87,7 +92,12 @@ def _build_conformational_states_serial_chunked( frame_selection: FrameSelection, chunk_size: int, progress: _RichProgressSink | None = None, - ) -> tuple[dict[UAKey, list[str]], list[list[str]], dict[UAKey, int], list[int]]: + ) -> tuple[ + dict[UAKey, list[str]], + dict[int, list[str]], + dict[UAKey, int], + dict[int, int], + ]: """Build conformational states with serial frame-chunk map-reduce. Args: @@ -108,11 +118,10 @@ def _build_conformational_states_serial_chunked( if chunk_size < 1: raise ValueError("chunk_size must be >= 1") - number_groups = len(groups) states_ua: dict[UAKey, list[str]] = {} - states_res: list[list[str]] = [[] for _ in range(number_groups)] + states_res: dict[int, list[str]] = {} flexible_ua: dict[UAKey, int] = {} - flexible_res: list[int] = [] + flexible_res: dict[int, int] = {} task: TaskID | None = None if progress is not None: @@ -186,6 +195,7 @@ def _build_conformational_states_serial_chunked( state_data = self._reduce_state_partials(state_partials) self._merge_group_state_data( + group_id=group_id, state_data=state_data, states_ua=states_ua, states_res=states_res, diff --git a/CodeEntropy/levels/dihedrals/state_assignment.py b/CodeEntropy/levels/dihedrals/state_assignment.py index d2a1bd6d..09efb45d 100644 --- a/CodeEntropy/levels/dihedrals/state_assignment.py +++ b/CodeEntropy/levels/dihedrals/state_assignment.py @@ -170,20 +170,23 @@ def _reduce_state_partials( @staticmethod def _merge_group_state_data( + group_id: int, state_data: ConformationStateData, states_ua: dict[UAKey, list[str]], - states_res: list[list[str]], + states_res: dict[int, list[str]], flexible_ua: dict[UAKey, int], - flexible_res: list[int], + flexible_res: dict[int, int], ) -> None: """Merge one group's state data into final output accumulators. Args: + group_id: Id of the group the state data belongs to. state_data: Serial conformational state data for one group. states_ua: UA state accumulator to mutate. - states_res: Residue state accumulator to mutate. + states_res: Residue state accumulator, keyed by group id, to mutate. flexible_ua: UA flexible-dihedral accumulator to mutate. - flexible_res: Residue flexible-dihedral accumulator to mutate. + flexible_res: Residue flexible-dihedral accumulator, keyed by group id, + to mutate. Returns: None. Mutates the provided accumulators. @@ -199,8 +202,8 @@ def _merge_group_state_data( state_data.flexible_ua_updates[key], ) - states_res.append(state_data.state_res) - flexible_res.append(state_data.flex_res) + states_res[group_id] = state_data.state_res + flexible_res[group_id] = state_data.flex_res def _process_conformations_from_angles( self, diff --git a/tests/regression/baselines/benzaldehyde/axes_off.json b/tests/regression/baselines/benzaldehyde/axes_off.json index 3553c765..eb7825b7 100644 --- a/tests/regression/baselines/benzaldehyde/axes_off.json +++ b/tests/regression/baselines/benzaldehyde/axes_off.json @@ -3,14 +3,14 @@ "0": { "components": { "united_atom:Transvibrational": 0.06950663196232491, - "united_atom:Rovibrational": 35.19655714759131, - "residue:FTmat-Transvibrational": 86.6413638447789, - "residue:FTmat-Rovibrational": 62.24303760058523, + "united_atom:Rovibrational": 35.19655714759134, + "residue:FTmat-Transvibrational": 86.64136384477892, + "residue:FTmat-Rovibrational": 62.24303760058521, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 20.481571492615355 }, - "total": 204.6320367175331 + "total": 204.63203671753317 } } } diff --git a/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json b/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json index 638aefd6..d79e5335 100644 --- a/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json +++ b/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json @@ -3,14 +3,14 @@ "0": { "components": { "united_atom:Transvibrational": 0.06817494136874551, - "united_atom:Rovibrational": 49.686697381523466, + "united_atom:Rovibrational": 49.686697381523516, "residue:Transvibrational": 69.25273989458984, - "residue:Rovibrational": 68.64810133422232, + "residue:Rovibrational": 68.6481013342223, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 20.481571492615355 }, - "total": 208.13728504431973 + "total": 208.13728504431975 } } } diff --git a/tests/regression/baselines/benzaldehyde/default.json b/tests/regression/baselines/benzaldehyde/default.json index 8e235d50..328d1a45 100644 --- a/tests/regression/baselines/benzaldehyde/default.json +++ b/tests/regression/baselines/benzaldehyde/default.json @@ -2,9 +2,9 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 24.921822103314035, - "united_atom:Rovibrational": 27.950376507672594, - "residue:FTmat-Transvibrational": 70.97090266225699, + "united_atom:Transvibrational": 24.92182210331405, + "united_atom:Rovibrational": 27.950376507672583, + "residue:FTmat-Transvibrational": 70.97090266225698, "residue:FTmat-Rovibrational": 59.588669973122094, "united_atom:Conformational": 7.522643899702263, "residue:Conformational": 0.0, diff --git a/tests/regression/baselines/benzaldehyde/frame_window.json b/tests/regression/baselines/benzaldehyde/frame_window.json index 4f8f6367..e01bcfa4 100644 --- a/tests/regression/baselines/benzaldehyde/frame_window.json +++ b/tests/regression/baselines/benzaldehyde/frame_window.json @@ -3,8 +3,8 @@ "0": { "components": { "united_atom:Transvibrational": 37.90368186636453, - "united_atom:Rovibrational": 38.219068584436165, - "residue:FTmat-Transvibrational": 73.76730786578052, + "united_atom:Rovibrational": 38.21906858443616, + "residue:FTmat-Transvibrational": 73.76730786578054, "residue:FTmat-Rovibrational": 57.689489298548764, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, diff --git a/tests/regression/baselines/benzaldehyde/grouping_each.json b/tests/regression/baselines/benzaldehyde/grouping_each.json index f9aa4551..8a8b842a 100644 --- a/tests/regression/baselines/benzaldehyde/grouping_each.json +++ b/tests/regression/baselines/benzaldehyde/grouping_each.json @@ -3,14 +3,14 @@ "0": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.062499436482478535, - "residue:FTmat-Transvibrational": 16.838570367698324, + "united_atom:Rovibrational": 0.062499436482478445, + "residue:FTmat-Transvibrational": 16.83857036769834, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 31.909265242174982 }, - "total": 48.81033504635579 + "total": 48.8103350463558 }, "1": { "components": { @@ -27,26 +27,26 @@ "2": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.0022147884278620493, + "united_atom:Rovibrational": 0.0022147884278620397, "residue:FTmat-Transvibrational": 17.449372254125855, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 31.909265242174982 }, - "total": 49.3608522847287 + "total": 49.36085228472869 }, "3": { "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.001983835543157824, - "residue:FTmat-Transvibrational": 15.80397693084538, + "residue:FTmat-Transvibrational": 15.803976930845373, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 15.805960766388537 + "total": 15.80596076638853 }, "4": { "components": { @@ -88,30 +88,30 @@ "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.004033941970593011, - "residue:FTmat-Transvibrational": 18.906768821421366, + "residue:FTmat-Transvibrational": 18.906768821421363, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 18.91080276339196 + "total": 18.910802763391956 }, "8": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.020362757918507036, + "united_atom:Rovibrational": 0.020362757918507064, "residue:FTmat-Transvibrational": 16.13204209116967, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 31.909265242174982 }, - "total": 48.06167009126315 + "total": 48.06167009126316 }, "9": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.00023139743934636996, + "united_atom:Rovibrational": 0.0002313974393463703, "residue:FTmat-Transvibrational": 21.42548529236267, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, diff --git a/tests/regression/baselines/benzaldehyde/rad.json b/tests/regression/baselines/benzaldehyde/rad.json index df3c0f93..8e7f85c5 100644 --- a/tests/regression/baselines/benzaldehyde/rad.json +++ b/tests/regression/baselines/benzaldehyde/rad.json @@ -2,9 +2,9 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 24.921822103314035, - "united_atom:Rovibrational": 27.950376507672594, - "residue:FTmat-Transvibrational": 70.97090266225699, + "united_atom:Transvibrational": 24.92182210331405, + "united_atom:Rovibrational": 27.950376507672583, + "residue:FTmat-Transvibrational": 70.97090266225698, "residue:FTmat-Rovibrational": 59.588669973122094, "united_atom:Conformational": 7.522643899702263, "residue:Conformational": 0.0, diff --git a/tests/regression/baselines/benzaldehyde/selection_subset.json b/tests/regression/baselines/benzaldehyde/selection_subset.json index 65e53088..f3647458 100644 --- a/tests/regression/baselines/benzaldehyde/selection_subset.json +++ b/tests/regression/baselines/benzaldehyde/selection_subset.json @@ -3,14 +3,14 @@ "0": { "components": { "united_atom:Transvibrational": 0.06817494136874551, - "united_atom:Rovibrational": 49.686697381523466, - "residue:FTmat-Transvibrational": 85.94814793508023, + "united_atom:Rovibrational": 49.686697381523516, + "residue:FTmat-Transvibrational": 85.94814793508021, "residue:FTmat-Rovibrational": 61.7256510401677, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 20.481571492615355 }, - "total": 217.9102427907555 + "total": 217.91024279075552 } } } diff --git a/tests/regression/baselines/benzene/axes_off.json b/tests/regression/baselines/benzene/axes_off.json index 0bda87a1..b3d13ea7 100644 --- a/tests/regression/baselines/benzene/axes_off.json +++ b/tests/regression/baselines/benzene/axes_off.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.17072733303436669, + "united_atom:Transvibrational": 0.17072733303436652, "united_atom:Rovibrational": 38.707686995757996, - "residue:FTmat-Transvibrational": 78.01138885368493, - "residue:FTmat-Rovibrational": 47.12762732161061, + "residue:FTmat-Transvibrational": 78.01138885368485, + "residue:FTmat-Rovibrational": 47.127627321610596, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 164.0174305040879 + "total": 164.0174305040878 } } } diff --git a/tests/regression/baselines/benzene/combined_forcetorque_off.json b/tests/regression/baselines/benzene/combined_forcetorque_off.json index a7e97064..00069722 100644 --- a/tests/regression/baselines/benzene/combined_forcetorque_off.json +++ b/tests/regression/baselines/benzene/combined_forcetorque_off.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.20056759662549248, - "united_atom:Rovibrational": 40.69581240789943, + "united_atom:Transvibrational": 0.2005675966254925, + "united_atom:Rovibrational": 40.695812407899396, "residue:Transvibrational": 60.612932277845054, "residue:Rovibrational": 52.53948263906845, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 154.04879492143843 + "total": 154.0487949214384 } } } diff --git a/tests/regression/baselines/benzene/default.json b/tests/regression/baselines/benzene/default.json index 43ffe96e..e500bba9 100644 --- a/tests/regression/baselines/benzene/default.json +++ b/tests/regression/baselines/benzene/default.json @@ -2,10 +2,10 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 9.070682016770112, - "united_atom:Rovibrational": 27.534380126250213, - "residue:FTmat-Transvibrational": 72.69407639869898, - "residue:FTmat-Rovibrational": 59.84501427492272, + "united_atom:Transvibrational": 9.070682016770117, + "united_atom:Rovibrational": 27.5343801262502, + "residue:FTmat-Transvibrational": 72.694076398699, + "residue:FTmat-Rovibrational": 59.84501427492273, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 41.58427729275938 diff --git a/tests/regression/baselines/benzene/frame_window.json b/tests/regression/baselines/benzene/frame_window.json index fa1b499d..c9b3c6c8 100644 --- a/tests/regression/baselines/benzene/frame_window.json +++ b/tests/regression/baselines/benzene/frame_window.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 13.02795056227694, - "united_atom:Rovibrational": 34.98492056748487, - "residue:FTmat-Transvibrational": 75.50603474425519, - "residue:FTmat-Rovibrational": 54.88466842760241, + "united_atom:Transvibrational": 13.027950562276953, + "united_atom:Rovibrational": 34.984920567484934, + "residue:FTmat-Transvibrational": 75.50603474425517, + "residue:FTmat-Rovibrational": 54.88466842760242, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 178.40357430161941 + "total": 178.40357430161947 } } } diff --git a/tests/regression/baselines/benzene/grouping_each.json b/tests/regression/baselines/benzene/grouping_each.json index f7141fa1..bb58de19 100644 --- a/tests/regression/baselines/benzene/grouping_each.json +++ b/tests/regression/baselines/benzene/grouping_each.json @@ -4,31 +4,31 @@ "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.001760679467943202, - "residue:FTmat-Transvibrational": 19.145391592336455, + "residue:FTmat-Transvibrational": 19.14539159233645, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 19.147152271804398 + "total": 19.14715227180439 }, "1": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.010093246924291217, - "residue:FTmat-Transvibrational": 15.27551568157708, + "united_atom:Rovibrational": 0.010093246924291187, + "residue:FTmat-Transvibrational": 