From e39471f304f51e62417352adcfb7fc82e56c3adb Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Fri, 14 Aug 2026 11:25:10 +0100 Subject: [PATCH] test(regression): add regression baselines for melting z-dna and cruciform --- tests/conftest.py | 64 +- tests/reference/v1.0.0/README.md | 114 +- tests/reference/v1.0.0/cruciform.txt | 4386 ++++++++++++++++++++++++++ tests/reference/v1.0.0/melting.txt | 4386 ++++++++++++++++++++++++++ tests/reference/v1.0.0/z-dna.txt | 4385 +++++++++++++++++++++++++ tests/test_cli.py | 80 +- tests/test_regression.py | 340 +- 7 files changed, 13672 insertions(+), 83 deletions(-) create mode 100644 tests/reference/v1.0.0/cruciform.txt create mode 100644 tests/reference/v1.0.0/melting.txt create mode 100644 tests/reference/v1.0.0/z-dna.txt diff --git a/tests/conftest.py b/tests/conftest.py index 19fdd9f..ad3c98f 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -11,11 +11,19 @@ REPOSITORY_ROOT = Path(__file__).resolve().parents[1] +SIST_TRANSITIONS = ( + pytest.param(("melting", "M"), id="melting"), + pytest.param(("z-dna", "Z"), id="z-dna"), + pytest.param(("cruciform", "C"), id="cruciform"), +) + @dataclass(frozen=True) -class CompetitionRun: - """Result of running the SIST competition example.""" +class SistRun: + """Result of running a SIST calculation.""" + name: str + algorithm: str process: subprocess.CompletedProcess[str] output_path: Path @@ -64,7 +72,7 @@ def built_sist(tmp_path_factory: pytest.TempPathFactory) -> Path: Copy and build SIST in a temporary directory. This ensures the tests use executables built from the maintained source - without overwriting the inherited binaries in the repository. + without modifying the repository working tree. """ build_root = tmp_path_factory.mktemp("sist-build") @@ -113,9 +121,13 @@ def built_sist(tmp_path_factory: pytest.TempPathFactory) -> Path: return working_copy -@pytest.fixture(scope="session") -def competition_run(built_sist: Path) -> CompetitionRun: - """Run the documented competition example once.""" +def run_sist_calculation( + built_sist: Path, + *, + name: str, + algorithm: str, +) -> SistRun: + """Run one SIST calculation using the regression test sequence.""" source_input = built_sist / "tests" / "data" / "pbr322.toy.fa" runtime_input = built_sist / "pbr322.toy.fa" @@ -123,9 +135,9 @@ def competition_run(built_sist: Path) -> CompetitionRun: shutil.copy2(source_input, runtime_input) output_directory = built_sist / "test-results" - output_directory.mkdir() + output_directory.mkdir(exist_ok=True) - output_path = output_directory / "competition.txt" + output_path = output_directory / f"{name}.txt" result = run_command( [ @@ -134,7 +146,7 @@ def competition_run(built_sist: Path) -> CompetitionRun: "-f", runtime_input.name, "-a", - "A", + algorithm, "-o", str(output_path.relative_to(built_sist)), "-b", @@ -144,7 +156,39 @@ def competition_run(built_sist: Path) -> CompetitionRun: cwd=built_sist, ) - return CompetitionRun( + return SistRun( + name=name, + algorithm=algorithm, process=result, output_path=output_path, ) + + +@pytest.fixture(scope="session") +def competition_run(built_sist: Path) -> SistRun: + """Run the SIST competition calculation once.""" + + return run_sist_calculation( + built_sist, + name="competition", + algorithm="A", + ) + + +@pytest.fixture( + scope="session", + params=SIST_TRANSITIONS, +) +def transition_run( + request: pytest.FixtureRequest, + built_sist: Path, +) -> SistRun: + """Run each supported individual SIST transition calculation once.""" + + name, algorithm = request.param + + return run_sist_calculation( + built_sist, + name=name, + algorithm=algorithm, + ) diff --git a/tests/reference/v1.0.0/README.md b/tests/reference/v1.0.0/README.md index 8282395..c8b7011 100644 --- a/tests/reference/v1.0.0/README.md +++ b/tests/reference/v1.0.0/README.md @@ -1,34 +1,106 @@ -# SIST 1.0.0 competition reference +# SIST 1.0.0 scientific regression references -This directory contains reference output for the SIST competition calculation. +This directory contains the reference outputs used to protect the established scientific behaviour of SIST for the 1.0.0 release. + +The regression suite covers the individual melting, Z-DNA, and cruciform calculations as well as the competition calculation. ## Baseline -* Commit: `dab84fd57f81c3bbb1bb26bd7d4a2fa9674d8a2d` -* Input: `tests/data/pbr322.toy.fa` -* Algorithm: competition (`A`) +All maintained reference calculations use: + +- Input: `tests/data/pbr322.toy.fa` +- Melting algorithm: M +- Z-DNA algorithm: Z +- Cruciform algorithm: C +- Competition algorithm: A + +The reference outputs were generated from executables rebuilt from the maintained SIST source. + +Repeated calculations produced identical deterministic output. The Run time value is excluded from regression comparison because it varies between executions. + +## Commands + +### Melting + + perl master.pl \ + -f pbr322.toy.fa \ + -a M \ + -o melting.txt \ + -b \ + -p \ + -r + +### Z-DNA + + perl master.pl \ + -f pbr322.toy.fa \ + -a Z \ + -o z-dna.txt \ + -b \ + -p \ + -r + +### Cruciform + + perl master.pl \ + -f pbr322.toy.fa \ + -a C \ + -o cruciform.txt \ + -b \ + -p \ + -r -## Command +### Competition -```bash -perl master.pl \ - -f pbr322.toy.fa \ - -a A \ - -o pbr322.toy.compete.txt \ - -b \ - -p \ - -r -``` + perl master.pl \ + -f pbr322.toy.fa \ + -a A \ + -o competition.txt \ + -b \ + -p \ + -r ## Files -* `competition.rebuilt.txt` - output produced from executables rebuilt from the maintained source. This is the regression-test reference. -* `competition.inherited.txt` - output produced by the executable originally included in the repository. This is retained for historical comparison. +- melting.txt - maintained reference output for the melting calculation. +- z-dna.txt - maintained reference output for the Z-DNA calculation. +- cruciform.txt - maintained reference output for the cruciform calculation. +- competition.rebuilt.txt - maintained reference output for the competition calculation. +- competition.inherited.txt - output produced by the competition executable originally included in the repository. This is retained for historical provenance and is not the maintained regression reference. + +## Scientific regression comparison + +The regression suite compares deterministic scientific output against these references with zero relative and absolute tolerance. + +For individual transition calculations, the comparison includes: + +- Reported deterministic scientific metrics. +- Every sequence position. +- The base reported at every position. +- P(x) at every position. +- G(x) where it is produced by the calculation. + +For the competition calculation, the comparison includes: + +- Reported deterministic scientific metrics. +- Every sequence position. +- The base reported at every position. +- P_melt, P_Z, and P_cruciform at every position. + +The structure of the scientific profile output is also checked so that unexpected