itrails 0.1.0__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (66) hide show
  1. itrails-0.1.0/.github/workflows/pypi-release.yml +32 -0
  2. itrails-0.1.0/.github/workflows/testpypi-release.yml +32 -0
  3. itrails-0.1.0/.gitignore +177 -0
  4. itrails-0.1.0/.readthedocs.yaml +17 -0
  5. itrails-0.1.0/LICENSE +21 -0
  6. itrails-0.1.0/PKG-INFO +116 -0
  7. itrails-0.1.0/README.md +69 -0
  8. itrails-0.1.0/docs/Makefile +20 -0
  9. itrails-0.1.0/docs/_static/custom.css +7 -0
  10. itrails-0.1.0/docs/_static/rtd_version.js +14 -0
  11. itrails-0.1.0/docs/api.rst +26 -0
  12. itrails-0.1.0/docs/cli.rst +28 -0
  13. itrails-0.1.0/docs/conf.py +71 -0
  14. itrails-0.1.0/docs/index.rst +33 -0
  15. itrails-0.1.0/docs/make.bat +35 -0
  16. itrails-0.1.0/docs/modules/combine_states.rst +7 -0
  17. itrails-0.1.0/docs/modules/cutpoints.rst +7 -0
  18. itrails-0.1.0/docs/modules/deepest_ti.rst +7 -0
  19. itrails-0.1.0/docs/modules/expm.rst +7 -0
  20. itrails-0.1.0/docs/modules/get_emission_prob_mat.rst +7 -0
  21. itrails-0.1.0/docs/modules/get_joint_prob_mat.rst +7 -0
  22. itrails-0.1.0/docs/modules/get_trans_emiss.rst +7 -0
  23. itrails-0.1.0/docs/modules/helper_omegas.rst +7 -0
  24. itrails-0.1.0/docs/modules/ncpu.rst +7 -0
  25. itrails-0.1.0/docs/modules/optimizer.rst +7 -0
  26. itrails-0.1.0/docs/modules/read_data.rst +7 -0
  27. itrails-0.1.0/docs/modules/run_markov_chain_AB.rst +7 -0
  28. itrails-0.1.0/docs/modules/run_markov_chain_ABC.rst +7 -0
  29. itrails-0.1.0/docs/modules/trans_mat.rst +7 -0
  30. itrails-0.1.0/docs/modules/vanloan.rst +7 -0
  31. itrails-0.1.0/docs/modules/workflow_optimize.rst +7 -0
  32. itrails-0.1.0/docs/modules/workflow_posterior.rst +7 -0
  33. itrails-0.1.0/docs/modules/workflow_print_example.rst +7 -0
  34. itrails-0.1.0/docs/modules/workflow_viterbi.rst +7 -0
  35. itrails-0.1.0/docs/modules/yaml_helpers.rst +7 -0
  36. itrails-0.1.0/pyproject.toml +56 -0
  37. itrails-0.1.0/setup.cfg +4 -0
  38. itrails-0.1.0/src/itrails/__init__.py +4 -0
  39. itrails-0.1.0/src/itrails/_version.py +21 -0
  40. itrails-0.1.0/src/itrails/combine_states.py +140 -0
  41. itrails-0.1.0/src/itrails/cutpoints.py +65 -0
  42. itrails-0.1.0/src/itrails/deepest_ti.py +256 -0
  43. itrails-0.1.0/src/itrails/examples/example_config.yaml +21 -0
  44. itrails-0.1.0/src/itrails/expm.py +166 -0
  45. itrails-0.1.0/src/itrails/get_emission_prob_mat.py +1435 -0
  46. itrails-0.1.0/src/itrails/get_joint_prob_mat.py +187 -0
  47. itrails-0.1.0/src/itrails/get_trans_emiss.py +175 -0
  48. itrails-0.1.0/src/itrails/helper_omegas.py +123 -0
  49. itrails-0.1.0/src/itrails/ncpu.py +33 -0
  50. itrails-0.1.0/src/itrails/optimizer.py +633 -0
  51. itrails-0.1.0/src/itrails/read_data.py +137 -0
  52. itrails-0.1.0/src/itrails/run_markov_chain_AB.py +269 -0
  53. itrails-0.1.0/src/itrails/run_markov_chain_ABC.py +796 -0
  54. itrails-0.1.0/src/itrails/trans_mat.py +598 -0