15.27551568157707, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 15.089233620075317 }, - "total": 30.374842548576687 + "total": 30.37484254857668 }, "2": { "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.07511923174012403, - "residue:FTmat-Transvibrational": 20.327785240055753, + "residue:FTmat-Transvibrational": 20.327785240055757, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, @@ -39,14 +39,14 @@ "3": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.003820932771887749, - "residue:FTmat-Transvibrational": 9.9341414610421, + "united_atom:Rovibrational": 0.003820932771887744, + "residue:FTmat-Transvibrational": 9.934141461042099, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 9.937962393813988 + "total": 9.937962393813986 }, "4": { "components": { @@ -63,62 +63,62 @@ "5": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.0015259047993877776, - "residue:FTmat-Transvibrational": 8.53984813817139, + "united_atom:Rovibrational": 0.001525904799387782, + "residue:FTmat-Transvibrational": 8.539848138171386, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 8.541374042970778 + "total": 8.541374042970775 }, "6": { "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.0034710297151557107, - "residue:FTmat-Transvibrational": 15.469059953009985, + "residue:FTmat-Transvibrational": 15.46905995300999, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 15.472530982725141 + "total": 15.472530982725146 }, "7": { "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.004204931339708978, - "residue:FTmat-Transvibrational": 7.333010865090829, + "residue:FTmat-Transvibrational": 7.333010865090831, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 7.337215796430538 + "total": 7.33721579643054 }, "8": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.0006818502219972316, - "residue:FTmat-Transvibrational": 22.685475655857548, + "united_atom:Rovibrational": 0.0006818502219972305, + "residue:FTmat-Transvibrational": 22.685475655857545, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 22.686157506079546 + "total": 22.686157506079542 }, "9": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.004115086801073575, - "residue:FTmat-Transvibrational": 5.894912294581265, + "united_atom:Rovibrational": 0.004115086801073586, + "residue:FTmat-Transvibrational": 5.894912294581263, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 5.899027381382338 + "total": 5.899027381382337 } } } diff --git a/tests/regression/baselines/benzene/rad.json b/tests/regression/baselines/benzene/rad.json index 4e344234..3e9829f6 100644 --- a/tests/regression/baselines/benzene/rad.json +++ b/tests/regression/baselines/benzene/rad.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 9.070682016770112, - "united_atom:Rovibrational": 27.534380126250213, - "residue:FTmat-Transvibrational": 72.69407639869898, - "residue:FTmat-Rovibrational": 59.84501427492272, + "united_atom:Transvibrational": 9.070682016770117, + "united_atom:Rovibrational": 27.5343801262502, + "residue:FTmat-Transvibrational": 72.694076398699, + "residue:FTmat-Rovibrational": 59.84501427492273, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 12.386543820026672 }, - "total": 181.5306966366687 + "total": 181.53069663666872 } } } diff --git a/tests/regression/baselines/benzene/selection_subset.json b/tests/regression/baselines/benzene/selection_subset.json index 305235a8..fa56b85d 100644 --- a/tests/regression/baselines/benzene/selection_subset.json +++ b/tests/regression/baselines/benzene/selection_subset.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.20056759662549248, - "united_atom:Rovibrational": 40.69581240789943, - "residue:FTmat-Transvibrational": 76.91293922710581, - "residue:FTmat-Rovibrational": 46.20671256917539, + "united_atom:Transvibrational": 0.2005675966254925, + "united_atom:Rovibrational": 40.695812407899396, + "residue:FTmat-Transvibrational": 76.91293922710578, + "residue:FTmat-Rovibrational": 46.20671256917538, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 164.0160318008061 + "total": 164.01603180080605 } } } diff --git a/tests/regression/baselines/cyclohexane/axes_off.json b/tests/regression/baselines/cyclohexane/axes_off.json index 4d7e406c..ca81923b 100644 --- a/tests/regression/baselines/cyclohexane/axes_off.json +++ b/tests/regression/baselines/cyclohexane/axes_off.