changes to the reported columns cause the regression tests to fail. + +The variable Run time line is deliberately ignored because execution time is not scientific output. + +## Historical competition output + +The maintained competition output and the inherited executable output matched exactly for all values common to both, excluding the variable Run time line. + +The inherited executable additionally prints 24 derived probability fields that are not printed by the rebuilt maintained executable. These historical fields are retained for provenance but are not part of the SIST 1.0.0 regression contract. -All values common to both executables matched exactly, excluding the variable `Run time` line. +## Updating references -The inherited executable also prints 24 additional derived probability fields that are not printed by the rebuilt executable. These are being investigated separately and are not part of the initial regression comparison. +Reference outputs must not be updated solely to make a failing regression test pass. -## Regression comparison +Any numerical difference from these baselines should be investigated and understood before a reference is changed. -The test compares the deterministic calculation results and ignores the `Run time` line. +Intentional scientific changes should document why the established SIST 1.0.0 behaviour has changed. \ No newline at end of file diff --git a/tests/reference/v1.0.0/cruciform.txt b/tests/reference/v1.0.0/cruciform.txt new file mode 100644 index 0000000..5e11569 --- /dev/null +++ b/tests/reference/v1.0.0/cruciform.txt @@ -0,0 +1,4386 @@ +DNA sequence file: pbr322.toy.fa +Sequence Length = 4361 +Transition: Cruciform +Molecule type: linear DNA +Stress Level = -0.06 +linking difference = -25.4481 TURNS +Threshold = 12 kcal/mol +Temperature = 310 K +Salt Concentration = 0.01 M +C = 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4908539 +Number of three-run states = 2.87355e+06 +Number of four-run states = 0 +Total number of states = 7792742 +Total Partition Function = 2.22693e-60 +Scaling factor 300 +Average number of runs = 1.94048 +Transition Probability = 1 +Number of melted bases = 79.5644 +Run time = 2 sec +Position Base P(x) G(x) +1 T 2.43959e-07 11.0566 +2 T 3.29886e-07 11.0751 +3 C 3.55481e-07 11.0848 +4 T 5.16757e-07 11.0342 +5 C 5.86089e-07 11.0389 +6 A 8.86131e-07 10.9255 +7 T 1.02893e-06 10.9173 +8 G 1.07393e-06 10.9163 +9 T 1.36024e-06 10.8684 +10 T 1.48847e-06 10.8639 +11 T 1.50871e-06 10.8613 +12 G 1.42045e-06 10.8572 +13 A 1.52383e-06 10.8473 +14 C 1.51762e-06 10.8476 +15 A 1.7429e-06 10.8049 +16 G 1.81984e-06 10.7965 +17 C 2.25425e-06 10.7032 +18 T 3.7796e-06 10.3661 +19 T 4.60102e-06 10.3233 +20 A 5.01605e-06 10.3236 +21 T 5.17196e-06 10.324 +22 C 5.11292e-06 10.3113 +23 A 5.51615e-06 10.3133 +24 T 5.65741e-06 10.3153 +25 C 5.57127e-06 10.309 +26 G 5.95816e-06 10.3086 +27 A 7.47261e-06 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5.88831e-08 11.4166 +3672 T 6.43122e-08 11.4141 +3673 C 4.69278e-08 11.3799 +3674 A 6.09075e-08 11.4209 +3675 A 5.23269e-08 11.4243 +3676 G 1.44531e-08 11.6403 +3677 G 7.77065e-09 11.8258 +3678 C 1.12722e-08 11.7232 +3679 G 3.10461e-08 11.399 +3680 A 1.03758e-07 11.0563 +3681 G 1.29419e-07 11.0488 +3682 T 2.52902e-07 11.0041 +3683 T 2.99549e-07 11.0191 +3684 A 2.99108e-07 11.0066 +3685 C 2.5164e-07 10.9448 +3686 A 2.73774e-07 10.9783 +3687 T 2.56112e-07 10.971 +3688 G 1.86676e-07 10.9409 +3689 A 1.85802e-07 10.9689 +3690 T 1.4579e-07 10.9661 +3691 C 4.12067e-08 11.2791 +3692 C 1.31993e-08 11.6492 +3693 C 7.86704e-09 11.8279 +3694 C 1.69783e-08 11.5431 +3695 C 5.69723e-08 11.1523 +3696 A 2.0147e-07 10.7967 +3697 T 2.63128e-07 10.799 +3698 G 2.75312e-07 10.7797 +3699 T 3.75376e-07 10.7626 +3700 T 4.09627e-07 10.7621 +3701 G 3.96082e-07 10.7294 +3702 T 4.54269e-07 10.7287 +3703 G 4.60981e-07 10.7175 +3704 C 5.58118e-07 10.7247 +3705 A 1.01917e-06 10.7597 +3706 A 1.23535e-06 10.805 +3707 A 1.31457e-06 10.8266 +3708 A 1.29831e-06 10.8228 +3709 A 1.17679e-06 10.7959 +3710 A 8.85012e-07 10.7604 +3711 G 2.77452e-07 10.9792 +3712 C 1.29081e-07 11.2242 +3713 G 8.97123e-08 11.3081 +3714 G 8.64112e-08 11.3078 +3715 T 1.30103e-07 11.3351 +3716 T 1.36567e-07 11.3442 +3717 A 1.09975e-07 11.3344 +3718 G 3.35229e-08 11.5203 +3719 C 1.8748e-08 11.6147 +3720 T 2.13179e-08 11.6142 +3721 C 8.45217e-09 11.725 +3722 C 8.52154e-09 11.687 +3723 T 2.42204e-08 11.5965 +3724 T 2.31197e-08 11.5871 +3725 C 3.68522e-09 11.696 +3726 G 9.08872e-10 11.8492 +3727 G 1.03905e-09 11.8052 +3728 T 5.67862e-09 11.6858 +3729 C 1.08509e-09 11.753 +3730 C 1.08509e-09 11.753 +3731 T 5.98121e-09 11.705 +3732 C 1.39095e-09 11.8764 +3733 C 2.11766e-09 11.9244 +3734 G 1.02814e-08 11.6847 +3735 A 5.19441e-08 11.4422 +3736 T 6.29478e-08 11.4496 +3737 C 5.11969e-08 11.4349 +3738 G 6.80614e-08 11.4043 +3739 T 1.43971e-07 11.2117 +3740 T 1.70296e-07 11.1996 +3741 G 1.62551e-07 11.1744 +3742 T 2.04497e-07 11.139 +3743 C 2.09298e-07 11.1243 +3744 A 2.71057e-07 11.064 +3745 G 2.86149e-07 11.0477 +3746 A 3.8526e-07 10.9982 +3747 A 4.17381e-07 10.9914 +3748 G 4.01769e-07 10.967 +3749 T 4.73029e-07 10.9939 +3750 A 4.83601e-07 10.9979 +3751 A 4.39624e-07 10.9766 +3752 G 3.13535e-07 10.9469 +3753 T 2.98691e-07 10.9469 +3754 T 2.28415e-07 10.9272 +3755 G 6.07663e-08 11.2293 +3756 G 1.47238e-08 11.5445 +3757 C 2.74656e-09 11.8109 +3758 C 1.00554e-09 11.9684 +3759 G 5.4727e-09 11.7447 +3760 C 2.66679e-08 11.4496 +3761 A 1.06639e-07 11.1228 +3762 G 1.36475e-07 11.1303 +3763 T 2.63193e-07 11.0164 +3764 G 3.13544e-07 11.0235 +3765 T 5.417e-07 10.973 +3766 T 6.38779e-07 10.9903 +3767 A 6.59742e-07 10.995 +3768 T 6.16664e-07 10.9773 +3769 C 4.84034e-07 10.9443 +3770 A 4.76075e-07 10.9483 +3771 C 4.12182e-07 10.9532 +3772 T 4.21518e-07 10.9604 +3773 C 3.84215e-07 10.9631 +3774 A 4.13639e-07 10.975 +3775 T 3.95262e-07 10.9724 +3776 G 3.19158e-07 10.9771 +3777 G 3.17318e-07 10.9746 +3778 T 4.18759e-07 11.0408 +3779 T 4.46977e-07 11.0642 +3780 A 4.19086e-07 11.0581 +3781 T 3.19407e-07 11.0443 +3782 G 9.37471e-08 11.3607 +3783 G 3.90195e-08 11.661 +3784 C 3.15832e-08 11.7421 +3785 A 5.91675e-08 11.5495 +3786 G 5.86147e-08 11.527 +3787 C 1.03248e-07 11.3492 +3788 A 2.64461e-07 10.9544 +3789 C 3.36708e-07 10.9417 +3790 T 5.9275e-07 10.747 +3791 G 7.11368e-07 10.7422 +3792 C 1.12065e-06 10.5948 +3793 A 2.54714e-06 10.3032 +3794 T 3.26046e-06 10.315 +3795 A 3.59411e-06 10.3403 +3796 A 3.71222e-06 10.351 +3797 T 3.67545e-06 10.3398 +3798 T 3.4661e-06 10.3015 +3799 C 2.98209e-06 10.2274 +3800 T 2.91235e-06 10.22 +3801 C 2.6846e-06 10.1975 +3802 T 2.69239e-06 10.213 +3803 T 2.57465e-06 10.2101 +3804 A 2.27396e-06 10.2113 +3805 C 1.64357e-06 10.3096 +3806 T 1.45923e-06 10.3161 +3807 G 1.06839e-06 10.4206 +3808 T 9.55539e-07 10.4224 +3809 C 7.06855e-07 10.4899 +3810 A 6.47475e-07 10.4932 +3811 T 4.94871e-07 10.5097 +3812 G 1.83211e-07 10.9883 +3813 C 9.07845e-08 11.2941 +3814 C 7.16385e-08 11.3874 +3815 A 1.02098e-07 