  55. itrails-0.1.0/src/itrails/vanloan.py +425 -0
  56. itrails-0.1.0/src/itrails/workflow_optimize.py +467 -0
  57. itrails-0.1.0/src/itrails/workflow_posterior.py +490 -0
  58. itrails-0.1.0/src/itrails/workflow_print_example.py +29 -0
  59. itrails-0.1.0/src/itrails/workflow_viterbi.py +497 -0
  60. itrails-0.1.0/src/itrails/yaml_helpers.py +118 -0
  61. itrails-0.1.0/src/itrails.egg-info/PKG-INFO +116 -0
  62. itrails-0.1.0/src/itrails.egg-info/SOURCES.txt +64 -0
  63. itrails-0.1.0/src/itrails.egg-info/dependency_links.txt +1 -0
  64. itrails-0.1.0/src/itrails.egg-info/entry_points.txt +5 -0
  65. itrails-0.1.0/src/itrails.egg-info/requires.txt +13 -0
  66. itrails-0.1.0/src/itrails.egg-info/top_level.txt +1 -0
@@ -0,0 +1,32 @@
1
+ name: Publish to PyPI
2
+
3
+ on:
4
+ push:
5
+ tags:
6
+ - 'v*' # Runs only when a version tag is pushed
7
+
8
+ jobs:
9
+ build:
10
+ runs-on: ubuntu-latest
11
+
12
+ steps:
13
+ - name: Check out repository
14
+ uses: actions/checkout@v4
15
+
16
+ - name: Set up Python
17
+ uses: actions/setup-python@v4
18
+ with:
19
+ python-version: "3.11"
20
+
21
+ - name: Install dependencies
22
+ run: pip install build twine setuptools setuptools-scm
23
+
24
+ - name: Build package
25
+ run: python -m build
26
+
27
+ - name: Publish to PyPI
28
+ if: github.ref == 'refs/tags/v0.1.0'
29
+ env:
30
+ TWINE_USERNAME: __token__
31
+ TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
32
+ run: twine upload --non-interactive --repository pypi dist/*
@@ -0,0 +1,32 @@
1
+ name: Publish to TestPyPI
2
+
3
+ on:
4
+ push:
5
+ tags:
6
+ - 'v*' # Runs only when a version tag is pushed
7
+
8
+ jobs:
9
+ build:
10
+ runs-on: ubuntu-latest
11
+
12
+ steps:
13
+ - name: Check out repository
14
+ uses: actions/checkout@v4
15
+
16
+ - name: Set up Python
17
+ uses: actions/setup-python@v4
18
+ with:
19
+ python-version: "3.9"
20
+
21
+ - name: Install dependencies
22
+ run: pip install build twine setuptools setuptools-scm
23
+
24
+ - name: Build package
25
+ run: python -m build
26
+
27
+ - name: Publish to TestPyPI
28
+ if: contains(github.ref, 'a') || contains(github.ref, 'b') || contains(github.ref, 'rc')
29
+ env:
30
+ TWINE_USERNAME: __token__
31
+ TWINE_PASSWORD: ${{ secrets.TEST_PYPI_API_TOKEN }}
32
+ run: twine upload --repository testpypi dist/*
@@ -0,0 +1,177 @@
1
+ # Byte-compiled / optimized / DLL files
2
+ __pycache__/
3
+ *.py[cod]
4
+ *$py.class
5
+
6
+ # C extensions
7
+ *.so
8
+
9
+ # Distribution / packaging
10
+ .Python
11
+ build/
12
+ develop-eggs/
13
+ dist/
14
+ downloads/
15
+ eggs/
16
+ .eggs/
17
+ lib/
18
+ lib64/
19
+ parts/
20
+ sdist/
21
+ var/
22
+ wheels/
23
+ share/python-wheels/
24
+ *.egg-info/
25
+ .installed.cfg
26
+ *.egg
27
+ MANIFEST
28
+
29
+ # PyInstaller
30
+ # Usually these files are written by a python script from a template
31
+ # before PyInstaller builds the exe, so as to inject date/other infos into it.