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.8145817540775688, - "united_atom:Rovibrational": 20.920529818990932, - "residue:FTmat-Transvibrational": 82.12187395021834, + "united_atom:Transvibrational": 0.8145817540775686, + "united_atom:Rovibrational": 20.92052981899091, + "residue:FTmat-Transvibrational": 82.1218739502184, "residue:FTmat-Rovibrational": 62.175794643302766, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 166.03278016658962 + "total": 166.03278016658965 } } } diff --git a/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json b/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json index 118fca7a..34e098fd 100644 --- a/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json +++ b/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.8699366681675057, - "united_atom:Rovibrational": 24.234154676578637, - 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"total": 242.04562335994922 + "total": 242.04562335994916 } } } diff --git a/tests/regression/baselines/cyclohexane/frame_window.json b/tests/regression/baselines/cyclohexane/frame_window.json index ac78ac21..2a33338e 100644 --- a/tests/regression/baselines/cyclohexane/frame_window.json +++ b/tests/regression/baselines/cyclohexane/frame_window.json @@ -2,15 +2,15 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 20.97191731367765, - "united_atom:Rovibrational": 73.96792995794401, - "residue:FTmat-Transvibrational": 77.10544540698241, + "united_atom:Transvibrational": 20.971917313677643, + "united_atom:Rovibrational": 73.96792995794398, + "residue:FTmat-Transvibrational": 77.10544540698238, "residue:FTmat-Rovibrational": 62.95050298578673, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 234.9957956643908 + "total": 234.99579566439076 } } } diff --git a/tests/regression/baselines/cyclohexane/grouping_each.json b/tests/regression/baselines/cyclohexane/grouping_each.json index 7be58aa8..013f35b2 100644 --- a/tests/regression/baselines/cyclohexane/grouping_each.json +++ b/tests/regression/baselines/cyclohexane/grouping_each.json @@ -4,18 +4,18 @@ "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.0010533914066148877, - "residue:FTmat-Transvibrational": 13.254094261168165, + "residue:FTmat-Transvibrational": 13.254094261168147, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 13.25514765257478 + "total": 13.255147652574761 }, "1": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.006057157987386287, + "united_atom:Rovibrational": 0.006057157987386296, "residue:FTmat-Transvibrational": 15.132575979975476, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, @@ -27,19 +27,19 @@ "2": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.00010095873425357108, - "residue:FTmat-Transvibrational": 19.6588536412091, + "united_atom:Rovibrational": 0.00010095873425357139, + "residue:FTmat-Transvibrational": 19.658853641209102, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 19.658954599943353 + "total": 19.658954599943357 }, "3": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.0037293322355179833, + "united_atom:Rovibrational": 0.0037293322355179885, "residue:FTmat-Transvibrational": 11.234013572018538, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, @@ -51,55 +51,55 @@ "4": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.0007550734967943642, - "residue:FTmat-Transvibrational": 18.703726335572917, + "united_atom:Rovibrational": 0.0007550734967943665, + "residue:FTmat-Transvibrational": 18.70372633557293, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 18.70448140906971 + "total": 18.704481409069725 }, "5": { "components": { "united_atom:Transvibrational": 0.0, "united_atom:Rovibrational": 0.02179378230989012, - "residue:FTmat-Transvibrational": 11.909227365464744, + "residue:FTmat-Transvibrational": 11.909227365464751, "residue:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - 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"total": 9.0722970051212 + "total": 9.072297005121204 }, "2": { "components": { - "united_atom:Transvibrational": 15.794973479687597, + "united_atom:Transvibrational": 15.794973479687608, "united_atom:Rovibrational": 4.606072530590255, "united_atom:Conformational": 0.0, "united_atom:Orientational": 0.0 }, - "total": 20.401046010277852 + "total": 20.401046010277863 }, "3": { "components": { - "united_atom:Transvibrational": 9.462487265119448, - "united_atom:Rovibrational": 1.6509513986984767, + "united_atom:Transvibrational": 9.462487265119444, + "united_atom:Rovibrational": 1.6509513986984763, "united_atom:Conformational": 