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skills/biogeobears/README.md
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skills/biogeobears/README.md
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# BioGeoBEARS Biogeographic Analysis Skill
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A Claude skill for setting up and executing phylogenetic biogeographic analyses using BioGeoBEARS in R.
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## Overview
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This skill automates the complete workflow for biogeographic analysis on phylogenetic trees, from raw data validation to publication-ready visualizations. It helps users reconstruct ancestral geographic ranges by:
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- Validating and reformatting input files (phylogenetic tree + geographic distribution data)
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- Setting up organized analysis folder structures
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- Generating customized RMarkdown analysis scripts
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- Guiding parameter selection (maximum range size, model choices)
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- Producing visualizations with pie charts and text labels showing ancestral ranges
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- Comparing multiple biogeographic models with statistical tests
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## When to Use
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Use this skill when you need to:
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- Reconstruct ancestral geographic ranges on a phylogeny
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- Test different biogeographic models (DEC, DIVALIKE, BAYAREALIKE)
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- Analyze how species distributions evolved over time
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- Determine whether founder-event speciation (+J parameter) is important
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- Generate publication-ready biogeographic visualizations
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## Required Inputs
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Users must provide:
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1. **Phylogenetic tree** (Newick format: .nwk, .tre, or .tree)
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- Must be rooted
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- Tip labels must match species in geography file
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- Branch lengths required
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2. **Geographic distribution data** (any tabular format)
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- Species names matching tree tips
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- Presence/absence data for different geographic areas
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- Accepts CSV, TSV, Excel, or PHYLIP format
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## What the Skill Does
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### 1. Data Validation and Reformatting
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The skill includes a Python script (`validate_geography_file.py`) that:
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- Validates geography file format (PHYLIP-like with specific tab/spacing requirements)
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- Checks for common errors (spaces in species names, tab delimiters, binary code length)
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- Reformats CSV/TSV files to proper BioGeoBEARS format
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- Cross-validates species names against tree tip labels
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### 2. Analysis Setup
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Creates an organized directory structure:
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```
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biogeobears_analysis/
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├── input/
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│ ├── tree.nwk # Phylogenetic tree
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│ ├── geography.data # Validated geography file
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│ └── original_data/ # Original input files
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├── scripts/
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│ └── run_biogeobears.Rmd # Customized RMarkdown script
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├── results/ # Analysis outputs
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│ ├── [MODEL]_result.Rdata # Saved model results
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│ └── plots/ # Visualizations
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│ ├── [MODEL]_pie.pdf
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│ └── [MODEL]_text.pdf
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└── README.md # Documentation
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```
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### 3. RMarkdown Analysis Template
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Generates a complete RMarkdown script that:
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- Loads and validates input data
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- Fits 6 biogeographic models:
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- DEC (Dispersal-Extinction-Cladogenesis)
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- DEC+J (DEC with founder-event speciation)
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- DIVALIKE (vicariance-focused)
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- DIVALIKE+J
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- BAYAREALIKE (sympatry-focused)
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- BAYAREALIKE+J
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- Compares models using AIC, AICc, and AIC weights
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- Performs likelihood ratio tests for nested models
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- Estimates parameters (d=dispersal, e=extinction, j=founder-event rates)
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- Generates visualizations on the phylogeny
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- Creates HTML report with all results
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### 4. Visualization
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Produces two types of plots:
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- **Pie charts**: Show probability distributions for ancestral ranges (conveys uncertainty)
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- **Text labels**: Show maximum likelihood ancestral states (cleaner, easier to read)
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Colors represent geographic areas:
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- Single areas: Bright primary colors
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- Multi-area ranges: Blended colors
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- All areas: White
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## Workflow
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1. **Gather information**: Ask user for tree file, geography file, and parameters
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2. **Validate tree**: Check if rooted and extract tip labels
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3. **Validate/reformat geography file**: Use validation script to check format or convert from CSV/TSV
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4. **Set up analysis folder**: Create organized directory structure
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5. **Generate RMarkdown script**: Customize template with user parameters
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6. **Create documentation**: Generate README and run scripts
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7. **Provide instructions**: Clear steps for running the analysis
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## Analysis Parameters
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The skill helps users choose:
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### Maximum Range Size
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- How many areas can a species occupy simultaneously?
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- Options: Conservative (# areas - 1), Permissive (all areas), Data-driven (max observed)
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- Larger values increase computation time exponentially
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### Models to Compare
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- Default: All 6 models (recommended for comprehensive comparison)
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- Alternative: Only base models or only +J models
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- Rationale: Model comparison is key to biogeographic inference
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### Visualization Type
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- Pie charts (show probabilities and uncertainty)
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- Text labels (show most likely states, cleaner)
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- Both (default in template)
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## Bundled Resources
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### scripts/
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**validate_geography_file.py**
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- Validates BioGeoBEARS geography file format
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- Reformats from CSV/TSV to PHYLIP
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- Cross-validates with tree tip labels
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- Usage: `python validate_geography_file.py --help`
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**biogeobears_analysis_template.Rmd**
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- Complete RMarkdown analysis template
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- Parameterized via YAML header
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- Fits all models, compares, and visualizes
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- Generates self-contained HTML report
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### references/
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**biogeobears_details.md**
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- Detailed model descriptions (DEC, DIVALIKE, BAYAREALIKE, +J parameter)
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- Input file format specifications with examples
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- Parameter interpretation guidelines
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- Plotting options and customization
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- Complete citations for publications
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- Computational considerations and troubleshooting
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## Example Output
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The analysis produces:
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- `biogeobears_report.html` - Interactive HTML report with all results
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- `[MODEL]_result.Rdata` - Saved R objects for each model
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- `plots/[MODEL]_pie.pdf` - Ancestral ranges shown as pie charts on tree
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- `plots/[MODEL]_text.pdf` - Ancestral ranges shown as text labels on tree
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## Interpretation Guidance
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The skill helps users understand:
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### Model Selection
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- **AIC weights**: Probability each model is best
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- **ΔAIC thresholds**: <2 (equivalent), 2-7 (less support), >10 (no support)
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### Parameter Estimates
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- **d (dispersal)**: Rate of range expansion
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- **e (extinction)**: Rate of local extinction
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- **j (founder-event)**: Rate of jump dispersal at speciation
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- **d/e ratio**: >1 favors expansion, <1 favors contraction
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### Statistical Tests
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- **LRT p < 0.05**: +J parameter significantly improves fit
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- Model uncertainty: Report results from multiple models if weights similar
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## Installation Requirements
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Users must have:
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- R (≥4.0)
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- BioGeoBEARS R package
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- Supporting R packages: ape, rmarkdown, knitr, kableExtra
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- Python 3 (for validation script)
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Installation instructions are included in generated README.md files.
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## Expected Runtime
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**Skill setup time**: 5-10 minutes (file validation and directory setup)
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**Analysis runtime** (separate from skill execution):
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- Small datasets (<50 tips, ≤5 areas): 10-30 minutes
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- Medium datasets (50-100 tips, 5-6 areas): 30-90 minutes
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- Large datasets (>100 tips, >5 areas): 1-6 hours
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## Common Issues Handled
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The skill troubleshoots:
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- Species name mismatches between tree and geography file
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- Unrooted trees (guides user to root with outgroup)
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- Geography file formatting errors (tabs, spaces, binary codes)
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- Optimization convergence failures
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- Slow runtime with many areas/tips
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## Citations
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Based on:
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- **BioGeoBEARS** package by Nicholas Matzke
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- Tutorial resources from http://phylo.wikidot.com/biogeobears
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- Example workflows from BioGeoBEARS GitHub repository
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## Skill Details
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- **Skill Type**: Workflow-based bioinformatics skill
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- **Domain**: Phylogenetic biogeography, historical biogeography
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- **Output**: Complete analysis setup with scripts, documentation, and ready-to-run workflow
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- **Automation Level**: High (validates, reformats, generates all scripts)
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- **User Input Required**: File paths and parameter choices via guided questions
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## See Also
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- [phylo_from_buscos](../phylo_from_buscos/README.md) - Complementary skill for generating phylogenies from genomes
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581
skills/biogeobears/SKILL.md
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skills/biogeobears/SKILL.md
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---
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name: biogeobears
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description: Set up and execute phylogenetic biogeographic analyses using BioGeoBEARS in R. Use when users request biogeographic reconstruction, ancestral range estimation, or want to analyze species distributions on phylogenies. Handles input file validation, data reformatting, RMarkdown workflow generation, and result visualization.