11.4031 +3816 T 9.73085e-08 11.4295 +3817 C 5.65894e-08 11.5613 +3818 C 6.26575e-08 11.5307 +3819 G 1.18219e-07 11.3033 +3820 T 3.30253e-07 10.9645 +3821 A 4.22006e-07 10.9648 +3822 A 4.45457e-07 10.963 +3823 G 4.14129e-07 10.9263 +3824 A 4.697e-07 10.9443 +3825 T 4.70921e-07 10.9443 +3826 G 4.17346e-07 10.9219 +3827 C 4.37363e-07 10.9324 +3828 T 5.89938e-07 10.9749 +3829 T 6.44176e-07 10.9996 +3830 T 6.33725e-07 11.002 +3831 T 5.5327e-07 10.993 +3832 C 3.56901e-07 11.0453 +3833 T 3.16871e-07 11.0547 +3834 G 2.07481e-07 11.1579 +3835 T 1.85203e-07 11.175 +3836 G 1.15266e-07 11.3014 +3837 A 1.0316e-07 11.3201 +3838 C 5.62739e-08 11.4666 +3839 T 5.11004e-08 11.496 +3840 G 1.9512e-08 11.7793 +3841 G 1.67889e-08 11.8433 +3842 T 4.00956e-08 11.6592 +3843 G 3.97149e-08 11.6605 +3844 A 7.81552e-08 11.5472 +3845 G 8.49672e-08 11.5472 +3846 T 1.54294e-07 11.4478 +3847 A 1.7575e-07 11.4499 +3848 C 1.60988e-07 11.4559 +3849 T 2.04987e-07 11.4245 +3850 C 2.0852e-07 11.4276 +3851 A 2.8999e-07 11.3468 +3852 A 3.14269e-07 11.3381 +3853 C 2.91438e-07 11.343 +3854 C 3.42822e-07 11.2945 +3855 A 5.50789e-07 11.0525 +3856 A 6.43176e-07 11.0186 +3857 G 6.61681e-07 11.0041 +3858 T 8.20074e-07 10.9352 +3859 C 8.79201e-07 10.921 +3860 A 1.14516e-06 10.827 +3861 T 1.25979e-06 10.8129 +3862 T 1.27793e-06 10.8024 +3863 C 1.20417e-06 10.7774 +3864 T 1.26886e-06 10.7683 +3865 G 1.25044e-06 10.7564 +3866 A 1.36794e-06 10.7417 +3867 G 1.38868e-06 10.7336 +3868 A 1.61065e-06 10.7325 +3869 A 1.68883e-06 10.7371 +3870 T 1.66698e-06 10.729 +3871 A 1.53386e-06 10.7065 +3872 G 1.22024e-06 10.6876 +3873 T 1.15862e-06 10.6718 +3874 G 9.84976e-07 10.6485 +3875 T 9.77009e-07 10.6534 +3876 A 8.81971e-07 10.6302 +3877 T 6.53719e-07 10.6052 +3878 G 1.84329e-07 10.9901 +3879 C 4.7696e-08 11.359 +3880 G 1.01008e-08 11.6741 +3881 G 1.53799e-09 11.9332 +3882 C 2.22655e-10 11.928 +3883 G 6.65733e-10 11.7389 +3884 A 5.21287e-09 11.6784 +3885 C 8.70419e-10 11.7974 +3886 C 7.14137e-10 11.918 +3887 G 2.91743e-09 11.7255 +3888 A 1.58726e-08 11.5573 +3889 G 1.4431e-08 11.5417 +3890 T 3.32028e-08 11.5373 +3891 T 3.26896e-08 11.5427 +3892 G 1.26388e-08 11.6169 +3893 C 1.12528e-08 11.6319 +3894 T 2.12928e-08 11.5612 +3895 C 1.70928e-08 11.5332 +3896 T 3.19002e-08 11.5334 +3897 T 2.88817e-08 11.5254 +3898 G 4.8585e-09 11.652 +3899 C 8.35699e-10 11.8406 +3900 C 1.80421e-10 11.9463 +3901 C 1.15311e-10 11.896 +3902 G 1.15311e-10 11.896 +3903 G 1.43227e-10 11.9428 +3904 C 6.13912e-10 11.9038 +3905 G 3.78067e-09 11.6847 +3906 T 2.08638e-08 11.501 +3907 C 2.12169e-08 11.4899 +3908 A 4.74201e-08 11.4666 +3909 A 5.00889e-08 11.4696 +3910 C 3.1277e-08 11.4607 +3911 A 3.70238e-08 11.4697 +3912 C 2.55373e-08 11.4893 +3913 G 3.02641e-08 11.4339 +3914 G 5.50749e-08 11.2063 +3915 G 1.49848e-07 10.9208 +3916 A 5.87139e-07 10.8285 +3917 T 7.94789e-07 10.8778 +3918 A 8.76682e-07 10.9052 +3919 A 8.76184e-07 10.9046 +3920 T 7.92512e-07 10.8753 +3921 A 5.80485e-07 10.8197 +3922 C 1.33282e-07 10.8636 +3923 C 3.60323e-08 11.0965 +3924 G 1.0619e-08 11.4464 +3925 C 4.83243e-09 11.7831 +3926 G 1.04504e-08 11.5988 +3927 C 4.24215e-08 11.2412 +3928 C 1.64467e-07 10.8619 +3929 A 5.80536e-07 10.4266 +3930 C 7.92694e-07 10.4453 +3931 A 1.51794e-06 10.2595 +3932 T 1.89162e-06 10.2715 +3933 A 2.06509e-06 10.2911 +3934 G 2.108e-06 10.2907 +3935 C 2.41833e-06 10.301 +3936 A 3.4495e-06 10.1909 +3937 G 3.97437e-06 10.1952 +3938 A 5.76161e-06 10.096 +3939 A 6.67968e-06 10.1064 +3940 C 7.12116e-06 10.1254 +3941 T 8.86754e-06 10.1494 +3942 T 9.75549e-06 10.1829 +3943 T 1.01607e-05 10.205 +3944 A 1.02604e-05 10.2126 +3945 A 1.00946e-05 10.2066 +3946 A 9.58007e-06 10.1908 +3947 A 8.47401e-06 10.1804 +3948 G 6.2809e-06 10.2517 +3949 T 5.68749e-06 10.2658 +3950 G 4.47461e-06 10.3804 +3951 C 4.12883e-06 10.3993 +3952 T 4.12507e-06 10.4027 +3953 C 3.93609e-06 10.4089 +3954 A 4.04772e-06 10.4144 +3955 T 3.9814e-06 10.4163 +3956 C 3.71757e-06 10.4241 +3957 A 3.76944e-06 10.4318 +3958 T 3.65278e-06 10.4336 +3959 T 3.32878e-06 10.4452 +3960 G 2.67163e-06 10.5284 +3961 G 2.50788e-06 10.531 +3962 A 2.60134e-06 10.55 +3963 A 2.55356e-06 10.5539 +3964 A 2.35649e-06 10.5529 +3965 A 1.93701e-06 10.5811 +3966 C 1.13448e-06 10.8462 +3967 G 9.12607e-07 10.8935 +3968 T 8.82088e-07 10.8923 +3969 T 7.67158e-07 10.8899 +3970 C 5.22788e-07 10.9554 +3971 T 4.74133e-07 10.9425 +3972 T 3.46188e-07 10.926 +3973 C 8.46451e-08 11.3075 +3974 G 1.67493e-08 11.6334 +3975 G 2.25915e-09 11.9153 +3976 G 4.65316e-10 12 +3977 G 2.95121e-09 11.8198 +3978 C 1.54074e-08 11.5479 +3979 G 6.62407e-08 11.2667 +3980 A 2.79521e-07 11.0511 +3981 A 3.71242e-07 11.0823 +3982 A 3.95468e-07 11.0951 +3983 A 3.67963e-07 11.0777 +3984 C 2.73757e-07 11.0304 +3985 T 2.73734e-07 11.0455 +3986 C 2.3254e-07 11.0556 +3987 T 2.44991e-07 11.077 +3988 C 2.2162e-07 11.0922 +3989 A 2.49013e-07 11.1123 +3990 A 2.38051e-07 11.1201 +3991 G 1.82245e-07 11.1536 +3992 G 1.80109e-07 11.1488 +3993 A 2.33728e-07 11.1414 +3994 T 2.4224e-07 11.137 +3995 C 2.12107e-07 11.1109 +3996 T 2.46959e-07 11.149 +3997 T 2.39035e-07 11.1486 +3998 A 1.8313e-07 11.1288 +3999 C 4.49842e-08 11.3875 +4000 C 1.20727e-08 11.7056 +4001 G 5.0795e-09 11.9151 +4002 C 8.27915e-09 11.771 +4003 T 3.11931e-08 11.5225 +4004 G 3.32334e-08 11.5113 +4005 T 6.87397e-08 11.4584 +4006 T 7.46168e-08 11.4607 +4007 G 5.59556e-08 11.45 +4008 A 6.79808e-08 11.464 +4009 G 5.81081e-08 11.4762 +4010 A 7.94453e-08 11.4885 +4011 T 7.50414e-08 11.5032 +4012 C 4.15062e-08 11.6287 +4013 C 3.94971e-08 11.6397 +4014 A 6.18427e-08 11.5257 +4015 G 6.07363e-08 11.5057 +4016 T 9.52826e-08 11.4224 +4017 T 9.94523e-08 11.4059 +4018 C 7.52335e-08 11.3771 +4019 G 8.3422e-08 11.3434 +4020 A 1.40516e-07 11.2597 +4021 T 1.55683e-07 11.2481 +4022 G 1.39203e-07 11.2103 +4023 T 1.78284e-07 11.2495 +4024 A 1.78939e-07 11.2534 +4025 A 1.40158e-07 11.2341 +4026 C 3.51548e-08 11.4372 +4027 C 1.21172e-08 11.6761 +4028 C 7.63438e-09 11.7507 +4029 A 1.29535e-08 11.6861 +4030 C 5.86942e-09 11.7118 +4031 T 9.61833e-09 11.68 +4032 C 1.92685e-09 11.8023 +4033 G 1.48306e-09 11.8039 +4034 T 6.10453e-09 11.6952 +4035 G 1.17995e-09 11.7772 +4036 C 1.51718e-09 11.8251 +4037 A 1.07548e-08 11.7287 +4038 C 7.79136e-09 11.8034 +4039 C 1.87712e-08 11.6692 +4040 C 6.79147e-08 11.3087 +4041 A 2.53455e-07 10.8982 +4042 A 3.40555e-07 10.9005 +4043 C 3.67868e-07 10.8985 +4044 T 5.23136e-07 10.8307 +4045 G 5.89977e-07 10.8268 +4046 A 8.58374e-07 10.7063 +4047 T 9.84118e-07 10.6949 +4048 C 1.0199e-06 10.688 +4049 T 1.23901e-06 10.6439 +4050 T 1.32968e-06 10.6379 +4051 C 1.32943e-06 10.6265 +4052 A 1.48998e-06 10.6032 +4053 G 1.53928e-06 10.5963 +4054 C 1.79451e-06 10.5446 +4055 A 2.64512e-06 10.3385 +4056 T 3.0573e-06 10.3159 +4057 C 3.23121e-06 10.316 +4058 T 3.97916e-06 10.3201 +4059 T 4.32571e-06 10.34 +4060 T 4.44596e-06 10.3486 +4061 T 4.40355e-06 10.3395 +4062 A 4.17744e-06 10.3099 +4063 C 3.65511e-06 10.2594 +4064 T 3.57437e-06 10.2534 +4065 T 3.30746e-06 10.2314 +4066 T 2.72522e-06 10.2163 +4067 C 1.55663e-06 10.3671 +4068 A 1.21072e-06 10.3726 +4069 C 5.16764e-07 10.7921 +4070 C 3.00343e-07 10.9867 +4071 A 2.41155e-07 11.0046 +4072 G 1.05226e-07 11.3423 +4073 C 6.94394e-08 11.4535 +4074 G 7.02746e-08 11.4403 +4075 T 1.24637e-07 11.3997 +4076 T 1.37271e-07 11.4024 +4077 T 1.17521e-07 11.3906 +4078 C 5.34515e-08 11.4326 +4079 T 4.6818e-08 11.4421 +4080 G 1.42177e-08 11.6678 +4081 G 8.9621e-09 11.7687 +4082 G 1.59366e-08 11.6303 +4083 T 5.10241e-08 11.3523 +4084 G 5.91046e-08 11.3339 +4085 A 1.08602e-07 11.2127 +4086 G 1.22069e-07 11.1994 +4087 C 1.9784e-07 11.1207 +4088 A 5.31664e-07 10.9828 +4089 A 6.828e-07 11.0113 +4090 A 7.33384e-07 11.0276 +4091 A 7.13651e-07 11.0209 +4092 A 6.1268e-07 10.9934 +4093 C 3.75724e-07 10.9838 +4094 A 3.34311e-07 10.9921 +4095 G 2.20096e-07 11.088 +4096 G 1.97018e-07 11.1139 +4097 A 2.24414e-07 11.1386 +4098 A 2.13074e-07 11.1499 +4099 G 1.56595e-07 11.199 +4100 G 1.55541e-07 11.1981 +4101 C 2.09382e-07 11.1636 +4102 A 4.74278e-07 11.0744 +4103 A 5.91822e-07 11.0976 +4104 A 6.24602e-07 11.1081 +4105 A 5.91107e-07 11.0972 +4106 T 4.71788e-07 11.0736 +4107 G 2.02446e-07 11.1702 +4108 C 1.47966e-07 11.2149 +4109 C 1.49964e-07 11.2156 +4110 G 2.02841e-07 11.1186 +4111 C 3.97278e-07 10.8399 +4112 A 1.13976e-06 10.5534 +4113 A 1.50205e-06 10.5774 +4114 A 1.6596e-06 10.6015 +4115 A 1.69345e-06 10.6037 +4116 A 1.62124e-06 10.5764 +4117 A 1.4046e-06 10.5082 +4118 G 9.35496e-07 10.361 +4119 G 8.42012e-07 10.3164 +4120 G 8.57234e-07 10.3288 +4121 A 1.06348e-06 10.4643 +4122 A 1.1397e-06 10.5168 +4123 T 1.12661e-06 10.5245 +4124 A 1.01797e-06 10.5021 +4125 A 7.56325e-07 10.4697 +4126 G 2.11779e-07 10.7542 +4127 G 6.22988e-08 11.1402 +4128 G 2.38298e-08 11.5909 +4129 C 4.57564e-08 11.5306 +4130 G 2.04819e-07 11.0438 +4131 A 8.68816e-07 10.4901 +4132 C 1.28296e-06 10.4858 +4133 A 2.89528e-06 10.12 +4134 C 3.92354e-06 10.0932 +4135 G 7.75595e-06 9.7087 +4136 G 2.16119e-05 8.97229 +4137 A 7.11295e-05 8.15021 +4138 A 0.000103103 8.11224 +4139 A 0.000123537 8.13942 +4140 T 0.000136475 8.17607 +4141 G 0.000144579 8.20877 +4142 T 0.000173088 8.18304 +4143 T 0.000190864 8.19572 +4144 G 0.000201843 8.2163 +4145 A 0.000239892 8.16027 +4146 A 0.00026344 8.15769 +4147 T 0.000277892 8.16967 +4148 A 0.000286553 8.18331 +4149 C 0.000291393 8.19347 +4150 T 0.000309751 8.19495 +4151 C 0.000320548 8.20446 +4152 A 0.000357464 8.16466 +4153 T 0.000379263 8.16158 +4154 A 0.000391808 8.1686 +4155 C 0.000398506 8.17603 +4156 T 0.000423211 8.16735 +4157 C 0.000437265 8.17163 +4158 T 0.000484407 8.1226 +4159 T 0.000511595 8.11438 +4160 C 0.000526839 8.11819 +4161 C 0.000577649 8.07706 +4162 T 0.000740803 7.84804 +4163 T 0.0008341 7.79507 +4164 T 0.000887028 7.78972 +4165 T 0.000916658 7.79717 +4166 T 0.000932735 7.80583 +4167 C 0.000940639 7.81167 +4168 A 0.000970676 7.82314 +4169 A 0.000986847 7.83387 +4170 T 0.000994758 7.84084 +4171 A 0.000997232 7.84328 +4172 T 0.000995241 7.84101 +4173 T 0.000988252 7.83393 +4174 A 0.0009741 7.82212 +4175 T 0.0009484 7.80667 +4176 T 0.000903336 7.79169 +4177 G 0.000825529 7.79025 +4178 A 0.000802234 7.77356 +4179 A 0.00076159 7.75741 +4180 G 0.000691436 7.75674 +4181 C 0.000670342 7.7382 +4182 A 0.000665645 7.7322 +4183 T 0.000655412 7.71954 +4184 T 0.000636625 7.70168 +4185 T 0.000603868 7.68304 +4186 A 0.000547754 7.67754 +4187 T 0.000452436 7.73276 +4188 C 0.000291298 8.08929 +4189 A 0.00024249 8.15818 +4190 G 0.000160102 8.53056 +4191 G 0.000136199 8.61397 +4192 G 0.000133312 8.61685 +4193 T 0.000148733 8.56163 +4194 T 0.00015686 8.53835 +4195 A 0.000158573 8.52952 +4196 T 0.000153549 8.53482 +4197 T 0.000140061 8.57351 +4198 G 0.000114556 8.71903 +4199 T 0.000114959 8.70312 +4200 C 0.000107322 8.73718 +4201 T 0.00012388 8.59769 +4202 C 0.000131065 8.54368 +4203 A 0.000176677 8.23394 +4204 T 0.000204401 8.13602 +4205 G 0.000219577 8.09825 +4206 A 0.000286496 7.86834 +4207 G 0.000327853 7.79874 +4208 C 0.000476753 7.43364 +4209 G 0.000990537 6.61691 +4210 G 0.00272935 5.65293 +4211 A 0.00853496 4.77625 +4212 T 0.0120427 4.7447 +4213 A 0.0141485 4.77851 +4214 C 0.0154067 4.81906 +4215 A 0.01951 4.76224 +4216 T 0.0219408 4.77281 +4217 A 0.0233734 4.79712 +4218 T 0.0242131 4.82097 +4219 T 0.0247022 4.84041 +4220 T 0.024985 4.85489 +4221 G 0.0251467 4.86501 +4222 A 0.0256608 4.88363 +4223 A 0.0259527 4.89769 +4224 T 0.0261165 4.90751 +4225 G 0.0262065 4.91389 +4226 T 0.0264935 4.92835 +4227 A 0.0266519 4.93833 +4228 T 0.0267371 4.94471 +4229 T 0.0267797 4.94833 +4230 T 0.0267952 4.94973 +4231 A 0.0267896 4.94916 +4232 G 0.0267609 4.9465 +4233 A 0.0267735 4.94804 +4234 A 0.0267654 4.94753 +4235 A 0.0267344 4.94496 +4236 A 0.0266705 4.93994 +4237 A 0.0265528 4.93181 +4238 T 0.0263435 4.91961 +4239 A 0.0259769 4.90234 +4240 A 0.0253401 4.8794 +4241 A 0.0242417 4.85181 +4242 C 0.0223584 4.82544 +4243 A 0.0217739 4.79765 +4244 A 0.020781 4.76161 +4245 A 0.0191025 4.71921 +4246 T 0.0162783 4.68132 +4247 A 0.0115484 4.70164 +4248 G 0.00367255 5.50556 +4249 G 0.00129676 6.32039 +4250 G 0.000587453 6.93893 +4251 G 0.000378265 7.14018 +4252 T 0.000316851 7.1023 +4253 T 0.000218642 7.1181 +4254 C 6.27498e-05 7.90578 +4255 C 1.81112e-05 8.70168 +4256 G 5.39861e-06 9.5196 +4257 C 1.81965e-06 10.3181 +4258 G 8.33688e-07 10.887 +4259 C 5.83564e-07 11.0629 +4260 A 5.69235e-07 11.0616 +4261 C 4.80668e-07 11.091 +4262 A 5.59854e-07 11.1037 +4263 T 5.60149e-07 11.1073 +4264 T 4.9552e-07 11.0964 +4265 T 3.50459e-07 11.085 +4266 C 7.59871e-08 11.395 +4267 C 2.02339e-08 11.6269 +4268 C 1.15627e-08 11.6818 +4269 C 1.6016e-08 11.5711 +4270 G 4.07169e-08 11.337 +4271 A 1.71934e-07 11.2273 +4272 A 2.24278e-07 11.2562 +4273 A 2.30334e-07 11.2621 +4274 A 1.94128e-07 11.2425 +4275 G 9.36784e-08 11.2474 +4276 T 8.43908e-08 11.2965 +4277 G 3.84918e-08 11.5982 +4278 C 4.63116e-08 11.6234 +4279 C 1.3924e-07 11.1593 +4280 A 5.30908e-07 10.5529 +4281 C 7.69154e-07 10.5253 +4282 C 1.70858e-06 10.1484 +4283 T 5.14424e-06 9.45984 +4284 G 7.3363e-06 9.41962 +4285 A 1.52058e-05 8.98697 +4286 C 2.02261e-05 8.94299 +4287 G 3.79758e-05 8.52424 +4288 T 0.000100205 7.74318 +4289 C 0.000139742 7.6766 +4290 T 0.000276747 7.20741 +4291 A 0.000362916 7.15217 +4292 A 0.000416159 7.16428 +4293 G 0.000448557 7.19071 +4294 A 0.00055619 7.11609 +4295 A 0.00062078 7.11423 +4296 A 0.000659324 7.13011 +4297 C 0.000682136 7.14789 +4298 C 0.000757085 7.12937 +4299 A 0.0010008 6.91591 +4300 T 0.00114397 6.87114 +4301 T 0.00122752 6.87075 +4302 A 0.00127587 6.88209 +4303 T 0.00130348 6.89434 +4304 T 0.00131877 6.90373 +4305 A 0.00132643 6.90893 +4306 T 0.00132879 6.90926 +4307 C 0.00132641 6.90383 +4308 A 0.00133371 6.90894 +4309 T 0.00133561 6.90934 +4310 G 0.00133264 6.90443 +4311 A 0.0013391 6.90929 +4312 C 0.00134022 6.90936 +4313 A 0.00135299 6.91956 +4314 T 0.00135843 6.92452 +4315 T 0.00135876 6.92437 +4316 A 0.00135429 6.91902 +4317 A 0.00134363 6.90796 +4318 C 0.0013233 6.8904 +4319 C 0.00131849 6.88486 +4320 T 0.00132283 6.89365 +4321 A 