32
+ *.manifest
33
+ *.spec
34
+
35
+ # Installer logs
36
+ pip-log.txt
37
+ pip-delete-this-directory.txt
38
+
39
+ # Unit test / coverage reports
40
+ htmlcov/
41
+ .tox/
42
+ .nox/
43
+ .coverage
44
+ .coverage.*
45
+ .cache
46
+ nosetests.xml
47
+ coverage.xml
48
+ *.cover
49
+ *.py,cover
50
+ .hypothesis/
51
+ .pytest_cache/
52
+ cover/
53
+
54
+ # Translations
55
+ *.mo
56
+ *.pot
57
+
58
+ # Django stuff:
59
+ *.log
60
+ local_settings.py
61
+ db.sqlite3
62
+ db.sqlite3-journal
63
+
64
+ # Flask stuff:
65
+ instance/
66
+ .webassets-cache
67
+
68
+ # Scrapy stuff:
69
+ .scrapy
70
+
71
+ # Sphinx documentation
72
+ docs/_build/
73
+
74
+ # PyBuilder
75
+ .pybuilder/
76
+ target/
77
+
78
+ # Jupyter Notebook
79
+ .ipynb_checkpoints
80
+
81
+ # IPython
82
+ profile_default/
83
+ ipython_config.py
84
+
85
+ # pyenv
86
+ # For a library or package, you might want to ignore these files since the code is
87
+ # intended to run in multiple environments; otherwise, check them in:
88
+ # .python-version
89
+
90
+ # pipenv
91
+ # According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
92
+ # However, in case of collaboration, if having platform-specific dependencies or dependencies
93
+ # having no cross-platform support, pipenv may install dependencies that don't work, or not
94
+ # install all needed dependencies.
95
+ #Pipfile.lock
96
+
97
+ # UV
98
+ # Similar to Pipfile.lock, it is generally recommended to include uv.lock in version control.
99
+ # This is especially recommended for binary packages to ensure reproducibility, and is more
100
+ # commonly ignored for libraries.
101
+ #uv.lock
102
+
103
+ # poetry
104
+ # Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
105
+ # This is especially recommended for binary packages to ensure reproducibility, and is more
106
+ # commonly ignored for libraries.
107
+ # https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
108
+ #poetry.lock
109
+
110
+ # pdm
111
+ # Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
112
+ #pdm.lock
113
+ # pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
114
+ # in version control.
115
+ # https://pdm.fming.dev/latest/usage/project/#working-with-version-control
116
+ .pdm.toml
117
+ .pdm-python
118
+ .pdm-build/
119
+
120
+ # PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
121
+ __pypackages__/
122
+
123
+ # Celery stuff
124
+ celerybeat-schedule
125
+ celerybeat.pid
126
+
127
+ # SageMath parsed files
128
+ *.sage.py
129
+
130
+ # Environments
131
+ .env
132
+ .venv
133
+ env/
134
+ venv/
135
+ ENV/
136
+ env.bak/
137
+ venv.bak/
138
+
139
+ # Spyder project settings
140
+ .spyderproject
141
+ .spyproject
142
+
143
+ # Rope project settings
144
+ .ropeproject
145
+
146
+ # mkdocs documentation
147
+ /site
148
+
149
+ # mypy
150
+ .mypy_cache/
151
+ .dmypy.json
152
+ dmypy.json
153
+
154
+ # Pyre type checker
155
+ .pyre/
156
+
157
+ # pytype static type analyzer
158
+ .pytype/
159
+
160
+ # Cython debug symbols
161
+ cython_debug/
162
+
163
+ # PyCharm
164
+ # JetBrains specific template is maintained in a separate JetBrains.gitignore that can
165
+ # be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
166
+ # and can be added to the global gitignore or merged into this file. For a more nuclear
167
+ # option (not recommended) you can uncomment the following to ignore the entire idea folder.