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---
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# BioGeoBEARS Biogeographic Analysis
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## Overview
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BioGeoBEARS (BioGeography with Bayesian and Likelihood Evolutionary Analysis in R Scripts) performs probabilistic inference of ancestral geographic ranges on phylogenetic trees. This skill helps set up complete biogeographic analyses by:
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1. Validating and reformatting input files (phylogenetic tree and geographic distribution data)
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2. Generating organized analysis folder structure
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3. Creating customized RMarkdown analysis scripts
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4. Guiding users through parameter selection and model choices
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5. Producing publication-ready visualizations
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## When to Use This Skill
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Use this skill when users request:
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- "Analyze biogeography on my phylogeny"
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- "Reconstruct ancestral ranges for my species"
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- "Run BioGeoBEARS analysis"
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- "Which areas did my ancestors occupy?"
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- "Test biogeographic models (DEC, DIVALIKE, BAYAREALIKE)"
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The skill triggers when users mention phylogenetic biogeography, ancestral area reconstruction, or provide tree + distribution data.
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## Required Inputs
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Users must provide:
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1. **Phylogenetic tree** (Newick format, .nwk, .tre, or .tree file)
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- Must be rooted
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- Tip labels will be matched to geography file
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- Branch lengths required
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2. **Geographic distribution data** (any tabular format)
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- Species names (matching tree tips)
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- Presence/absence data for different geographic areas
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- Can be CSV, TSV, Excel, or already in PHYLIP format
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## Workflow
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### Step 1: Gather Information
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When a user requests a BioGeoBEARS analysis, ask for:
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1. **Input file paths**:
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- "What is the path to your phylogenetic tree file?"
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- "What is the path to your geographic distribution file?"
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2. **Analysis parameters** (if not specified):
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- Maximum range size (how many areas can a species occupy simultaneously?)
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- Which models to compare (default: all six - DEC, DEC+J, DIVALIKE, DIVALIKE+J, BAYAREALIKE, BAYAREALIKE+J)
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- Output directory name (default: "biogeobears_analysis")
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Use the AskUserQuestion tool to gather this information efficiently:
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```
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Example questions:
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- "Maximum range size" - options based on number of areas (e.g., for 4 areas: "All 4 areas", "3 areas", "2 areas")
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- "Models to compare" - options: "All 6 models (recommended)", "Only base models (DEC, DIVALIKE, BAYAREALIKE)", "Only +J models", "Custom selection"
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- "Visualization type" - options: "Pie charts (show probabilities)", "Text labels (show most likely states)", "Both"
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```
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### Step 2: Validate and Prepare Input Files
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#### Validate Tree File
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Use the Read tool to check the tree file:
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```r
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# In R, basic validation:
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library(ape)
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tr <- read.tree("path/to/tree.nwk")
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print(paste("Tips:", length(tr$tip.label)))
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print(paste("Rooted:", is.rooted(tr)))
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print(tr$tip.label) # Check species names
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```
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Verify:
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- File can be parsed as Newick
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- Tree is rooted (if not, ask user which outgroup to use)
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- Note the tip labels for geography file validation
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#### Validate and Reformat Geography File
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Use `scripts/validate_geography_file.py` to validate or reformat the geography file.
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**If file is already in PHYLIP format** (starts with numbers):
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```bash
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python scripts/validate_geography_file.py path/to/geography.txt --validate --tree path/to/tree.nwk
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```
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This checks:
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- Correct tab delimiters
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- Species names match tree tips
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- Binary codes are correct length
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- No spaces in species names or binary codes
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**If file is in CSV/TSV format** (needs reformatting):
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```bash
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python scripts/validate_geography_file.py path/to/distribution.csv --reformat -o geography.data --delimiter ","
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```
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Or for tab-delimited:
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```bash
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python scripts/validate_geography_file.py path/to/distribution.txt --reformat -o geography.data --delimiter tab
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```
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The script will:
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- Detect area names from header row
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- Convert presence/absence data to binary (handles "1", "present", "TRUE", etc.)
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- Remove spaces from species names (replace with underscores)
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- Create properly formatted PHYLIP file
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**Always validate the reformatted file** before proceeding:
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```bash
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python scripts/validate_geography_file.py geography.data --validate --tree path/to/tree.nwk
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```
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### Step 3: Set Up Analysis Folder Structure
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Create an organized directory for the analysis:
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```
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biogeobears_analysis/
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├── input/
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│ ├── tree.nwk # Original or copied tree
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│ ├── geography.data # Validated/reformatted geography file
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│ └── original_data/ # Original input files
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│ ├── original_tree.nwk
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│ └── original_distribution.csv
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├── scripts/
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│ └── run_biogeobears.Rmd # Generated RMarkdown script
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├── results/ # Created by analysis (output directory)
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│ ├── [MODEL]_result.Rdata # Saved model results
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│ └── plots/ # Visualization outputs
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│ ├── [MODEL]_pie.pdf
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│ └── [MODEL]_text.pdf
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└── README.md # Analysis documentation
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```
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Create this structure programmatically:
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```bash
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mkdir -p biogeobears_analysis/input/original_data
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mkdir -p biogeobears_analysis/scripts
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mkdir -p biogeobears_analysis/results/plots
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# Copy files
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cp path/to/tree.nwk biogeobears_analysis/input/
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cp geography.data biogeobears_analysis/input/
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cp original_files biogeobears_analysis/input/original_data/
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```
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### Step 4: Generate RMarkdown Analysis Script
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Use the template at `scripts/biogeobears_analysis_template.Rmd` and customize it with user parameters.
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**Copy and customize the template**:
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```bash
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cp scripts/biogeobears_analysis_template.Rmd biogeobears_analysis/scripts/run_biogeobears.Rmd
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```
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**Create a parameter file** or modify the YAML header in the Rmd to use the user's specific settings:
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Example customization via R code:
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```r
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# Edit YAML parameters programmatically or provide as params when rendering
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rmarkdown::render(
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"biogeobears_analysis/scripts/run_biogeobears.Rmd",
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params = list(
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tree_file = "../input/tree.nwk",
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geog_file = "../input/geography.data",
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max_range_size = 4,
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models = "DEC,DEC+J,DIVALIKE,DIVALIKE+J,BAYAREALIKE,BAYAREALIKE+J",
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output_dir = "../results"
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),
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output_file = "../results/biogeobears_report.html"
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)
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```
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Or create a run script:
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```bash
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# biogeobears_analysis/run_analysis.sh
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#!/bin/bash
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cd "$(dirname "$0")/scripts"
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R -e "rmarkdown::render('run_biogeobears.Rmd', params = list(
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tree_file = '../input/tree.nwk',
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geog_file = '../input/geography.data',
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max_range_size = 4,
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models = 'DEC,DEC+J,DIVALIKE,DIVALIKE+J,BAYAREALIKE,BAYAREALIKE+J',
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output_dir = '../results'
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), output_file = '../results/biogeobears_report.html')"
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```
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### Step 5: Create README Documentation
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Generate a README.md in the analysis directory explaining:
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- What files are present
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- How to run the analysis
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- What parameters were used
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- How to interpret results
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Example:
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```markdown
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# BioGeoBEARS Analysis
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## Overview
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Biogeographic analysis of [NUMBER] species across [NUMBER] geographic areas.
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## Input Data
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- **Tree**: `input/tree.nwk` ([NUMBER] tips)
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- **Geography**: `input/geography.data` ([NUMBER] species × [NUMBER] areas)
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- **Areas**: [A, B, C, ...]
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## Parameters
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- Maximum range size: [NUMBER]
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- Models tested: [LIST]
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## Running the Analysis
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### Option 1: Using RMarkdown directly
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```r
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library(rmarkdown)
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render("scripts/run_biogeobears.Rmd",
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output_file = "../results/biogeobears_report.html")
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```
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### Option 2: Using the run script
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```bash
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bash run_analysis.sh
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```
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## Outputs
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Results will be saved in `results/`:
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- `biogeobears_report.html` - Full analysis report with visualizations
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- `[MODEL]_result.Rdata` - Saved R objects for each model
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||||
- `plots/[MODEL]_pie.pdf` - Ancestral range reconstructions (pie charts)
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- `plots/[MODEL]_text.pdf` - Ancestral range reconstructions (text labels)
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||||
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## Interpreting Results
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||||
|
||||
The HTML report includes:
|
||||
|
||||
1. **Model Comparison** - AIC scores, AIC weights, best-fit model
|
||||
2. **Parameter Estimates** - Dispersal (d), extinction (e), founder-event (j) rates
|
||||
3. **Likelihood Ratio Tests** - Statistical comparisons of nested models
|
||||
4. **Ancestral Range Plots** - Visualizations on phylogeny
|
||||
5. **Session Info** - R package versions for reproducibility
|
||||
|
||||
## Model Descriptions
|
||||
|
||||
- **DEC**: Dispersal-Extinction-Cladogenesis (general-purpose)
|
||||
- **DIVALIKE**: Emphasizes vicariance
|
||||
- **BAYAREALIKE**: Emphasizes sympatric speciation
|
||||
- **+J**: Adds founder-event speciation parameter
|
||||
|
||||
See `references/biogeobears_details.md` for detailed model descriptions.