0.00132259 6.89533 +4322 T 0.00131797 6.89074 +4323 A 0.00130776 6.8799 +4324 A 0.00128898 6.86225 +4325 A 0.00125619 6.83706 +4326 A 0.00119999 6.80444 +4327 A 0.00110468 6.76757 +4328 T 0.000944399 6.73993 +4329 A 0.000676603 6.78307 +4330 G 0.000233011 7.62814 +4331 G 9.9846e-05 8.3855 +4332 C 6.00156e-05 8.78052 +4333 G 4.81766e-05 8.84518 +4334 T 4.47455e-05 8.81755 +4335 A 3.90627e-05 8.79666 +4336 T 2.97869e-05 8.82784 +4337 C 1.47759e-05 9.23607 +4338 A 1.04541e-05 9.2712 +4339 C 3.58235e-06 9.94964 +4340 G 1.64609e-06 10.3086 +4341 A 1.12441e-06 10.3079 +4342 G 2.77796e-07 10.8663 +4343 G 5.87765e-08 11.3212 +4344 C 1.02316e-08 11.6953 +4345 C 4.87028e-09 11.7922 +4346 C 1.88279e-08 11.523 +4347 T 9.06916e-08 11.3302 +4348 T 1.15124e-07 11.3493 +4349 T 1.08912e-07 11.343 +4350 C 6.84732e-08 11.3121 +4351 G 7.01612e-08 11.3198 +4352 T 1.02662e-07 11.2676 +4353 C 1.06496e-07 11.2552 +4354 T 1.57355e-07 11.2177 +4355 T 1.68405e-07 11.2108 +4356 C 1.47069e-07 11.1768 +4357 A 1.73172e-07 11.1969 +4358 A 1.66031e-07 11.1899 +4359 G 1.20135e-07 11.1638 +4360 A 1.2543e-07 11.1878 +4361 A 9.93022e-08 11.1764 diff --git a/tests/reference/v1.0.0/z-dna.txt b/tests/reference/v1.0.0/z-dna.txt new file mode 100644 index 0000000..58e9784 --- /dev/null +++ b/tests/reference/v1.0.0/z-dna.txt @@ -0,0 +1,4385 @@ +DNA sequence file: pbr322.toy.fa +Sequence Length = 4361 +Transition: Z-DNA +Molecule type: linear DNA +Stress Level = -0.06 +linking difference = -25.4481 TURNS +Threshold = 12 kcal/mol +Temperature = 310 K +Salt Concentration = 0.01 M +C = 3.6 kcal-bp/rad^2 +Nucleation energy = 10 kcal/mol +MinE = 86.3444 kcal/mol; Max_E = 98.3444 kcal/mol +Number of one-run states = 340 +Number of two-run states = 414024 +Number of three-run states = 1.60153e+07 +Number of four-run states = 9.99692e+06 +Total number of states = 26426622 +Total Partition Function = 1.49553e-59 +Scaling factor 300 +Average number of runs = 2.34811 +Transition Probability = 1 +Number of Z-DNA bases = 33.112 +Run time = 6 sec +Position Base P(x) +1 T 8.83842e-05 +2 T 2.83371e-05 +3 C 3.94837e-05 +4 T 2.86208e-05 +5 C 0.00014481 +6 A 0.000142856 +7 T 0.000142071 +8 G 0.000140428 +9 T 0.000134796 +10 T 0.000129283 +11 T 0.000125742 +12 G 0.000125188 +13 A 6.5342e-09 +14 C 6.90399e-09 +15 A 1.59565e-09 +16 G 1.17456e-09 +17 C 1.17456e-09 +18 T 1.17456e-09 +19 T 1.17456e-09 +20 A 1.17456e-09 +21 T 4.33947e-08 +22 C 1.08781e-06 +23 A 1.22978e-06 +24 T 1.24764e-06 +25 C 1.65033e-06 +26 G 1.66818e-06 +27 A 2.14113e-06 +28 T 2.15576e-06 +29 A 2.1266e-06 +30 A 1.16353e-06 +31 G 1.26753e-06 +32 C 1.4867e-06 +33 T 9.68333e-07 +34 T 5.00282e-06 +35 T 4.51872e-06 +36 A 4.84418e-06 +37 A 4.89744e-06 +38 T 4.89698e-06 +39 G 4.88634e-06 +40 C 4.85613e-06 +41 G 4.73491e-06 +42 G 3.94709e-07 +43 T 3.94709e-07 +44 A 5.41411e-08 +45 G 6.46947e-10 +46 T 5.6125e-10 +47 T 6.34106e-10 +48 T 7.34907e-10 +49 A 7.34907e-10 +50 T 7.49594e-08 +51 C 5.00463e-06 +52 A 5.04138e-06 +53 C 5.08002e-06 +54 A 5.08243e-06 +55 G 5.08186e-06 +56 T 5.08176e-06 +57 T 5.08176e-06 +58 A 5.00995e-06 +59 A 2.06478e-07 +60 A 1.76985e-07 +61 T 1.11533e-06 +62 T 3.57509e-05 +63 G 6.94098e-05 +64 C 7.95796e-05 +65 T 7.99318e-05 +66 A 8.9096e-05 +67 A 0.000158069 +68 C 0.000395335 +69 G 0.000412627 +70 C 0.00042294 +71 A 0.000393403 +72 G 0.000366591 +73 T 0.000387309 +74 C 0.000389277 +75 A 0.000383966 +76 G 0.000282666 +77 G 0.000465806 +78 C 0.000422747 +79 A 0.000420393 +80 C 0.000500459 +81 C 0.00364256 +82 G 0.00367853 +83 T 0.00369127 +84 G 0.00369021 +85 T 0.003599 +86 A 0.00359427 +87 T 0.00356023 +88 G 0.00336801 +89 A 0.000171145 +90 A 0.000120765 +91 A 0 +92 T 0 +93 C 0 +94 T 0 +95 A 5.74472e-10 +96 A 1.60442e-07 +97 C 1.83802e-07 +98 A 3.26996e-05 +99 A 0.000384501 +100 T 0.00109674 +101 G 0.00136204 +102 C 0.00136211 +103 G 0.00136211 +104 C 0.00136199 +105 T 0.00136197 +106 C 0.00135248 +107 A 0.00108721 +108 T 0.000352121 +109 C 3.35699e-07 +110 G 2.71814e-07 +111 T 3.47599e-07 +112 C 2.27434e-05 +113 A 2.27452e-05 +114 T 2.29403e-05 +115 C 2.2944e-05 +116 C 2.53583e-05 +117 T 2.53546e-05 +118 C 2.559e-05 +119 G 2.56988e-05 +120 G 3.69962e-06 +121 C 3.69925e-06 +122 A 3.50522e-06 +123 C 3.50251e-06 +124 C 5.32776e-07 +125 G 5.32776e-07 +126 T 2.79937e-07 +127 C 6.50109e-08 +128 A 6.63861e-08 +129 C 7.08373e-08 +130 C 6.94272e-08 +131 C 1.58001e-05 +132 T 1.58016e-05 +133 G 1.58181e-05 +134 G 1.58282e-05 +135 A 1.58459e-05 +136 T 1.59323e-05 +137 G 1.59738e-05 +138 C 5.01654e-05 +139 T 0.000323102 +140 G 0.000483316 +141 T 0.000522431 +142 A 0.000545684 +143 G 0.000584909 +144 G 0.000862956 +145 C 0.0008831 +146 A 0.000862731 +147 T 0.000677513 +148 A 0.000573507 +149 G 0.000485563 +150 G 0.000477926 +151 C 0.000410914 +152 T 7.01926e-05 +153 T 6.70432e-05 +154 G 6.34615e-05 +155 G 3.03762e-05 +156 T 2.82629e-05 +157 T 6.86545e-05 +158 A 0.000190753 +159 T 0.00022133 +160 G 0.000486499 +161 C 0.000480891 +162 C 0.00047179 +163 G 0.000468897 +164 G 0.000468294 +165 T 0.000436265 +166 A 0.00039821 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4.54964e-05 +3835 T 4.5254e-05 +3836 G 4.48711e-05 +3837 A 4.05855e-05 +3838 C 4.04869e-05 +3839 T 4.05842e-05 +3840 G 4.76024e-05 +3841 G 0.000294474 +3842 T 0.00029813 +3843 G 0.000306273 +3844 A 0.000307285 +3845 G 0.000312091 +3846 T 0.000312538 +3847 A 0.000312744 +3848 C 0.000308093 +3849 T 4.17913e-05 +3850 C 4.14181e-05 +3851 A 1.41189e-05 +3852 A 9.46334e-06 +3853 C 5.21701e-06 +3854 C 5.0712e-06 +3855 A 2.95453e-06 +3856 A 1.52774e-06 +3857 G 1.46492e-06 +3858 T 3.92316e-07 +3859 C 1.86498e-10 +3860 A 1.86498e-10 +3861 T 1.00801e-10 +3862 T 0 +3863 C 1.70652e-08 +3864 T 4.09934e-07 +3865 G 4.09934e-07 +3866 A 4.09934e-07 +3867 G 4.1297e-07 +3868 A 4.1365e-07 +3869 A 4.55012e-07 +3870 T 4.75437e-07 +3871 A 0.000270265 +3872 G 0.00338491 +3873 T 0.00651619 +3874 G 0.00652148 +3875 T 0.00653391 +3876 A 0.00653573 +3877 T 0.00653929 +3878 G 0.00653966 +3879 C 0.00650389 +3880 G 0.00344901 +3881 G 0.000128951 +3882 C 0.000134773 +3883 G 9.53356e-05 +3884 A 7.76579e-05 +3885 C 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9.03641e-07 +3990 A 8.0354e-07 +3991 G 7.28496e-07 +3992 G 5.3733e-07 +3993 A 5.0119e-07 +3994 T 3.05031e-07 +3995 C 2.45961e-07 +3996 T 4.91572e-08 +3997 T 0 +3998 A 3.69795e-10 +3999 C 3.69795e-10 +4000 C 3.69795e-10 +4001 G 3.69795e-10 +4002 C 3.69795e-10 +4003 T 3.69795e-10 +4004 G 3.69795e-10 +4005 T 3.69795e-10 +4006 T 0 +4007 G 0 +4008 A 0 +4009 G 0 +4010 A 6.99475e-11 +4011 T 6.99475e-11 +4012 C 2.83719e-10 +4013 C 2.83719e-10 +4014 A 2.83719e-10 +4015 G 6.28798e-09 +4016 T 6.65777e-09 +4017 T 7.09274e-09 +4018 C 7.09274e-09 +4019 G 7.38233e-09 +4020 A 5.17706e-08 +4021 T 6.86277e-08 +4022 G 1.93521e-07 +4023 T 1.9396e-07 +4024 A 8.92481e-05 +4025 A 0.00368456 +4026 C 0.00596529 +4027 C 0.0073041 +4028 C 0.0122847 +4029 A 0.0153395 +4030 C 0.0170452 +4031 T 0.0180256 +4032 C 0.0302629 +4033 G 0.0339582 +4034 T 0.0352431 +4035 G 