168
+ #.idea/
169
+
170
+ # Ruff stuff:
171
+ .ruff_cache/
172
+
173
+ # PyPI configuration file
174
+ .pypirc
175
+
176
+ # Alignment files
177
+ *.maf
@@ -0,0 +1,17 @@
1
+ # itrails/readthedocs.yml
2
+ version: 2
3
+
4
+ build:
5
+ os: ubuntu-22.04
6
+ tools:
7
+ python: "3.12"
8
+
9
+ python:
10
+ install:
11
+ - method: pip
12
+ path: .
13
+ extra_requirements:
14
+ - docs
15
+
16
+ sphinx:
17
+ configuration: docs/conf.py
itrails-0.1.0/LICENSE ADDED
@@ -0,0 +1,21 @@
1
+ MIT License
2
+
3
+ Copyright (c) 2025 Iker Rivas-González & David Martin-Pestana
4
+
5
+ Permission is hereby granted, free of charge, to any person obtaining a copy
6
+ of this software and associated documentation files (the "Software"), to deal
7
+ in the Software without restriction, including without limitation the rights
8
+ to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
9
+ copies of the Software, and to permit persons to whom the Software is
10
+ furnished to do so, subject to the following conditions:
11
+
12
+ The above copyright notice and this permission notice shall be included in all
13
+ copies or substantial portions of the Software.
14
+
15
+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
16
+ IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
17
+ FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
18
+ AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
19
+ LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
20
+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
21
+ SOFTWARE.
itrails-0.1.0/PKG-INFO ADDED
@@ -0,0 +1,116 @@
1
+ Metadata-Version: 2.4
2
+ Name: itrails
3
+ Version: 0.1.0
4
+ Summary: Tree reconstruction of ancestry using incomplete lineage sorting
5
+ Author-email: David Martin-Pestana <dmape@birc.au.dk>
6
+ Maintainer-email: Iker Rivas-González <iker_rivas_gonzalez@eva.mpg.de>, David Martin-Pestana <dmape@birc.au.dk>
7
+ License: MIT License
8
+
9
+ Copyright (c) 2025 Iker Rivas-González & David Martin-Pestana
10
+
11
+ Permission is hereby granted, free of charge, to any person obtaining a copy
12
+ of this software and associated documentation files (the "Software"), to deal
13
+ in the Software without restriction, including without limitation the rights
14
+ to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
15
+ copies of the Software, and to permit persons to whom the Software is
16
+ furnished to do so, subject to the following conditions:
17
+
18
+ The above copyright notice and this permission notice shall be included in all
19
+ copies or substantial portions of the Software.
20
+
21
+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
22
+ IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
23
+ FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
24
+ AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
25
+ LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
26
+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
27
+ SOFTWARE.
28
+
29
+ Project-URL: Homepage, https://github.com/trails-phylogeny/itrails
30
+ Project-URL: BugTracker, https://github.com/trails-phylogeny/itrails/issues
31
+ Requires-Python: >=3.6
32
+ Description-Content-Type: text/markdown
33
+ License-File: LICENSE
34
+ Requires-Dist: numpy==1.26.4
35
+ Requires-Dist: scipy==1.13.0
36
+ Requires-Dist: joblib==1.4.2
37
+ Requires-Dist: numba==0.59.1
38
+ Requires-Dist: biopython==1.84
39
+ Requires-Dist: pyyaml==6.0.2
40
+ Requires-Dist: h5py
41
+ Provides-Extra: docs
42
+ Requires-Dist: sphinx; extra == "docs"
43
+ Requires-Dist: furo; extra == "docs"
44
+ Requires-Dist: myst-parser; extra == "docs"
45
+ Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
46
+ Dynamic: license-file
47
+
48
+ # iTRAILS
49
+
50
+ ## Software
51
+
52
+ iTRAILS is a framework to jointly model incomplete lineage sorting (ILS) and gene flow (GF). iTRAILS uses the multispecies coalescent to approximate the ancestral recombination history of three populations and an outgroup. In brief, iTRAILS infers the ancestral tree from a multiple genome alignment, unbiasedly estimating ancestral effective population sizes, speciation times, and introgression time and proportions. iTRAILS also performs posterior decoding.