|
||||
|
||||
## Installation Requirements
|
||||
|
||||
```r
|
||||
# Install BioGeoBEARS
|
||||
install.packages("rexpokit")
|
||||
install.packages("cladoRcpp")
|
||||
library(devtools)
|
||||
devtools::install_github(repo="nmatzke/BioGeoBEARS")
|
||||
|
||||
# Other packages
|
||||
install.packages(c("ape", "rmarkdown", "knitr", "kableExtra"))
|
||||
```
|
||||
```
|
||||
|
||||
### Step 6: Provide User Instructions
|
||||
|
||||
After setting up the analysis, provide clear instructions to the user:
|
||||
|
||||
```
|
||||
Analysis Setup Complete!
|
||||
|
||||
Directory structure created at: biogeobears_analysis/
|
||||
|
||||
📁 Files created:
|
||||
✓ input/tree.nwk - Phylogenetic tree ([N] tips)
|
||||
✓ input/geography.data - Geographic distribution data (validated)
|
||||
✓ scripts/run_biogeobears.Rmd - RMarkdown analysis script
|
||||
✓ README.md - Documentation and instructions
|
||||
✓ run_analysis.sh - Convenience script to run analysis
|
||||
|
||||
📋 Next steps:
|
||||
|
||||
1. Review the README.md for analysis details
|
||||
|
||||
2. Install BioGeoBEARS if not already installed:
|
||||
```r
|
||||
install.packages("rexpokit")
|
||||
install.packages("cladoRcpp")
|
||||
library(devtools)
|
||||
devtools::install_github(repo="nmatzke/BioGeoBEARS")
|
||||
```
|
||||
|
||||
3. Run the analysis:
|
||||
```bash
|
||||
cd biogeobears_analysis
|
||||
bash run_analysis.sh
|
||||
```
|
||||
|
||||
Or in R:
|
||||
```r
|
||||
setwd("biogeobears_analysis")
|
||||
rmarkdown::render("scripts/run_biogeobears.Rmd",
|
||||
output_file = "../results/biogeobears_report.html")
|
||||
```
|
||||
|
||||
4. View results:
|
||||
- Open results/biogeobears_report.html in web browser
|
||||
- Check results/plots/ for PDF visualizations
|
||||
|
||||
⏱️ Expected runtime: [ESTIMATE based on tree size]
|
||||
- Small trees (<50 tips): 5-15 minutes
|
||||
- Medium trees (50-100 tips): 15-60 minutes
|
||||
- Large trees (>100 tips): 1-4 hours
|
||||
|
||||
💡 The HTML report includes model comparison, parameter estimates, and visualization of ancestral ranges on your phylogeny.
|
||||
```
|
||||
|
||||
## Analysis Parameter Guidance
|
||||
|
||||
When users ask for guidance on parameters, consult `references/biogeobears_details.md` and provide recommendations:
|
||||
|
||||
### Maximum Range Size
|
||||
|
||||
**Ask**: "What's the maximum number of areas a species in your group can realistically occupy?"
|
||||
|
||||
Common approaches:
|
||||
- **Conservative**: Number of areas - 1 (prevents unrealistic cosmopolitan ancestral ranges)
|
||||
- **Permissive**: All areas (if biologically plausible)
|
||||
- **Data-driven**: Maximum observed in extant species
|
||||
|
||||
**Impact**: Larger values increase computational time exponentially
|
||||
|
||||
### Model Selection
|
||||
|
||||
**Default recommendation**: Run all 6 models for comprehensive comparison
|
||||
|
||||
- DEC, DIVALIKE, BAYAREALIKE (base models)
|
||||
- DEC+J, DIVALIKE+J, BAYAREALIKE+J (+J variants)
|
||||
|
||||
**Rationale**:
|
||||
- Model comparison is key to inference
|
||||
- +J parameter is often significant
|
||||
- Small additional computational cost
|
||||
|
||||
If computation is a concern, suggest starting with DEC and DEC+J.
|
||||
|
||||
### Visualization Options
|
||||
|
||||
**Pie charts** (`plotwhat = "pie"`):
|
||||
- Show probability distributions across all possible states
|
||||
- Better for conveying uncertainty
|
||||
- Can be cluttered with many areas
|
||||
|
||||
**Text labels** (`plotwhat = "text"`):
|
||||
- Show only maximum likelihood state
|
||||
- Cleaner, easier to read
|
||||
- Doesn't show uncertainty
|
||||
|
||||
**Recommendation**: Generate both in the analysis (template does this automatically)
|
||||
|
||||
## Common Issues and Troubleshooting
|
||||
|
||||
### Species Name Mismatches
|
||||
|
||||
**Symptom**: Error about species in tree not in geography file (or vice versa)
|
||||
|
||||
**Solution**: Use the validation script with `--tree` option to identify mismatches, then either:
|
||||
1. Edit the geography file to match tree tip labels
|
||||
2. Edit tree tip labels to match geography file
|
||||
3. Remove species that aren't in both
|
||||
|
||||
### Tree Not Rooted
|
||||
|
||||
**Symptom**: Error about unrooted tree
|
||||
|
||||
**Solution**:
|
||||
```r
|
||||
library(ape)
|
||||
tr <- read.tree("tree.nwk")
|
||||
tr <- root(tr, outgroup = "outgroup_species_name")
|
||||
write.tree(tr, "tree_rooted.nwk")
|
||||
```
|
||||
|
||||
Ask user which species to use as outgroup.
|
||||
|
||||
### Formatting Errors in Geography File
|
||||
|
||||
**Symptom**: Validation errors about tabs, spaces, or binary codes
|
||||
|
||||
**Solution**: Use the reformat option:
|
||||
```bash
|
||||
python scripts/validate_geography_file.py input.csv --reformat -o geography.data
|
||||
```
|
||||
|
||||
### Optimization Fails to Converge
|
||||
|
||||
**Symptom**: NA values in parameter estimates or very negative log-likelihoods
|
||||
|
||||
**Possible causes**:
|
||||
- Tree and geography data mismatch
|
||||
- All species in same area (no variation)
|
||||
- Unrealistic max_range_size
|
||||
|
||||
**Solution**: Check input data quality and try simpler model first (DEC only)
|
||||
|
||||
### Very Slow Runtime
|
||||
|
||||
**Causes**:
|
||||
- Large number of areas (>6-7 areas gets slow)
|
||||
- Large max_range_size
|
||||
- Many tips (>200)
|
||||
|
||||
**Solutions**:
|
||||
- Reduce max_range_size
|
||||
- Combine geographic areas if appropriate
|
||||
- Use `force_sparse = TRUE` in run object
|
||||
- Run on HPC cluster
|
||||
|
||||
## Resources
|
||||
|
||||
This skill includes:
|
||||
|
||||
### scripts/
|
||||
|
||||
- **validate_geography_file.py** - Validates and reformats geography files
|
||||
- Checks PHYLIP format compliance
|
||||
- Validates against tree tip labels
|
||||
- Reformats from CSV/TSV to PHYLIP
|
||||
- Usage: `python validate_geography_file.py --help`
|
||||
|
||||
- **biogeobears_analysis_template.Rmd** - RMarkdown template for complete analysis
|
||||
- Model fitting for DEC, DIVALIKE, BAYAREALIKE (with/without +J)
|
||||
- Model comparison with AIC, AICc, weights
|
||||
- Likelihood ratio tests
|
||||
- Parameter visualization
|
||||
- Ancestral range plotting
|
||||
- Customizable via YAML parameters
|
||||
|
||||
### references/
|
||||
|
||||
- **biogeobears_details.md** - Comprehensive reference including:
|
||||
- Detailed model descriptions
|
||||
- Input file format specifications
|
||||
- Parameter interpretation guidelines
|
||||
- Plotting options and customization
|
||||
- Citations and further reading
|
||||
- Computational considerations
|
||||
|
||||
Load this reference when:
|
||||
- Users ask about specific models
|
||||
- Need to explain parameter estimates
|
||||
- Troubleshooting complex issues
|
||||
- Users want detailed methodology for publications
|
||||
|
||||
## Best Practices
|
||||
|
||||
1. **Always validate input files** before analysis - saves time debugging later
|
||||
|
||||
2. **Organize analysis in a dedicated directory** - keeps everything together and reproducible
|
||||
|
||||
3. **Run all 6 models by default** - model comparison is crucial for biogeographic inference
|
||||
|
||||
4. **Document parameters and decisions** - analysis README helps with reproducibility
|
||||
|
||||
5. **Generate both visualization types** - pie charts for uncertainty, text labels for clarity
|
||||
|
||||
6. **Save intermediate results** - the RMarkdown template does this automatically
|
||||
|
||||
7. **Check parameter estimates** - unrealistic values suggest data or model issues
|
||||
|
||||
8. **Provide context with visualizations** - explain what dispersal/extinction rates mean for the user's system
|
||||
|
||||
## Output Interpretation
|
||||
|
||||
When presenting results to users, explain:
|
||||
|
||||
### Model Selection
|
||||
|
||||
- **AIC weights** represent probability that each model is best
|
||||
- **ΔAIC < 2**: Models essentially equivalent
|
||||
- **ΔAIC 2-7**: Considerably less support
|
||||
- **ΔAIC > 10**: Essentially no support
|
||||
|
||||
### Parameter Estimates
|
||||
|
||||
- **d (dispersal rate)**: Higher = more range expansions
|
||||
- **e (extinction rate)**: Higher = more local extinctions
|
||||
- **j (founder-event rate)**: Higher = more jump dispersal at speciation
|
||||
- **Ratio d/e**: > 1 favors expansion, < 1 favors contraction
|
||||
|
||||
### Ancestral Ranges
|
||||
|
||||
- **Pie charts**: Larger slices = higher probability
|
||||
- **Colors**: Represent areas (single area = bright color, multiple areas = blended)
|
||||
- **Node labels**: Most likely ancestral range
|
||||
- **Split events** (at corners): Range changes at speciation
|
||||
|
||||
### Statistical Tests
|
||||
|
||||
- **LRT p < 0.05**: +J parameter significantly improves fit
|
||||
- **High AIC weight** (>0.7): Strong evidence for one model
|
||||
- **Similar AIC weights**: Model uncertainty - report results from multiple models
|
||||
|
||||
## Example Usage
|
||||
|
||||
```
|
||||
User: "I have a phylogeny of 30 bird species and their distributions across 5 islands. Can you help me figure out where their ancestors lived?"