0.0351539 +4036 C 0.0341937 +4037 A 0.0325202 +4038 C 0.0294732 +4039 C 0.0245842 +4040 C 0.0196793 +4041 A 0.0139389 +4042 A 0.000871089 +4043 C 0.000618936 +4044 T 0.000457144 +4045 G 0.000436819 +4046 A 7.42965e-08 +4047 T 7.41312e-08 +4048 C 7.18161e-08 +4049 T 7.21859e-08 +4050 T 7.21859e-08 +4051 C 7.30623e-08 +4052 A 1.44878e-07 +4053 G 1.24657e-06 +4054 C 1.24657e-06 +4055 A 1.24657e-06 +4056 T 1.24657e-06 +4057 C 1.2462e-06 +4058 T 1.2462e-06 +4059 T 1.24532e-06 +4060 T 1.32032e-06 +4061 T 8.02012e-07 +4062 A 5.12552e-06 +4063 C 5.90576e-06 +4064 T 6.2104e-06 +4065 T 1.0492e-05 +4066 T 2.07372e-05 +4067 C 0.000143398 +4068 A 0.000245726 +4069 C 0.000247677 +4070 C 0.000245659 +4071 A 0.000247253 +4072 G 0.000277459 +4073 C 0.000303078 +4074 G 0.000302607 +4075 T 0.000184484 +4076 T 7.87237e-05 +4077 T 0.000128248 +4078 C 0.000133686 +4079 T 0.000282258 +4080 G 0.000392822 +4081 G 0.000426037 +4082 G 0.000432409 +4083 T 0.000431443 +4084 G 0.000419777 +4085 A 0.000363565 +4086 G 0.000365796 +4087 C 0.000320747 +4088 A 0.000188556 +4089 A 3.24526e-05 +4090 A 1.89318e-05 +4091 A 1.0764e-05 +4092 A 1.20464e-05 +4093 C 2.19438e-05 +4094 A 1.7063e-05 +4095 G 1.76865e-05 +4096 G 1.75209e-05 +4097 A 1.66009e-05 +4098 A 1.65012e-05 +4099 G 1.62851e-05 +4100 G 1.60941e-05 +4101 C 1.31815e-05 +4102 A 1.10005e-05 +4103 A 7.79486e-07 +4104 A 5.22384e-07 +4105 A 1.16415e-05 +4106 T 1.16811e-05 +4107 G 1.26893e-05 +4108 C 1.32909e-05 +4109 C 1.77213e-05 +4110 G 1.77691e-05 +4111 C 1.78078e-05 +4112 A 1.77702e-05 +4113 A 6.4979e-06 +4114 A 6.46224e-06 +4115 A 5.166e-06 +4116 A 4.63712e-06 +4117 A 6.20582e-07 +4118 G 8.26679e-07 +4119 G 7.83832e-07 +4120 G 1.24931e-06 +4121 A 1.60989e-06 +4122 A 8.34436e-06 +4123 T 2.40751e-05 +4124 A 2.40593e-05 +4125 A 2.40185e-05 +4126 G 2.50646e-05 +4127 G 2.5117e-05 +4128 G 2.76198e-05 +4129 C 2.76304e-05 +4130 G 4.4748e-05 +4131 A 6.93671e-05 +4132 C 0.000101891 +4133 A 0.00011034 +4134 C 0.000119711 +4135 G 0.000122034 +4136 G 0.000118683 +4137 A 0.000118582 +4138 A 9.63648e-05 +4139 A 7.77632e-05 +4140 T 6.76322e-05 +4141 G 5.9181e-05 +4142 T 2.52574e-05 +4143 T 2.34587e-06 +4144 G 4.65057e-06 +4145 A 5.17996e-06 +4146 A 2.28213e-05 +4147 T 2.79659e-05 +4148 A 6.69942e-05 +4149 C 6.80393e-05 +4150 T 6.86619e-05 +4151 C 6.93129e-05 +4152 A 6.88538e-05 +4153 T 6.74035e-05 +4154 A 6.27565e-05 +4155 C 5.74393e-05 +4156 T 8.27554e-06 +4157 C 6.93841e-06 +4158 T 2.37864e-06 +4159 T 1.31523e-06 +4160 C 7.94989e-07 +4161 C 7.42644e-07 +4162 T 6.29414e-08 +4163 T 5.44024e-08 +4164 T 3.50977e-08 +4165 T 3.40669e-08 +4166 T 3.284e-08 +4167 C 3.24051e-08 +4168 A 2.95808e-08 +4169 A 0 +4170 T 0 +4171 A 0 +4172 T 0 +4173 T 0 +4174 A 0 +4175 T 0 +4176 T 3.69795e-10 +4177 G 3.69795e-10 +4178 A 3.69795e-10 +4179 A 3.94108e-07 +4180 G 6.08703e-06 +4181 C 6.08703e-06 +4182 A 6.08703e-06 +4183 T 6.08703e-06 +4184 T 6.08666e-06 +4185 T 6.08666e-06 +4186 A 6.08666e-06 +4187 T 5.70384e-06 +4188 C 7.13014e-07 +4189 A 7.58551e-07 +4190 G 7.58454e-07 +4191 G 7.58454e-07 +4192 G 7.58454e-07 +4193 T 7.58454e-07 +4194 T 7.58454e-07 +4195 A 7.5029e-07 +4196 T 4.82942e-08 +4197 T 2.03226e-10 +4198 G 5.63929e-09 +4199 T 5.63929e-09 +4200 C 6.31501e-09 +4201 T 6.02733e-06 +4202 C 0.000864145 +4203 A 0.000905947 +4204 T 0.000962578 +4205 G 0.00103537 +4206 A 0.00104829 +4207 G 0.00179173 +4208 C 0.00192704 +4209 G 0.00195901 +4210 G 0.00125253 +4211 A 0.0012585 +4212 T 0.00119182 +4213 A 0.00117298 +4214 C 0.00116174 +4215 A 0.000596209 +4216 T 0.000420458 +4217 A 0.00020831 +4218 T 0.000143638 +4219 T 4.55148e-05 +4220 T 5.74817e-05 +4221 G 5.70253e-05 +4222 A 3.01137e-05 +4223 A 3.18351e-05 +4224 T 3.30303e-05 +4225 G 3.32288e-05 +4226 T 2.90586e-05 +4227 A 2.80862e-05 +4228 T 1.09139e-05 +4229 T 5.77452e-06 +4230 T 5.14211e-06 +4231 A 2.98572e-06 +4232 G 7.40743e-07 +4233 A 2.16222e-07 +4234 A 3.96295e-08 +4235 A 1.79729e-07 +4236 A 3.28595e-07 +4237 A 5.37578e-07 +4238 T 7.66326e-07 +4239 A 9.42732e-07 +4240 A 1.17361e-06 +4241 A 2.23432e-06 +4242 C 5.57656e-06 +4243 A 5.63714e-06 +4244 A 5.82453e-06 +4245 A 1.20317e-05 +4246 T 1.22403e-05 +4247 A 1.40267e-05 +4248 G 1.39495e-05 +4249 G 2.43777e-05 +4250 G 2.21656e-05 +4251 G 4.67756e-05 +4252 T 4.61131e-05 +4253 T 4.82233e-05 +4254 C 0.0124688 +4255 C 0.0701777 +4256 G 0.0784019 +4257 C 0.0788011 +4258 G 0.078865 +4259 C 0.0788761 +4260 A 0.0788791 +4261 C 0.0788723 +4262 A 0.0696997 +4263 T 0.0146026 +4264 T 0.00375443 +4265 T 0.00158502 +4266 C 0.00116564 +4267 C 0.000981292 +4268 C 0.000797548 +4269 C 0.000715931 +4270 G 0.000634142 +4271 A 3.49613e-05 +4272 A 2.77429e-05 +4273 A 1.68611e-06 +4274 A 1.40807e-06 +4275 G 1.67055e-05 +4276 T 1.67384e-05 +4277 G 2.15424e-05 +4278 C 2.15451e-05 +4279 C 2.16396e-05 +4280 A 2.1645e-05 +4281 C 2.16678e-05 +4282 C 2.16349e-05 +4283 T 1.68343e-05 +4284 G 1.98122e-05 +4285 A 6.75356e-06 +4286 C 9.65535e-06 +4287 G 9.70811e-06 +4288 T 9.70749e-06 +4289 C 9.6165e-06 +4290 T 9.61907e-06 +4291 A 9.61336e-06 +4292 A 6.78866e-06 +4293 G 3.44809e-06 +4294 A 4.40736e-07 +4295 A 1.55687e-07 +4296 A 7.54961e-08 +4297 C 6.69807e-08 +4298 C 6.57402e-08 +4299 A 5.91737e-08 +4300 T 4.8035e-08 +4301 T 0 +4302 A 0 +4303 T 7.28563e-11 +4304 T 7.28563e-11 +4305 A 7.28563e-11 +4306 T 1.73657e-10 +4307 C 1.72388e-08 +4308 A 1.72388e-08 +4309 T 1.72388e-08 +4310 G 6.17294e-08 +4311 A 5.70712e-07 +4312 C 8.3598e-07 +4313 A 8.46963e-07 +4314 T 8.70293e-07 +4315 T 8.61525e-07 +4316 A 1.15035e-06 +4317 A 1.57178e-06 +4318 C 1.85293e-06 +4319 C 1.38913e-06 +4320 T 1.24899e-06 +4321 A 1.28808e-06 +4322 T 1.31941e-06 +4323 A 1.45169e-06 +4324 A 1.39704e-06 +4325 A 6.30977e-06 +4326 A 1.49312e-05 +4327 A 0.000145606 +4328 T 0.0002164 +4329 A 0.000314923 +4330 G 0.000314919 +4331 G 0.000315531 +4332 C 0.000315538 +4333 G 0.000314382 +4334 T 0.000307378 +4335 A 0.000205708 +4336 T 0.000132614 +4337 C 4.14261e-06 +4338 A 4.14133e-06 +4339 C 4.42485e-06 +4340 G 4.373e-06 +4341 A 3.74425e-06 +4342 G 4.36085e-06 +4343 G 9.62389e-06 +4344 C 1.11316e-05 +4345 C 9.2311e-06 +4346 C 9.48726e-06 +4347 T 8.31801e-06 +4348 T 8.69218e-06 +4349 T 8.84745e-06 +4350 C 1.89508e-05 +4351 G 1.76147e-05 +4352 T 1.57558e-05 +4353 C 1.16679e-05 +4354 T 1.13559e-05 +4355 T 1.09906e-05 +4356 C 1.16774e-05 +4357 A 1.14797e-05 +4358 A 1.79806e-06 +4359 G 1.97655e-06 +4360 A 1.90088e-06 +4361 A 3.53954e-06 diff --git a/tests/test_cli.py b/tests/test_cli.py index 0119c12..1c92844 100644 --- a/tests/test_cli.py +++ b/tests/test_cli.py @@ -2,33 +2,29 @@ import pytest -from conftest import CompetitionRun +from conftest import SistRun pytestmark = pytest.mark.regression -def test_competition_command_succeeds( - competition_run: CompetitionRun, -) -> None: - """The documented competition example should complete successfully.""" +def assert_command_succeeds(sist_run: SistRun) -> None: + """Assert that a SIST calculation completed successfully.""" - process = competition_run.process + process = sist_run.process