53
+
54
+ iTRAILS can be installed as both a PyPi and a conda package, and it's codebase is available at:
55
+
56
+ [https://github.com/trails-phylogeny/itrails](https://github.com/trails-phylogeny/itrails)
57
+
58
+ Once the package is installed, iTRAILS is initiaited and controlled through 2 main console commands.
59
+
60
+ ### Optimization of Parameters
61
+
62
+ iTRAILS estimates key demographic parameters—such as speciation times, ancestral effective population sizes (Ne), and recombination rate (ρ)—by maximizing the log-likelihood computed from the coalescent HMM. iTRAILS takes into account the following parameters:
63
+ - Population size parameters:
64
+ - N_AB: Effective size of the ancestral population between the two most closely related species.
65
+ - N_ABC: Effective size of the ancestral population between the three species.
66
+ - Time parameters (generations):
67
+ - T_1: Assuming ultrametric model, time from sample to coalescence of species A and B.
68
+ - T_2: Time between coalescence of species A and B and coalescence of AB ancestral with species C.
69
+ - T_3: Time between coalescence of species ABC and coalescence of ABC ancestral with outgroup species.
70
+ - T_A: Time from sample of species A until coalescence with species B.
71
+ - T_B: Time from sample of species B until coalescence with species A.
72
+ - T_C: Time from sample of species C until coalescence with AB ancestral.
73
+ - T_Upper: Time from start of last discretized time interval in ABC ancestral until coalescence with outgroup.
74
+ - T_Out: Time from sample of outgorup until coalescence with ABC ancestral.
75
+ - Other parameters:
76
+ - Recombination rate (ρ): NUmber of recombinations per site per generation.
77
+ - Mutation rate (μ): Number of mutations per site per generation.
78
+
79
+ Not all of the previously described parameters are independent from each other. Therefore, definition of parameters should comply with the following restrictions:
80
+ - T_2, N_AB, N_ABC, ρ must always be defined as a fixed parameter os as a parameter to optimize.
81
+ - μ must always be defined as a fixed parameter.
82
+ - T_Upper and T_3: At least one of them should be defined (fixed or optimized). If only one of them is defined, the other one will be automatically calculated.
83
+ - T_out: Can be defined or omitted, if defined it must be fixed, if omitted it will be automatically calculated.
84
+ - T_A, T_B, T_C and T_1 should be defined (fixed or optimized) in the following combinations, the non defined parameters will take values as defined in the following table:
85
+
86
+ | Specified parameters | Used T_A | Used T_B | Used T_C |
87
+ |:---------------------|:---------------------------:|:---------------------------:|:---------------------------:|
88
+ | T_A / T_B / T_C | T_A | T_B | T_C |
89
+ | T_1 / T_A | T_A | T_1 | T_1 + T_2 |
90
+ | T_1 / T_B | T_1 | T_B | T_1 + T_2 |
91
+ | T_1 / T_C | T_1 | T_1 | T_C |
92
+ | T_A / T_B | T_A | T_B | $\frac{T_A + T_B}{2} + T_2$ |
93
+ | T_A / T_C | T_A | $\frac{T_A + T_C - T_2}{2}$ | T_C |
94
+ | T_B / T_C | $\frac{T_B + T_C - T_2}{2}$ | T_B | T_C |
95
+ | T_1 | T_1 | T_1 | T_1 + T_2 |
96
+
97
+
98
+ In order to run an optimization, iTRAILS needs two input files.
99
+ - A four-way genome alignment (MAF file) between three species and an outgroup.