|
||||
|
||||
Claude (using this skill):
|
||||
1. Ask for tree and distribution file paths
|
||||
2. Validate tree file (check 30 tips, rooted)
|
||||
3. Validate/reformat geography file (5 areas)
|
||||
4. Ask about max_range_size (suggest 4 areas)
|
||||
5. Ask about models (suggest all 6)
|
||||
6. Set up biogeobears_analysis/ directory structure
|
||||
7. Copy template RMarkdown script with parameters
|
||||
8. Generate README.md and run_analysis.sh
|
||||
9. Provide clear instructions to run analysis
|
||||
10. Explain expected outputs and how to interpret them
|
||||
|
||||
Result: User has complete, ready-to-run analysis with documentation
|
||||
```
|
||||
|
||||
## Attribution
|
||||
|
||||
This skill was created based on:
|
||||
- **BioGeoBEARS** package by Nicholas Matzke
|
||||
- Tutorial resources from http://phylo.wikidot.com/biogeobears
|
||||
- Example workflows from the BioGeoBEARS GitHub repository
|
||||
|
||||
## Additional Notes
|
||||
|
||||
**Time estimate for skill execution**:
|
||||
- File validation: 1-2 minutes
|
||||
- Directory setup: < 1 minute
|
||||
- Total setup time: 5-10 minutes
|
||||
|
||||
**Analysis runtime** (separate from skill execution):
|
||||
- Depends on tree size and number of areas
|
||||
- Small datasets (<50 tips, ≤5 areas): 10-30 minutes
|
||||
- Large datasets (>100 tips, >5 areas): 1-6 hours
|
||||
|
||||
**Installation requirements** (user must have):
|
||||
- R (≥4.0)
|
||||
- BioGeoBEARS R package
|
||||
- Supporting packages: ape, rmarkdown, knitr, kableExtra
|
||||
- Python 3 (for validation script)
|
||||
|
||||
**When to consult references/**:
|
||||
- Load `biogeobears_details.md` when users need detailed explanations of models, parameters, or interpretation
|
||||
- Reference it for troubleshooting complex issues
|
||||
- Use it to help users write methods sections for publications
|
||||
358
skills/biogeobears/references/biogeobears_details.md
Normal file
358
skills/biogeobears/references/biogeobears_details.md
Normal file
@@ -0,0 +1,358 @@
|
||||
# BioGeoBEARS Detailed Reference
|
||||
|
||||
## Overview
|
||||
|
||||
BioGeoBEARS (BioGeography with Bayesian and Likelihood Evolutionary Analysis in R Scripts) is an R package for probabilistic inference of historical biogeography on phylogenetic trees. It implements various models of range evolution and allows statistical comparison between them.
|
||||
|
||||
## Installation
|
||||
|
||||
```r
|
||||
# Install dependencies
|
||||
install.packages("rexpokit")
|
||||
install.packages("cladoRcpp")
|
||||
|
||||
# Install from GitHub
|
||||
library(devtools)
|
||||
devtools::install_github(repo="nmatzke/BioGeoBEARS")
|
||||
```
|
||||
|
||||
## Biogeographic Models
|
||||
|
||||
BioGeoBEARS implements several models that differ in their assumptions about how species ranges evolve:
|
||||
|
||||
### DEC (Dispersal-Extinction-Cladogenesis)
|
||||
|
||||
The DEC model is based on LAGRANGE and includes:
|
||||
|
||||
- **Anagenetic changes** (along branches):
|
||||
- `d` (dispersal): Rate of range expansion into adjacent areas
|
||||
- `e` (extinction): Rate of local extinction in an area
|
||||
|
||||
- **Cladogenetic events** (at speciation nodes):
|
||||
- Vicariance: Ancestral range splits between daughter lineages
|
||||
- Subset sympatry: One daughter inherits full range, other subset
|
||||
- Range copying: Both daughters inherit full ancestral range
|
||||
|
||||
**Parameters**: 2 (d, e)
|
||||
**Best for**: General-purpose biogeographic inference
|
||||
|
||||
### DIVALIKE (Vicariance-focused)
|
||||
|
||||
Similar to DIVA (Dispersal-Vicariance Analysis):
|
||||
|
||||
- Emphasizes vicariance at speciation events
|
||||
- Fixes subset sympatry probability to 0
|
||||
- Only allows vicariance and range copying at nodes
|
||||
|
||||
**Parameters**: 2 (d, e)
|
||||
**Best for**: Systems where vicariance is the primary speciation mode
|
||||
|
||||
### BAYAREALIKE (Sympatry-focused)
|
||||
|
||||
Based on the BayArea model:
|
||||
|
||||
- Emphasizes sympatric speciation
|
||||
- Fixes vicariance probability to 0
|
||||
- Only allows subset sympatry and range copying
|
||||
|
||||
**Parameters**: 2 (d, e)
|
||||
**Best for**: Systems where dispersal and sympatric speciation dominate
|
||||
|
||||
### +J Extension (Founder-event speciation)
|
||||
|
||||
Any of the above models can include a "+J" parameter:
|
||||
|
||||
- **j**: Jump dispersal / founder-event speciation rate
|
||||
- Allows instantaneous dispersal to a new area at speciation
|
||||
- Often significantly improves model fit
|
||||
- Can be controversial (some argue it's biologically unrealistic)
|
||||
|
||||
**Examples**: DEC+J, DIVALIKE+J, BAYAREALIKE+J
|
||||
**Additional parameters**: +1 (j)
|
||||
|
||||
## Model Comparison
|
||||
|
||||
### AIC (Akaike Information Criterion)
|
||||
|
||||
```
|
||||
AIC = -2 × ln(L) + 2k
|
||||
```
|
||||
|
||||
Where:
|
||||
- ln(L) = log-likelihood
|
||||
- k = number of parameters
|
||||
|
||||
**Lower AIC = better model**
|
||||
|
||||
### AICc (Corrected AIC)
|
||||
|
||||
Used when sample size is small relative to parameters:
|
||||
|
||||
```
|
||||
AICc = AIC + (2k² + 2k)/(n - k - 1)
|
||||
```
|
||||
|
||||
### AIC Weights
|
||||
|
||||
Probability that a model is the best among the set:
|
||||
|
||||
```
|
||||
w_i = exp(-0.5 × Δ_i) / Σ exp(-0.5 × Δ_j)
|
||||
```
|
||||
|
||||
Where Δ_i = AIC_i - AIC_min
|
||||
|
||||
### Likelihood Ratio Test (LRT)
|
||||
|
||||
For nested models (e.g., DEC vs DEC+J):
|
||||
|
||||
```
|
||||
LRT = 2 × (ln(L_complex) - ln(L_simple))
|
||||
```
|
||||
|
||||
- Test statistic follows χ² distribution
|
||||
- df = difference in number of parameters
|
||||
- p < 0.05 suggests complex model significantly better
|
||||
|
||||
## Input File Formats
|
||||
|
||||
### Phylogenetic Tree (Newick format)
|
||||
|
||||
Standard Newick format with:
|
||||
- Branch lengths required
|
||||
- Tip labels must match geography file
|
||||
- Should be rooted and ultrametric (for time-stratified analyses)
|
||||
|
||||
Example:
|
||||
```
|
||||
((A:1.0,B:1.0):0.5,C:1.5);
|
||||
```
|
||||
|
||||
### Geography File (PHYLIP-like format)
|
||||
|
||||
**Format structure:**
|
||||
```
|
||||
n_species [TAB] n_areas [TAB] (area1 area2 area3 ...)