assert process.returncode == 0, ( - f"Competition command failed with exit code " + f"{sist_run.name} command failed with exit code " f"{process.returncode}\n\n" f"stdout:\n{process.stdout}\n\n" f"stderr:\n{process.stderr}" ) -def test_competition_output_is_created( - competition_run: CompetitionRun, -) -> None: - """The competition command should create a non-empty output file.""" +def assert_output_is_created(sist_run: SistRun) -> None: + """Assert that a SIST calculation created a non-empty output file.""" - output_path = competition_run.output_path + output_path = sist_run.output_path assert output_path.is_file(), ( f"Expected output file was not created: {output_path}" @@ -39,15 +35,31 @@ def test_competition_output_is_created( ) +def test_competition_command_succeeds( + competition_run: SistRun, +) -> None: + """The competition calculation should complete successfully.""" + + assert_command_succeeds(competition_run) + + +def test_competition_output_is_created( + competition_run: SistRun, +) -> None: + """The competition calculation should create a non-empty output file.""" + + assert_output_is_created(competition_run) + + def test_competition_output_contains_expected_sections( - competition_run: CompetitionRun, + competition_run: SistRun, ) -> None: - """The output should contain the expected calculation sections.""" + """Competition output should contain the expected calculation sections.""" output = competition_run.output_path.read_text(encoding="utf-8") expected_sections = ( - "Sequence Length = 4361", + "Sequence Length =", "Total Partition Function =", "Prob_M =", "Prob_Z =", @@ -62,3 +74,41 @@ def test_competition_output_contains_expected_sections( assert section in output, ( f"Expected output section was not found: {section!r}" ) + + +def test_transition_command_succeeds( + transition_run: SistRun, +) -> None: + """Each individual transition calculation should complete successfully.""" + + assert_command_succeeds(transition_run) + + +def test_transition_output_is_created( + transition_run: SistRun, +) -> None: + """Each transition calculation should create a non-empty output file.""" + + assert_output_is_created(transition_run) + + +def test_transition_output_contains_expected_sections( + transition_run: SistRun, +) -> None: + """Transition output should contain the expected calculation sections.""" + + output = transition_run.output_path.read_text(encoding="utf-8") + + expected_sections = ( + "Sequence Length =", + "Total Partition Function =", + "Transition Probability =", + "Position", + "P(x)", + ) + + for section in expected_sections: + assert section in output, ( + f"{transition_run.name}: expected output section " + f"was not found: {section!r}" + ) diff --git a/tests/test_regression.py b/tests/test_regression.py index 559d842..8ae18da 100644 --- a/tests/test_regression.py +++ b/tests/test_regression.py @@ -5,30 +5,35 @@ import pytest -from conftest import CompetitionRun +from conftest import SistRun pytestmark = pytest.mark.regression REPOSITORY_ROOT = Path(__file__).resolve().parents[1] +REFERENCE_VERSION = "v1.0.0" -REFERENCE_OUTPUT = ( +REFERENCE_DIRECTORY = ( REPOSITORY_ROOT / "tests" / "reference" - / "v1.0.0" + / REFERENCE_VERSION +) + +COMPETITION_REFERENCE = ( + REFERENCE_DIRECTORY / "competition.rebuilt.txt" ) -# The baseline reproduced all shared printed values exactly. +# The baselines reproduced all shared printed values exactly. RELATIVE_TOLERANCE = 0.0 ABSOLUTE_TOLERANCE = 0.0 @dataclass(frozen=True) -class ProfileRow: - """One position from the SIST probability profile.""" +class CompetitionProfileRow: + """One position from the SIST competition probability profile.""" base: str p_melt: float @@ -37,12 +42,30 @@ class ProfileRow: @dataclass(frozen=True) -class ParsedOutput: - """Parsed deterministic content from a SIST result.""" +class ParsedCompetitionOutput: + """Parsed deterministic content from a SIST competition result.""" metadata: tuple[str, ...] metrics: dict[str, float] - profile: dict[int, ProfileRow] + profile: dict[int, CompetitionProfileRow] + + +@dataclass(frozen=True) +class TransitionProfileRow: + """One position from an individual SIST transition profile.""" + + base: str + probability: float + energy: float | None + + +@dataclass(frozen=True) +class ParsedTransitionOutput: + """Parsed deterministic content from an individual SIST transition.""" + + metadata: tuple[str, ...] + metrics: dict[str, float] + profile: dict[int, TransitionProfileRow] def parse_numeric_value(value: str) -> float | None: @@ -63,12 +86,12 @@ def parse_numeric_value(value: str) -> float | None: return None -def parse_output(path: Path) -> ParsedOutput: - """Parse deterministic metrics and profile rows from SIST output.""" +def parse_competition_output(path: Path) -> ParsedCompetitionOutput: + """Parse deterministic metrics and profile rows from competition output.""" metadata: list[str] = [] metrics: dict[str, float] = {} - profile: dict[int, ProfileRow] = {} + profile: dict[int, CompetitionProfileRow] = {} reading_profile = False @@ -86,6 +109,22 @@ def parse_output(path: Path) -> ParsedOutput: continue if line.startswith("Position"): + columns = line.split() + + expected_columns = ( + "Position", + "Base", + "P_melt", + "P_Z", + "P_cruciform", + ) + + if tuple(columns) != expected_columns: + raise AssertionError( + f"{path}:{line_number}: unexpected competition " + f"profile header: {line!r}" + ) + reading_profile = True continue @@ -99,10 +138,9 @@ def parse_output(path: Path) -> ParsedOutput: ) position_text, base, p_melt, p_z, p_cruciform = columns - position = int(position_text) - profile[position] = ProfileRow( + profile[position] = CompetitionProfileRow( base=base, p_melt=float(p_melt), p_z=float(p_z), @@ -146,7 +184,122 @@ def parse_output(path: Path) -> ParsedOutput: if not profile: raise AssertionError(f"No position profile was found in {path}") - return ParsedOutput( + return ParsedCompetitionOutput( + metadata=tuple(metadata), + metrics=metrics, + profile=profile, + ) + + +def parse_transition_output(path: Path) -> ParsedTransitionOutput: + """Parse deterministic metrics and profile rows from transition output.""" + + metadata: list[str] = [] + metrics: dict[str, float] = {} + profile: dict[int, TransitionProfileRow] = {} + + reading_profile = False + profile_has_energy: bool | None = None + + for line_number, raw_line in enumerate( + path.read_text(encoding="utf-8").splitlines(), + start=1, + ): + line = raw_line.strip() + + if not line: + continue + + # Runtime varies between executions and is not scientific output. + if line.startswith("Run time ="): + continue + + if line.startswith("Position"): + columns = line.split() + + if columns == ["Position", "Base", "P(x)"]: + profile_has_energy = False + elif columns == ["Position", "Base", "P(x)", "G(x)"]: + profile_has_energy = True + else: + raise AssertionError( + f"{path}:{line_number}: unexpected transition " + f"profile header: {line!r}" + ) + + reading_profile = True + continue + + if reading_profile: + if profile_has_energy is None: + raise AssertionError( + f"{path}:{line_number}: profile format was not determined" + ) + + columns = line.split() + expected_column_count = 4 if profile_has_energy else 3 + + if len(columns) != expected_column_count: + raise AssertionError( + f"{path}:{line_number}: expected " + f"{expected_column_count} profile columns, " + f"found {len(columns)}: {line!r}" + ) + + position = int(columns[0]) + base = columns[1] + probability = float(columns[2]) + + energy = ( + float(columns[3]) + if profile_has_energy + else None + ) + + profile[position] = TransitionProfileRow( + base=base, + probability=probability, + energy=energy, + ) + + continue + + if line.startswith("Scaling factor "): + value = parse_numeric_value( + line.removeprefix("Scaling factor ") + ) + + if value is None: + raise AssertionError( + f"{path}:{line_number}: could not parse scaling factor" + ) + + metrics["Scaling factor"] = value + continue + + # Some lines contain more than one key/value pair separated by ';'. + parsed_segment = False + + for segment in line.split(";"): + if " = " not in segment: + continue + + key, raw_value = segment.split(" = ", maxsplit=1) + numeric_value = parse_numeric_value(raw_value) + + if numeric_value is None: + continue + + metrics[key.strip()] = numeric_value + parsed_segment = True + + if not parsed_segment: + metadata.append(line) + + if not profile: + raise AssertionError(f"No position profile was found in {path}") + + return ParsedTransitionOutput( metadata=tuple(metadata), metrics=metrics, profile=profile, @@ -171,60 +324,173 @@ def assert_number_matches( ) -def test_competition_scientific_results_match_baseline( - competition_run: CompetitionRun, +def assert_metadata_matches( + *, + name: str, + expected: tuple[str, ...], + actual: tuple[str, ...], ) -> None: - """The rebuilt calculation should reproduce the baseline results.""" + """Compare deterministic non-numerical output metadata.""" - expected = parse_output(REFERENCE_OUTPUT) - actual = parse_output(competition_run.output_path) - - assert actual.metadata == expected.metadata, ( - "Non-numerical output metadata changed:\n" - f"expected: {expected.metadata!r}\n" - f"actual: {actual.metadata!r}" + assert actual == expected, ( + f"{name} non-numerical metadata changed:\n" + f"expected: {expected!r}\n" + f"actual: {actual!r}" ) - assert actual.metrics.keys() == expected.metrics.keys(), ( - "The set of reported scientific metrics changed:\n" - f"missing: {expected.metrics.keys() - actual.metrics.keys()}\n" - f"extra: {actual.metrics.keys() - expected.metrics.keys()}" + +def assert_metrics_match( + *, + name: str, + expected: dict[str, float], + actual: dict[str, float], +) -> None: + """Compare all deterministic scientific metrics.""" + + assert actual.keys() == expected.keys(), ( + f"{name} reported scientific metrics changed:\n" + f"missing: {expected.keys() - actual.keys()}\n" + f"extra: {actual.keys() - expected.keys()}" ) - for metric_name, expected_value in expected.metrics.items(): + for metric_name, expected_value in expected.items(): assert_number_matches( - name=metric_name, + name=f"{name} {metric_name}", expected=expected_value, - actual=actual.metrics[metric_name], + actual=actual[metric_name], ) + +def test_competition_scientific_results_match_baseline( + competition_run: SistRun, +) -> None: + """The competition calculation should reproduce its 1.0.0 baseline.""" + + process = competition_run.process + + assert process.returncode == 0, ( + f"Competition calculation failed with exit code " + f"{process.returncode}\n\n" + f"stdout:\n{process.stdout}\n\n" + f"stderr:\n{process.stderr}" + ) + + expected = parse_competition_output(COMPETITION_REFERENCE) + actual = parse_competition_output(competition_run.output_path) + + assert_metadata_matches( + name="competition", + expected=expected.metadata, + actual=actual.metadata, + ) + + assert_metrics_match( + name="competition", + expected=expected.metrics, + actual=actual.metrics, + ) + assert actual.profile.keys() == expected.profile.keys(), ( - "The set of reported sequence positions changed" + "Competition reported sequence positions changed" ) for position, expected_row in expected.profile.items(): actual_row = actual.profile[position] assert actual_row.base == expected_row.base, ( - f"Base changed at position {position}: " + f"Competition base changed at position {position}: " f"expected {expected_row.base!r}, " f"actual {actual_row.base!r}" ) assert_number_matches( - name=f"position {position} P_melt", + name=f"competition position {position} P_melt", expected=expected_row.p_melt, actual=actual_row.p_melt, ) assert_number_matches( - name=f"position {position} P_Z", + name=f"competition position {position} P_Z", expected=expected_row.p_z, actual=actual_row.p_z, ) assert_number_matches( - name=f"position {position} P_cruciform", + name=f"competition position {position} P_cruciform", expected=expected_row.p_cruciform, actual=actual_row.p_cruciform, ) + + +def test_transition_scientific_results_match_baseline( + transition_run: SistRun, +) -> None: + """Each individual transition should reproduce its 1.0.0 baseline.""" + + process = transition_run.process + + assert process.returncode == 0, ( + f"{transition_run.name} calculation failed with exit code " + f"{process.returncode}\n\n" + f"stdout:\n{process.stdout}\n\n" + f"stderr:\n{process.stderr}" + ) + + reference_output = ( + REFERENCE_DIRECTORY + / f"{transition_run.name}.txt" + ) + + assert reference_output.is_file(), ( + f"Reference output does not exist: {reference_output}" + ) + + expected = parse_transition_output(reference_output) + actual = parse_transition_output(transition_run.output_path) + + assert_metadata_matches( + name=transition_run.name, + expected=expected.metadata, + actual=actual.metadata, + ) + + assert_metrics_match( + name=transition_run.name, + expected=expected.metrics, + actual=actual.metrics, + ) + + assert actual.profile.keys() == expected.profile.keys(), ( + f"{transition_run.name} reported sequence positions changed" + ) + + for position, expected_row in expected.profile.items(): + actual_row = actual.profile[position] + + assert actual_row.base == expected_row.base, ( + f"{transition_run.name} base changed at position {position}: " + f"expected {expected_row.base!r}, " + f"actual {actual_row.base!r}" + ) + + assert_number_matches( + name=f"{transition_run.name} position {position} P(x)", + expected=expected_row.probability, + actual=actual_row.probability, + ) + + assert (actual_row.energy is None) == ( + expected_row.energy is None + ), ( + f"{transition_run.name} energy output changed at " + f"position {position}" + ) + + if expected_row.energy is not None: + assert actual_row.energy is not None + + assert_number_matches( + name=f"{transition_run.name} position {position} G(x)", + expected=expected_row.energy, + actual=actual_row.energy, + )