100
+
101
+ ```
102
+ $ cat alignment.maf
103
+
104
+ ##maf version=1 scoring=none
105
+ # generated by Biopython
106
+
107
+ a score=3.25073e+06
108
+ s gorGor5.CYUI01015145v1 8162515 3382 + 8455952 tcaaaaaactatttcttgagcattcattaagtgcaaa
109
+ s hg38.chr1 24998515 3414 + 248956422 TCAAAAAACTATTTCTTGAGCATTCATTAAGTGCAAA
110
+ s panTro5.chr1 24190887 3415 + 228573443 tcaaaaaactatctcttgagcattcattaagtgcaaa
111
+ s ponAbe2.chr1 24531025 3415 - 229942017 tcaaaaaactctttcttgagcattcattaagtgcaaa
112
+
113
+ a score=4.56614e+06
114
+ ```
115
+
116
+ - A configuration file (.yaml) that specifies fixed parameters, parameters to optimize, as well as the alignment file path (optional) and output path (optional). An example configuration file is found in the package and can be seen in console with the following function:
@@ -0,0 +1,69 @@
1
+ # iTRAILS
2
+
3
+ ## Software
4
+
5
+ iTRAILS is a framework to jointly model incomplete lineage sorting (ILS) and gene flow (GF). iTRAILS uses the multispecies coalescent to approximate the ancestral recombination history of three populations and an outgroup. In brief, iTRAILS infers the ancestral tree from a multiple genome alignment, unbiasedly estimating ancestral effective population sizes, speciation times, and introgression time and proportions. iTRAILS also performs posterior decoding.
6
+
7
+ iTRAILS can be installed as both a PyPi and a conda package, and it's codebase is available at:
8
+
9
+ [https://github.com/trails-phylogeny/itrails](https://github.com/trails-phylogeny/itrails)
10
+
11
+ Once the package is installed, iTRAILS is initiaited and controlled through 2 main console commands.
12
+
13
+ ### Optimization of Parameters
14
+
15
+ iTRAILS estimates key demographic parameters—such as speciation times, ancestral effective population sizes (Ne), and recombination rate (ρ)—by maximizing the log-likelihood computed from the coalescent HMM. iTRAILS takes into account the following parameters:
16
+ - Population size parameters:
17
+ - N_AB: Effective size of the ancestral population between the two most closely related species.
18
+ - N_ABC: Effective size of the ancestral population between the three species.
19
+ - Time parameters (generations):
20
+ - T_1: Assuming ultrametric model, time from sample to coalescence of species A and B.
21
+ - T_2: Time between coalescence of species A and B and coalescence of AB ancestral with species C.
22
+ - T_3: Time between coalescence of species ABC and coalescence of ABC ancestral with outgroup species.
23
+ - T_A: Time from sample of species A until coalescence with species B.
24
+ - T_B: Time from sample of species B until coalescence with species A.
25
+ - T_C: Time from sample of species C until coalescence with AB ancestral.
26
+ - T_Upper: Time from start of last discretized time interval in ABC ancestral until coalescence with outgroup.
27
+ - T_Out: Time from sample of outgorup until coalescence with ABC ancestral.
28
+ - Other parameters:
29
+ - Recombination rate (ρ): NUmber of recombinations per site per generation.
30
+ - Mutation rate (μ): Number of mutations per site per generation.
31
+
32
+ Not all of the previously described parameters are independent from each other. Therefore, definition of parameters should comply with the following restrictions:
33
+ - T_2, N_AB, N_ABC, ρ must always be defined as a fixed parameter os as a parameter to optimize.
34
+ - μ must always be defined as a fixed parameter.
35
+ - T_Upper and T_3: At least one of them should be defined (fixed or optimized). If only one of them is defined, the other one will be automatically calculated.
36
+ - T_out: Can be defined or omitted, if defined it must be fixed, if omitted it will be automatically calculated.
37
+ - T_A, T_B, T_C and T_1 should be defined (fixed or optimized) in the following combinations, the non defined parameters will take values as defined in the following table:
38
+
39
+ | Specified parameters | Used T_A | Used T_B | Used T_C |
40
+ |:---------------------|:---------------------------:|:---------------------------:|:---------------------------:|
41
+ | T_A / T_B / T_C | T_A | T_B | T_C |
42
+ | T_1 / T_A | T_A | T_1 | T_1 + T_2 |
43
+ | T_1 / T_B | T_1 | T_B | T_1 + T_2 |
44
+ | T_1 / T_C | T_1 | T_1 | T_C |
45
+ | T_A / T_B | T_A | T_B | $\frac{T_A + T_B}{2} + T_2$ |
46
+ | T_A / T_C | T_A | $\frac{T_A + T_C - T_2}{2}$ | T_C |
47
+ | T_B / T_C | $\frac{T_B + T_C - T_2}{2}$ | T_B | T_C |
48
+ | T_1 | T_1 | T_1 | T_1 + T_2 |
49
+
50
+
51
+ In order to run an optimization, iTRAILS needs two input files.