|
||||
species1 [TAB] 011
|
||||
species2 [TAB] 110
|
||||
species3 [TAB] 001
|
||||
```
|
||||
|
||||
**Important formatting rules:**
|
||||
|
||||
1. **Line 1 (Header)**:
|
||||
- Number of species (integer)
|
||||
- TAB character
|
||||
- Number of areas (integer)
|
||||
- TAB character
|
||||
- Area names in parentheses, separated by spaces
|
||||
|
||||
2. **Subsequent lines (Species data)**:
|
||||
- Species name (must match tree tip label)
|
||||
- TAB character
|
||||
- Binary presence/absence code (1=present, 0=absent)
|
||||
- NO SPACES in the binary code
|
||||
- NO SPACES in species names (use underscores)
|
||||
|
||||
3. **Common errors to avoid**:
|
||||
- Using spaces instead of tabs
|
||||
- Spaces within binary codes
|
||||
- Species names with spaces
|
||||
- Mismatch between species names in tree and geography file
|
||||
- Wrong number of digits in binary code
|
||||
|
||||
**Example file:**
|
||||
```
|
||||
5 3 (A B C)
|
||||
Sp_alpha 011
|
||||
Sp_beta 010
|
||||
Sp_gamma 111
|
||||
Sp_delta 100
|
||||
Sp_epsilon 001
|
||||
```
|
||||
|
||||
## Key Parameters and Settings
|
||||
|
||||
### max_range_size
|
||||
|
||||
Maximum number of areas a species can occupy simultaneously.
|
||||
|
||||
- **Default**: Often set to number of areas, or number of areas - 1
|
||||
- **Impact**: Larger values = more possible states = longer computation
|
||||
- **Recommendation**: Set based on biological realism
|
||||
|
||||
### include_null_range
|
||||
|
||||
Whether to include the "null range" (species extinct everywhere).
|
||||
|
||||
- **Default**: TRUE
|
||||
- **Purpose**: Allows extinction along branches
|
||||
- **Recommendation**: Usually keep TRUE
|
||||
|
||||
### force_sparse
|
||||
|
||||
Use sparse matrix operations for speed.
|
||||
|
||||
- **Default**: FALSE
|
||||
- **When to use**: Large state spaces (many areas)
|
||||
- **Note**: May cause numerical issues
|
||||
|
||||
### speedup
|
||||
|
||||
Various speedup options.
|
||||
|
||||
- **Default**: TRUE
|
||||
- **Recommendation**: Usually keep TRUE
|
||||
|
||||
### use_optimx
|
||||
|
||||
Use optimx for parameter optimization.
|
||||
|
||||
- **Default**: TRUE
|
||||
- **Benefit**: More robust optimization
|
||||
- **Recommendation**: Keep TRUE
|
||||
|
||||
### calc_ancprobs
|
||||
|
||||
Calculate ancestral state probabilities.
|
||||
|
||||
- **Default**: FALSE
|
||||
- **Must set to TRUE** if you want ancestral range estimates
|
||||
- **Impact**: Adds computational time
|
||||
|
||||
## Plotting Functions
|
||||
|
||||
### plot_BioGeoBEARS_results()
|
||||
|
||||
Main function for visualizing results.
|
||||
|
||||
**Key parameters:**
|
||||
|
||||
- `plotwhat`: "pie" (probability distributions) or "text" (ML states)
|
||||
- `tipcex`: Tip label text size
|
||||
- `statecex`: Node state text/pie chart size
|
||||
- `splitcex`: Split state text/pie size (at corners)
|
||||
- `titlecex`: Title text size
|
||||
- `plotsplits`: Show cladogenetic events (TRUE/FALSE)
|
||||
- `include_null_range`: Match analysis setting
|
||||
- `label.offset`: Distance of tip labels from tree
|
||||
- `cornercoords_loc`: Directory with corner coordinate files
|
||||
|
||||
**Color scheme:**
|
||||
|
||||
- Single areas: Bright primary colors
|
||||
- Multi-area ranges: Blended colors
|
||||
- All areas: White
|
||||
- Colors automatically assigned and mixed
|
||||
|
||||
## Biogeographical Stochastic Mapping (BSM)
|
||||
|
||||
Extension of BioGeoBEARS that simulates stochastic histories:
|
||||
|
||||
- Generates multiple possible biogeographic histories
|
||||
- Accounts for uncertainty in ancestral ranges
|
||||
- Allows visualization of range evolution dynamics
|
||||
- More computationally intensive
|
||||
|
||||
Not covered in basic workflow but available in package.
|
||||
|
||||
## Common Analysis Workflow
|
||||
|
||||
1. **Prepare inputs**
|
||||
- Phylogenetic tree (Newick)
|
||||
- Geography file (PHYLIP format)
|
||||
- Validate both files
|
||||
|
||||
2. **Setup analysis**
|
||||
- Define max_range_size
|
||||
- Load tree and geography data
|
||||
- Create state space
|
||||
|
||||
3. **Fit models**
|
||||
- DEC, DIVALIKE, BAYAREALIKE
|
||||
- With and without +J
|
||||
- 6 models total is standard
|
||||
|
||||
4. **Compare models**
|
||||
- AIC/AICc scores
|
||||
- AIC weights
|
||||
- LRT for nested comparisons
|
||||
|
||||
5. **Visualize best model**
|
||||
- Pie charts for probabilities
|
||||
- Text labels for ML states
|
||||
- Annotate with split events
|
||||
|
||||
6. **Interpret results**
|
||||
- Ancestral ranges
|
||||
- Dispersal patterns
|
||||
- Speciation modes (if using +J)
|
||||
|
||||
## Interpretation Guidelines
|
||||
|
||||
### Dispersal rate (d)
|
||||
|
||||
- **High d**: Frequent range expansions
|
||||
- **Low d**: Species mostly stay in current ranges
|
||||
- **Units**: Expected dispersal events per lineage per time unit
|
||||
|
||||
### Extinction rate (e)
|
||||
|
||||
- **High e**: Ranges frequently contract
|
||||
- **Low e**: Stable occupancy once established
|
||||
- **Relative to d**: d/e ratio indicates dispersal vs. contraction tendency
|
||||
|
||||
### Founder-event rate (j)
|
||||
|
||||
- **High j**: Jump dispersal important in clade evolution
|
||||
- **Low j** (but model still better): Minor role but statistically supported
|
||||
- **j = 0** (in +J model): Founder events not supported
|
||||
|
||||
### Model selection insights
|
||||
|
||||
- **DEC favored**: Balanced dispersal, extinction, and vicariance
|
||||
- **DIVALIKE favored**: Vicariance-driven diversification
|
||||
- **BAYAREALIKE favored**: Sympatric speciation and dispersal
|
||||
- **+J improves fit**: Founder-event speciation may be important
|
||||
|
||||
## Computational Considerations
|
||||
|
||||
### Runtime factors
|
||||
|
||||
- **Number of tips**: Polynomial scaling
|
||||
- **Number of areas**: Exponential scaling in state space
|
||||
- **max_range_size**: Major impact (reduces state space)
|
||||
- **Tree depth**: Linear scaling
|
||||
|
||||
### Memory usage
|
||||
|
||||
- Large trees + many areas can require substantial RAM
|
||||
- Sparse matrices help but have trade-offs
|
||||
|
||||
### Optimization issues
|
||||
|
||||
- Complex likelihood surfaces
|
||||
- Multiple local optima possible
|
||||
- May need multiple optimization runs
|
||||
- Check parameter estimates for sensibility
|
||||
|
||||
## Citations
|
||||
|
||||
**Main BioGeoBEARS reference:**
|
||||
Matzke, N. J. (2013). Probabilistic historical biogeography: new models for founder-event speciation, imperfect detection, and fossils allow improved accuracy and model-testing. *Frontiers of Biogeography*, 5(4), 242-248.