0.0, "united_atom:Orientational": 0.0 }, - "total": 11.113438663817924 + "total": 11.11343866381792 }, "4": { "components": { - "united_atom:Transvibrational": 16.254161245740683, - "united_atom:Rovibrational": 1.3675973741107645, + "united_atom:Transvibrational": 16.254161245740693, + "united_atom:Rovibrational": 1.3675973741107648, "united_atom:Conformational": 0.0, "united_atom:Orientational": 0.0 }, - "total": 17.621758619851448 + "total": 17.62175861985146 }, "5": { "components": { @@ -74,21 +74,21 @@ }, "8": { "components": { - "united_atom:Transvibrational": 16.59775917192458, - "united_atom:Rovibrational": 1.6190289365617598, + "united_atom:Transvibrational": 16.597759171924586, + "united_atom:Rovibrational": 1.6190289365617612, "united_atom:Conformational": 0.0, "united_atom:Orientational": 0.0 }, - "total": 18.21678810848634 + "total": 18.216788108486348 }, "9": { "components": { "united_atom:Transvibrational": 13.731375187064533, - "united_atom:Rovibrational": 5.650620990305761, + "united_atom:Rovibrational": 5.650620990305764, "united_atom:Conformational": 0.0, "united_atom:Orientational": 0.0 }, - "total": 19.381996177370294 + "total": 19.381996177370297 } } } diff --git a/tests/regression/baselines/water/rad.json b/tests/regression/baselines/water/rad.json index c0f96bc3..0a914b98 100644 --- a/tests/regression/baselines/water/rad.json +++ b/tests/regression/baselines/water/rad.json @@ -2,12 +2,12 @@ "groups": { "0": { "components": { - "united_atom:Transvibrational": 79.1931184196587, + "united_atom:Transvibrational": 79.19311841965869, "united_atom:Rovibrational": 50.750640399631905, "united_atom:Conformational": 0.0, "united_atom:Orientational": 22.760377489372107 }, - "total": 152.70413630866273 + "total": 152.7041363086627 } } } diff --git a/tests/unit/CodeEntropy/levels/dihedrals/test_conformational_state_builder.py b/tests/unit/CodeEntropy/levels/dihedrals/test_conformational_state_builder.py index 1ac72cc5..f413a620 100644 --- a/tests/unit/CodeEntropy/levels/dihedrals/test_conformational_state_builder.py +++ b/tests/unit/CodeEntropy/levels/dihedrals/test_conformational_state_builder.py @@ -120,9 +120,9 @@ def test_build_conformational_states_with_progress_handles_no_groups(): ) assert states_ua == {} - assert states_res == [] + assert states_res == {} assert flex_ua == {} - assert flex_res == [] + assert flex_res == {} progress.add_task.assert_called_once() progress.update.assert_called_once_with(123, title="No groups") progress.advance.assert_called_once_with(123) @@ -143,9 +143,9 @@ def test_build_conformational_states_with_progress_skips_empty_molecule_group(): ) assert states_ua == {} - assert states_res == [[]] + assert states_res == {} assert flex_ua == {} - assert flex_res == [] + assert flex_res == {} progress.update.assert_called_with(5, title="Group 0 (empty)") progress.advance.assert_called_with(5) @@ -179,9 +179,9 @@ def test_chunked_serial_group_flow_calls_domain_phases_in_order(): ) assert states_ua == {(0, 0): ["0"]} - assert states_res == [[], []] + assert states_res == {0: []} assert flexible_ua == {(0, 0): 0} - assert flexible_res == [0] + assert flexible_res == {0: 0} builder._discover_group_dihedral_topology.assert_called_once_with( data_container="universe", group_id=0, diff --git a/tests/unit/CodeEntropy/levels/dihedrals/test_state_assignment.py b/tests/unit/CodeEntropy/levels/dihedrals/test_state_assignment.py index 4f7b90af..6ae22a57 100644 --- a/tests/unit/CodeEntropy/levels/dihedrals/test_state_assignment.py +++ b/tests/unit/CodeEntropy/levels/dihedrals/test_state_assignment.py @@ -174,9 +174,9 @@ def test_reduce_state_partials_preserves_molecule_then_chunk_order_and_max_flex( def test_merge_group_state_data_extends_existing_ua_states(): states_ua = {(0, 0): ["0"]} - states_res = [] + states_res = {} flexible_ua = {(0, 0): 1} - flexible_res = [] + flexible_res = {} state_data = ConformationStateData( state_res=["1"], flex_res=0, @@ -185,6 +185,7 @@ def test_merge_group_state_data_extends_existing_ua_states(): ) _StateAssigner._merge_group_state_data( + group_id=3, state_data=state_data, states_ua=states_ua, states_res=states_res, @@ -196,5 +197,5 @@ def test_merge_group_state_data_extends_existing_ua_states(): assert states_ua[(0, 1)] == ["2"] assert flexible_ua[(0, 0)] == 2 assert flexible_ua[(0, 1)] == 0 - assert states_res == [["1"]] - assert flexible_res == [0] + assert states_res == {3: ["1"]} + assert flexible_res == {3: 0}