52
+ - A four-way genome alignment (MAF file) between three species and an outgroup.
53
+
54
+ ```
55
+ $ cat alignment.maf
56
+
57
+ ##maf version=1 scoring=none
58
+ # generated by Biopython
59
+
60
+ a score=3.25073e+06
61
+ s gorGor5.CYUI01015145v1 8162515 3382 + 8455952 tcaaaaaactatttcttgagcattcattaagtgcaaa
62
+ s hg38.chr1 24998515 3414 + 248956422 TCAAAAAACTATTTCTTGAGCATTCATTAAGTGCAAA
63
+ s panTro5.chr1 24190887 3415 + 228573443 tcaaaaaactatctcttgagcattcattaagtgcaaa
64
+ s ponAbe2.chr1 24531025 3415 - 229942017 tcaaaaaactctttcttgagcattcattaagtgcaaa
65
+
66
+ a score=4.56614e+06
67
+ ```
68
+
69
+ - A configuration file (.yaml) that specifies fixed parameters, parameters to optimize, as well as the alignment file path (optional) and output path (optional). An example configuration file is found in the package and can be seen in console with the following function:
@@ -0,0 +1,20 @@
1
+ # Minimal makefile for Sphinx documentation
2
+ #
3
+
4
+ # You can set these variables from the command line, and also
5
+ # from the environment for the first two.
6
+ SPHINXOPTS ?=
7
+ SPHINXBUILD ?= sphinx-build
8
+ SOURCEDIR = .
9
+ BUILDDIR = _build
10
+
11
+ # Put it first so that "make" without argument is like "make help".
12
+ help:
13
+ @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
14
+
15
+ .PHONY: help Makefile
16
+
17
+ # Catch-all target: route all unknown targets to Sphinx using the new
18
+ # "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
19
+ %: Makefile
20
+ @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
@@ -0,0 +1,7 @@
1
+ .rtd-version-selector {
2
+ margin-top: 1rem;
3
+ padding: 0.5rem;
4
+ background: var(--color-background-secondary);
5
+ border-radius: 6px;
6
+ font-size: 0.9em;
7
+ }
@@ -0,0 +1,14 @@
1
+ window.onload = function () {
2
+ const injectVersionSelector = () => {
3
+ const el = document.createElement('div');
4
+ el.innerHTML = document.getElementById('readthedocs-version')?.innerHTML;
5
+ if (el.innerHTML) {
6
+ el.className = 'rtd-version-selector';
7
+ const sidebar = document.querySelector('nav[role="navigation"]');
8
+ if (sidebar) {
9
+ sidebar.appendChild(el);
10
+ }
11
+ }
12
+ };
13
+ injectVersionSelector();
14
+ };
@@ -0,0 +1,26 @@
1
+ API Reference
2
+ =============
3
+
4
+ .. toctree::
5
+ :maxdepth: 1
6
+
7
+ modules/combine_states
8
+ modules/cutpoints
9
+ modules/deepest_ti
10
+ modules/expm
11
+ modules/get_emission_prob_mat
12
+ modules/get_joint_prob_mat
13
+ modules/get_trans_emiss
14
+ modules/helper_omegas
15
+ modules/ncpu
16
+ modules/optimizer
17
+ modules/read_data
18
+ modules/run_markov_chain_AB
19
+ modules/run_markov_chain_ABC
20
+ modules/trans_mat
21
+ modules/vanloan
22
+ modules/workflow_optimize
23
+ modules/workflow_posterior
24
+ modules/workflow_print_example
25
+ modules/workflow_viterbi
26
+ modules/yaml_helpers
@@ -0,0 +1,28 @@
1
+ Command-Line Interface
2
+ ======================
3
+
4
+ itrails provides several command-line entry points:
5
+
6
+ **itrails-optimize**
7
+
8
+ .. code-block:: bash
9
+
10
+ itrails-optimize --config config.yaml
11
+
12
+ Optimizes a tree based on ILS model parameters.