|
||||
|
||||
**LAGRANGE (DEC model origin):**
|
||||
Ree, R. H., & Smith, S. A. (2008). Maximum likelihood inference of geographic range evolution by dispersal, local extinction, and cladogenesis. *Systematic Biology*, 57(1), 4-14.
|
||||
|
||||
**+J parameter discussion:**
|
||||
Ree, R. H., & Sanmartín, I. (2018). Conceptual and statistical problems with the DEC+J model of founder-event speciation and its comparison with DEC via model selection. *Journal of Biogeography*, 45(4), 741-749.
|
||||
|
||||
**Model comparison best practices:**
|
||||
Burnham, K. P., & Anderson, D. R. (2002). *Model Selection and Multimodel Inference: A Practical Information-Theoretic Approach* (2nd ed.). Springer.
|
||||
|
||||
## Further Resources
|
||||
|
||||
- **BioGeoBEARS wiki**: http://phylo.wikidot.com/biogeobears
|
||||
- **GitHub repository**: https://github.com/nmatzke/BioGeoBEARS
|
||||
- **Google Group**: biogeobears@googlegroups.com
|
||||
- **Tutorial scripts**: Available in package `inst/extdata/examples/`
|
||||
404
skills/biogeobears/scripts/biogeobears_analysis_template.Rmd
Normal file
404
skills/biogeobears/scripts/biogeobears_analysis_template.Rmd
Normal file
@@ -0,0 +1,404 @@
|
||||
---
|
||||
title: "BioGeoBEARS Biogeographic Analysis"
|
||||
author: "Generated by Claude Code"
|
||||
date: "`r Sys.Date()`"
|
||||
output:
|
||||
html_document:
|
||||
toc: true
|
||||
toc_float: true
|
||||
code_folding: show
|
||||
theme: flatly
|
||||
params:
|
||||
tree_file: "tree.nwk"
|
||||
geog_file: "geography.data"
|
||||
max_range_size: 4
|
||||
models: "DEC,DEC+J,DIVALIKE,DIVALIKE+J"
|
||||
output_dir: "results"
|
||||
---
|
||||
|
||||
```{r setup, include=FALSE}
|
||||
knitr::opts_chunk$set(echo = TRUE, warning = FALSE, message = FALSE)
|
||||
library(BioGeoBEARS)
|
||||
library(ape)
|
||||
library(knitr)
|
||||
library(kableExtra)
|
||||
```
|
||||
|
||||
# Analysis Parameters
|
||||
|
||||
```{r parameters, echo=FALSE}
|
||||
params_df <- data.frame(
|
||||
Parameter = c("Tree file", "Geography file", "Max range size", "Models to test", "Output directory"),
|
||||
Value = c(params$tree_file, params$geog_file, params$max_range_size, params$models, params$output_dir)
|
||||
)
|
||||
|
||||
kable(params_df, caption = "Analysis Parameters") %>%
|
||||
kable_styling(bootstrap_options = c("striped", "hover"))
|
||||
```
|
||||
|
||||
# Input Data
|
||||
|
||||
## Phylogenetic Tree
|
||||
|
||||
```{r load-tree}
|
||||
trfn <- params$tree_file
|
||||
tr <- read.tree(trfn)
|
||||
|
||||
cat(paste("Number of tips:", length(tr$tip.label), "\n"))
|
||||
cat(paste("Tree is rooted:", is.rooted(tr), "\n"))
|
||||
cat(paste("Tree is ultrametric:", is.ultrametric(tr), "\n"))
|
||||
|
||||
# Plot tree
|
||||
plot(tr, cex = 0.6, main = "Input Phylogeny")
|
||||
```
|
||||
|
||||
## Geographic Distribution Data
|
||||
|
||||
```{r load-geography}
|
||||
geogfn <- params$geog_file
|
||||
tipranges <- getranges_from_LagrangePHYLIP(lgdata_fn = geogfn)
|
||||
|
||||
cat(paste("Number of species:", nrow(tipranges@df), "\n"))
|
||||
cat(paste("Number of areas:", ncol(tipranges@df), "\n"))
|
||||
cat(paste("Area names:", paste(names(tipranges@df), collapse = ", "), "\n\n"))
|
||||
|
||||
# Display geography matrix
|
||||
kable(tipranges@df, caption = "Species Distribution Matrix (1 = present, 0 = absent)") %>%
|
||||
kable_styling(bootstrap_options = c("striped", "hover"), font_size = 10) %>%
|
||||
scroll_box(height = "400px")
|
||||
```
|
||||
|
||||
## State Space Setup
|
||||
|
||||
```{r state-space}
|
||||
max_range_size <- params$max_range_size
|
||||
numareas <- ncol(tipranges@df)
|
||||
|
||||
num_states <- numstates_from_numareas(numareas = numareas,
|
||||
maxareas = max_range_size,
|
||||
include_null_range = TRUE)
|
||||
|
||||
cat(paste("Maximum range size:", max_range_size, "\n"))
|
||||
cat(paste("Number of possible states:", num_states, "\n"))
|
||||
```
|
||||
|
||||
# Model Fitting
|
||||
|
||||
```{r setup-output}
|
||||
# Create output directory
|
||||
if (!dir.exists(params$output_dir)) {
|
||||
dir.create(params$output_dir, recursive = TRUE)
|
||||
}
|
||||
|
||||
# Parse models to run
|
||||
models_to_run <- unlist(strsplit(params$models, ","))
|
||||
models_to_run <- trimws(models_to_run)
|
||||
|
||||
cat("Models to fit:\n")
|
||||
for (model in models_to_run) {
|
||||
cat(paste(" -", model, "\n"))
|
||||
}
|
||||
```
|
||||
|
||||
```{r model-fitting, results='hide'}
|
||||
# Storage for results
|
||||
results_list <- list()
|
||||
model_comparison <- data.frame(
|
||||
Model = character(),
|
||||
LnL = numeric(),
|
||||
nParams = integer(),
|
||||
AIC = numeric(),
|
||||
AICc = numeric(),
|
||||
d = numeric(),
|
||||
e = numeric(),
|
||||
j = numeric(),
|
||||
stringsAsFactors = FALSE
|
||||
)
|
||||
|
||||
# Helper function to setup and run a model
|
||||
run_biogeobears_model <- function(model_name, BioGeoBEARS_run_object) {
|
||||
cat(paste("\n\nFitting model:", model_name, "\n"))
|
||||
|
||||
# Configure model based on name
|
||||
if (grepl("DEC", model_name)) {
|
||||
# DEC model (default settings)
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["s","type"] = "free"
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["v","type"] = "free"
|
||||
} else if (grepl("DIVALIKE", model_name)) {
|
||||
# DIVALIKE model (vicariance only, no subset sympatry)
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["s","type"] = "fixed"
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["s","init"] = 0.0
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["s","est"] = 0.0
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["v","type"] = "free"
|
||||
} else if (grepl("BAYAREALIKE", model_name)) {
|
||||
# BAYAREALIKE model (sympatry only, no vicariance)
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["s","type"] = "free"
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["v","type"] = "fixed"
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["v","init"] = 0.0
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["v","est"] = 0.0
|
||||
}
|
||||
|
||||
# Add +J parameter if specified
|
||||
if (grepl("\\+J", model_name)) {
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["j","type"] = "free"
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["j","init"] = 0.01
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["j","est"] = 0.01
|
||||
} else {
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["j","type"] = "fixed"
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["j","init"] = 0.0
|
||||
BioGeoBEARS_run_object$BioGeoBEARS_model_object@params_table["j","est"] = 0.0
|
||||
}
|
||||
|
||||
# Run optimization
|
||||
res <- bears_optim_run(BioGeoBEARS_run_object)
|
||||
|
||||
return(res)
|
||||
}
|
||||
|
||||
# Base run object setup
|
||||
BioGeoBEARS_run_object <- define_BioGeoBEARS_run()
|
||||
BioGeoBEARS_run_object$trfn <- trfn
|
||||
BioGeoBEARS_run_object$geogfn <- geogfn
|
||||
BioGeoBEARS_run_object$max_range_size <- max_range_size
|
||||
BioGeoBEARS_run_object$min_branchlength <- 0.000001
|
||||
BioGeoBEARS_run_object$include_null_range <- TRUE
|
||||
BioGeoBEARS_run_object$force_sparse <- FALSE
|
||||
BioGeoBEARS_run_object$speedup <- TRUE
|
||||
BioGeoBEARS_run_object$use_optimx <- TRUE
|
||||
BioGeoBEARS_run_object$calc_ancprobs <- TRUE
|
||||
BioGeoBEARS_run_object <- readfiles_BioGeoBEARS_run(BioGeoBEARS_run_object)
|
||||
BioGeoBEARS_run_object <- calc_loglike_sp(BioGeoBEARS_run_object)
|
||||
|
||||
# Fit each model
|
||||
for (model in models_to_run) {
|
||||
tryCatch({
|
||||
res <- run_biogeobears_model(model, BioGeoBEARS_run_object)
|
||||
results_list[[model]] <- res
|
||||
|
||||
# Save result
|
||||
save(res, file = file.path(params$output_dir, paste0(model, "_result.Rdata")))