13
+
14
+ **itrails-viterbi**
15
+
16
+ .. code-block:: bash
17
+
18
+ itrails-viterbi --config config.yaml
19
+
20
+ Runs the Viterbi decoding to find the most likely state sequence.
21
+
22
+ **itrails-posterior**
23
+
24
+ .. code-block:: bash
25
+
26
+ itrails-posterior --config config.yaml
27
+
28
+ Computes posterior probabilities across the tree.
@@ -0,0 +1,71 @@
1
+ # Configuration file for the Sphinx documentation builder.
2
+ #
3
+ # For the full list of built-in configuration values, see the documentation:
4
+ # https://www.sphinx-doc.org/en/master/usage/configuration.html
5
+
6
+ # -- Project information -----------------------------------------------------
7
+ # https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information
8
+
9
+ import datetime
10
+ import os
11
+ import re
12
+ import sys
13
+
14
+ # Add your package to sys.path
15
+ sys.path.insert(0, os.path.abspath("../src"))
16
+
17
+ # -- Project information -----------------------------------------------------
18
+
19
+ project = "itrails"
20
+ authors = ["David Martin-Pestana", "Iker Rivas-González"]
21
+ author = ", ".join(authors)
22
+ copyright = f"{datetime.datetime.now().year}, {author}"
23
+
24
+ # -- Version handling -------------------------------------------------------
25
+
26
+ try:
27
+ from itrails import __version__
28
+ except ImportError:
29
+ __version__ = "unknown"
30
+
31
+ # Strip off any Git commit or local metadata using regex
32
+ # e.g. "0.1.0a73.dev1+ge16dbd8" → "0.1.0a73"
33
+ base_version_match = re.match(r"^([0-9a-zA-Z.\-]+)", __version__)
34
+ clean_version = base_version_match.group(1) if base_version_match else "dev"
35
+
36
+ release = clean_version # full version, cleaned
37
+ version = ".".join(clean_version.split(".")[0:2]) # e.g. "0.1"
38
+
39
+ html_title = f"itrails v{release} documentation"
40
+ html_short_title = f"itrails v{release}"
41
+
42
+
43
+ # -- General configuration ---------------------------------------------------
44
+ # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration
45
+
46
+ extensions = [
47
+ "sphinx.ext.autodoc",
48
+ "sphinx.ext.napoleon",
49
+ "sphinx.ext.viewcode",
50
+ "sphinx.ext.autosummary",
51
+ "sphinx_autodoc_typehints",
52
+ "myst_parser",
53
+ ]
54
+
55
+ autosummary_generate = True
56
+ autodoc_default_options = {
57
+ "members": True,
58
+ "undoc-members": True,
59
+ "show-inheritance": True,
60
+ }
61
+
62
+ # Theme
63
+ html_theme = "furo"
64
+ templates_path = ["_templates"]
65
+ exclude_patterns = []
66
+ html_static_path = ["_static"]
67
+ html_css_files = ["custom.css"]
68
+
69
+
70
+ def setup(app):
71
+ app.add_js_file("rtd_version.js")
@@ -0,0 +1,33 @@
1
+ iTRAILS Documentation
2
+ =====================
3
+
4
+ Welcome to **iTRAILS**, a Python toolkit for ancestral state reconstruction using incomplete lineage sorting (ILS).
5
+
6
+ Features
7
+ --------
8
+
9
+ - Command-line tools for tree optimization, Viterbi decoding, and posterior inference.
10
+ - Full API documentation per module.
11
+ - YAML-based configuration for reproducible workflows.
12
+
13
+ Get Started
14
+ -----------
15
+
16
+ Install it:
17
+
18
+ .. code-block:: bash
19
+
20
+ pip install itrails
21
+
22
+ Try the optimizer:
23
+
24
+ .. code-block:: bash
25
+
26
+ itrails-optimize --config config.yaml
27
+
28
+ .. toctree::
29
+ :maxdepth: 2
30
+ :hidden:
31
+
32
+ cli
33
+ api