|
||||
|
||||
# Extract parameters for comparison
|
||||
params_table <- res$outputs@params_table
|
||||
model_comparison <- rbind(model_comparison, data.frame(
|
||||
Model = model,
|
||||
LnL = res$outputs@loglikelihood,
|
||||
nParams = sum(params_table$type == "free"),
|
||||
AIC = res$outputs@AIC,
|
||||
AICc = res$outputs@AICc,
|
||||
d = params_table["d", "est"],
|
||||
e = params_table["e", "est"],
|
||||
j = params_table["j", "est"],
|
||||
stringsAsFactors = FALSE
|
||||
))
|
||||
}, error = function(e) {
|
||||
cat(paste("Error fitting model", model, ":", e$message, "\n"))
|
||||
})
|
||||
}
|
||||
```
|
||||
|
||||
# Model Comparison
|
||||
|
||||
```{r model-comparison}
|
||||
# Calculate AIC weights
|
||||
if (nrow(model_comparison) > 0) {
|
||||
model_comparison$delta_AIC <- model_comparison$AIC - min(model_comparison$AIC)
|
||||
model_comparison$AIC_weight <- exp(-0.5 * model_comparison$delta_AIC) /
|
||||
sum(exp(-0.5 * model_comparison$delta_AIC))
|
||||
|
||||
# Sort by AIC
|
||||
model_comparison <- model_comparison[order(model_comparison$AIC), ]
|
||||
|
||||
kable(model_comparison, digits = 3,
|
||||
caption = "Model Comparison (sorted by AIC)") %>%
|
||||
kable_styling(bootstrap_options = c("striped", "hover")) %>%
|
||||
row_spec(1, bold = TRUE, background = "#d4edda") # Highlight best model
|
||||
|
||||
# Model selection summary
|
||||
best_model <- model_comparison$Model[1]
|
||||
cat(paste("\n\nBest model by AIC:", best_model, "\n"))
|
||||
cat(paste("AIC weight:", round(model_comparison$AIC_weight[1], 3), "\n"))
|
||||
}
|
||||
```
|
||||
|
||||
# Ancestral Range Reconstruction
|
||||
|
||||
## Best Model: `r if(exists('best_model')) best_model else 'TBD'`
|
||||
|
||||
```{r plot-best-model, fig.width=10, fig.height=12}
|
||||
if (exists('best_model') && best_model %in% names(results_list)) {
|
||||
res_best <- results_list[[best_model]]
|
||||
|
||||
# Create plots directory
|
||||
plots_dir <- file.path(params$output_dir, "plots")
|
||||
if (!dir.exists(plots_dir)) {
|
||||
dir.create(plots_dir, recursive = TRUE)
|
||||
}
|
||||
|
||||
# Plot with pie charts
|
||||
pdf(file.path(plots_dir, paste0(best_model, "_pie.pdf")), width = 10, height = 12)
|
||||
|
||||
analysis_titletxt <- paste("BioGeoBEARS:", best_model)
|
||||
|
||||
plot_BioGeoBEARS_results(
|
||||
results_object = res_best,
|
||||
analysis_titletxt = analysis_titletxt,
|
||||
addl_params = list("j"),
|
||||
plotwhat = "pie",
|
||||
label.offset = 0.5,
|
||||
tipcex = 0.7,
|
||||
statecex = 0.7,
|
||||
splitcex = 0.6,
|
||||
titlecex = 0.8,
|
||||
plotsplits = TRUE,
|
||||
include_null_range = TRUE,
|
||||
tr = tr,
|
||||
tipranges = tipranges
|
||||
)
|
||||
|
||||
dev.off()
|
||||
|
||||
# Also create text plot
|
||||
pdf(file.path(plots_dir, paste0(best_model, "_text.pdf")), width = 10, height = 12)
|
||||
|
||||
plot_BioGeoBEARS_results(
|
||||
results_object = res_best,
|
||||
analysis_titletxt = analysis_titletxt,
|
||||
addl_params = list("j"),
|
||||
plotwhat = "text",
|
||||
label.offset = 0.5,
|
||||
tipcex = 0.7,
|
||||
statecex = 0.7,
|
||||
splitcex = 0.6,
|
||||
titlecex = 0.8,
|
||||
plotsplits = TRUE,
|
||||
include_null_range = TRUE,
|
||||
tr = tr,
|
||||
tipranges = tipranges
|
||||
)
|
||||
|
||||
dev.off()
|
||||
|
||||
# Display in notebook (pie chart version)
|
||||
plot_BioGeoBEARS_results(
|
||||
results_object = res_best,
|
||||
analysis_titletxt = analysis_titletxt,
|
||||
addl_params = list("j"),
|
||||
plotwhat = "pie",
|
||||
label.offset = 0.5,
|
||||
tipcex = 0.7,
|
||||
statecex = 0.7,
|
||||
splitcex = 0.6,
|
||||
titlecex = 0.8,
|
||||
plotsplits = TRUE,
|
||||
include_null_range = TRUE,
|
||||
tr = tr,
|
||||
tipranges = tipranges
|
||||
)
|
||||
|
||||
cat(paste("\n\nPlots saved to:", plots_dir, "\n"))
|
||||
}
|
||||
```
|
||||
|
||||
# Parameter Estimates
|
||||
|
||||
```{r parameter-estimates, fig.width=10, fig.height=6}
|
||||
if (nrow(model_comparison) > 0) {
|
||||
# Extract base models (without +J)
|
||||
base_models <- model_comparison[!grepl("\\+J", model_comparison$Model), ]
|
||||
j_models <- model_comparison[grepl("\\+J", model_comparison$Model), ]
|
||||
|
||||
par(mfrow = c(1, 3))
|
||||
|
||||
# Plot d (dispersal) estimates
|
||||
barplot(model_comparison$d, names.arg = model_comparison$Model,
|
||||
main = "Dispersal Rate (d)", ylab = "Rate", las = 2, cex.names = 0.8,
|
||||
col = ifelse(model_comparison$Model == best_model, "darkgreen", "lightblue"))
|
||||
|
||||
# Plot e (extinction) estimates
|
||||
barplot(model_comparison$e, names.arg = model_comparison$Model,
|
||||
main = "Extinction Rate (e)", ylab = "Rate", las = 2, cex.names = 0.8,
|
||||
col = ifelse(model_comparison$Model == best_model, "darkgreen", "lightblue"))
|
||||
|
||||
# Plot j (founder-event) estimates for +J models
|
||||
j_vals <- model_comparison$j
|
||||
j_vals[j_vals == 0] <- NA
|
||||
barplot(j_vals, names.arg = model_comparison$Model,
|
||||
main = "Founder-event Rate (j)", ylab = "Rate", las = 2, cex.names = 0.8,
|
||||
col = ifelse(model_comparison$Model == best_model, "darkgreen", "lightblue"))
|
||||
}
|
||||
```
|
||||
|
||||
# Likelihood Ratio Tests
|
||||
|
||||
```{r lrt-tests}
|
||||
# Compare models with and without +J
|
||||
if (nrow(model_comparison) > 0) {
|
||||
lrt_results <- data.frame(
|
||||
Comparison = character(),
|
||||
Model1 = character(),
|
||||
Model2 = character(),
|
||||
LRT_statistic = numeric(),
|
||||
df = integer(),
|
||||
p_value = numeric(),
|
||||
stringsAsFactors = FALSE
|
||||
)
|
||||
|
||||
base_model_names <- c("DEC", "DIVALIKE", "BAYAREALIKE")
|
||||
|
||||
for (base in base_model_names) {
|
||||
j_model <- paste0(base, "+J")
|
||||
|
||||
if (base %in% model_comparison$Model && j_model %in% model_comparison$Model) {
|
||||
lnl_base <- model_comparison[model_comparison$Model == base, "LnL"]
|
||||
lnl_j <- model_comparison[model_comparison$Model == j_model, "LnL"]
|
||||
|
||||
lrt_stat <- 2 * (lnl_j - lnl_base)
|
||||
df <- 1 # One additional parameter (j)
|
||||
p_val <- pchisq(lrt_stat, df = df, lower.tail = FALSE)
|
||||
|
||||
lrt_results <- rbind(lrt_results, data.frame(
|
||||
Comparison = paste(base, "vs", j_model),
|
||||
Model1 = base,
|
||||
Model2 = j_model,
|
||||
LRT_statistic = lrt_stat,
|
||||
df = df,
|
||||
p_value = p_val,
|
||||
stringsAsFactors = FALSE
|
||||
))
|
||||
}
|
||||
}
|
||||
|
||||
if (nrow(lrt_results) > 0) {
|
||||
lrt_results$Significant <- ifelse(lrt_results$p_value < 0.05, "Yes*", "No")
|
||||
|
||||
kable(lrt_results, digits = 4,
|
||||
caption = "Likelihood Ratio Tests (nested model comparisons)") %>%
|
||||
kable_styling(bootstrap_options = c("striped", "hover"))
|
||||
|
||||
cat("\n* p < 0.05 indicates significant improvement with +J parameter\n")
|
||||
}
|
||||
}
|
||||
```
|
||||
|
||||
# Session Info
|
||||
|
||||
```{r session-info}
|
||||
sessionInfo()
|
||||
```
|
||||
|
||||
# Outputs
|
||||
|
||||
All results have been saved to: **`r params$output_dir`**
|
||||
|
||||
Files generated:
|
||||
|
||||
- `[MODEL]_result.Rdata` - R data files with complete model results
|
||||
- `plots/[MODEL]_pie.pdf` - Phylogeny with pie charts showing ancestral range probabilities
|
||||
- `plots/[MODEL]_text.pdf` - Phylogeny with text labels showing most likely ancestral ranges
|
||||
- `biogeobears_analysis_template.html` - This HTML report
|
||||
|
||||
To load a saved result in R:
|
||||
```r
|
||||
load("results/DEC+J_result.Rdata")
|
||||
```
|
||||
299
skills/biogeobears/scripts/validate_geography_file.py
Executable file
299
skills/biogeobears/scripts/validate_geography_file.py
Executable file
@@ -0,0 +1,299 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Validates and optionally reformats a BioGeoBEARS geography file.
|
||||
|
||||
Geography files must follow the PHYLIP-like format:
|
||||
Line 1: n_species [TAB] n_areas [TAB] (area1 area2 area3 ...)
|
||||
Lines 2+: species_name [TAB] binary_string (e.g., 011 for absent in area1, present in area2 and area3)
|
||||
|
||||
Common errors:
|
||||
- Spaces instead of tabs
|
||||
- Spaces in species names
|
||||
- Spaces within binary strings
|
||||
- Species names not matching tree tip labels
|
||||
"""
|
||||
|
||||
import sys
|
||||
import argparse
|
||||
import re
|
||||
from pathlib import Path
|
||||
|
||||
|
||||
def validate_geography_file(filepath, tree_tips=None):
|
||||
"""
|
||||
Validate geography file format.
|
||||
|
||||
Args:
|
||||
filepath: Path to geography file
|
||||
tree_tips: Optional set of tree tip labels to validate against
|
||||
|
||||
Returns:
|
||||
dict with validation results and any errors/warnings
|
||||
"""
|
||||
errors = []
|
||||
warnings = []
|
||||
info = {}
|
||||
|
||||
with open(filepath, 'r') as f:
|
||||
lines = [line.rstrip('\n\r') for line in f.readlines()]
|
||||
|
||||
if not lines:
|
||||
errors.append("File is empty")
|
||||
return {'valid': False, 'errors': errors, 'warnings': warnings, 'info': info}
|
||||
|
||||
# Parse header line
|
||||
header = lines[0]
|
||||
if '\t' not in header:
|
||||
errors.append("Line 1: Missing tab delimiter (should be: n_species [TAB] n_areas [TAB] (area_names))")
|
||||
else:
|
||||
parts = header.split('\t')
|
||||
if len(parts) < 3:
|
||||
errors.append("Line 1: Expected format 'n_species [TAB] n_areas [TAB] (area_names)'")
|
||||
else:
|
||||
try:
|
||||
n_species = int(parts[0])
|
||||
n_areas = int(parts[1])
|
||||
|
||||
# Parse area names
|
||||
area_part = parts[2].strip()
|
||||
if not (area_part.startswith('(') and area_part.endswith(')')):
|
||||
errors.append("Line 1: Area names should be in parentheses: (A B C)")
|
||||
else:
|
||||
areas = area_part[1:-1].split()
|
||||
if len(areas) != n_areas:
|
||||
errors.append(f"Line 1: Declared {n_areas} areas but found {len(areas)} area names")
|
||||
|
||||
info['n_species'] = n_species
|
||||
info['n_areas'] = n_areas
|
||||
info['areas'] = areas
|
||||
|
||||
# Validate species lines
|
||||
species_found = []
|
||||
for i, line in enumerate(lines[1:], start=2):
|
||||
if not line.strip():
|
||||
continue
|
||||
|
||||
if '\t' not in line:
|
||||
errors.append(f"Line {i}: Missing tab between species name and binary code")
|
||||
continue
|
||||
|
||||
parts = line.split('\t')
|
||||
if len(parts) != 2:
|
||||
errors.append(f"Line {i}: Expected exactly one tab between species name and binary code")
|
||||
continue
|
||||
|
||||
species_name = parts[0]
|
||||
binary_code = parts[1]
|
||||
|
||||
# Check for spaces in species name
|
||||
if ' ' in species_name:
|
||||
errors.append(f"Line {i}: Species name '{species_name}' contains spaces (use underscores instead)")
|
||||
|
||||
# Check for spaces in binary code
|
||||
if ' ' in binary_code or '\t' in binary_code:
|
||||
errors.append(f"Line {i}: Binary code '{binary_code}' contains spaces or tabs (should be like '011' with no spaces)")
|
||||
|
||||
# Check binary code length
|
||||
if len(binary_code) != n_areas:
|
||||
errors.append(f"Line {i}: Binary code length ({len(binary_code)}) doesn't match number of areas ({n_areas})")
|
||||
|
||||
# Check binary code characters
|
||||
if not all(c in '01' for c in binary_code):
|
||||
errors.append(f"Line {i}: Binary code contains invalid characters (only 0 and 1 allowed)")
|
||||
|
||||
species_found.append(species_name)
|
||||
|
||||
# Check species count
|
||||
if len(species_found) != n_species:
|
||||
warnings.append(f"Header declares {n_species} species but found {len(species_found)} data lines")
|
||||
|
||||
info['species'] = species_found
|
||||
|
||||
# Check against tree tips if provided
|
||||
if tree_tips:
|
||||
species_set = set(species_found)
|
||||
tree_set = set(tree_tips)
|
||||
|
||||
missing_in_tree = species_set - tree_set
|
||||
missing_in_geog = tree_set - species_set
|
||||
|
||||
if missing_in_tree:
|
||||
errors.append(f"Species in geography file but not in tree: {', '.join(sorted(missing_in_tree))}")
|
||||
if missing_in_geog:
|
||||
errors.append(f"Species in tree but not in geography file: {', '.join(sorted(missing_in_geog))}")
|
||||
|
||||
except ValueError:
|
||||
errors.append("Line 1: First two fields must be integers (n_species and n_areas)")
|
||||
|
||||
return {
|
||||
'valid': len(errors) == 0,
|
||||
'errors': errors,
|
||||
'warnings': warnings,
|
||||
'info': info
|
||||
}
|
||||
|
||||
|
||||
def reformat_geography_file(input_path, output_path, delimiter=','):
|
||||
"""
|
||||
Attempt to reformat a geography file from common formats.
|
||||
|
||||
Args:
|
||||
input_path: Path to input file
|
||||
output_path: Path for output file
|
||||
delimiter: Delimiter used in input file (default: comma)
|
||||
"""
|
||||
with open(input_path, 'r') as f:
|
||||
lines = [line.strip() for line in f.readlines()]
|
||||
|
||||
# Detect if first line is a header
|
||||
header_line = lines[0]
|
||||
has_header = not header_line[0].isdigit()
|
||||
|
||||
if has_header:
|
||||
# Parse area names from header
|
||||
parts = header_line.split(delimiter)
|
||||
species_col = parts[0]
|
||||
area_names = [p.strip() for p in parts[1:]]
|
||||
data_lines = lines[1:]
|
||||
else:
|
||||
# No header, infer from first data line
|
||||
parts = lines[0].split(delimiter)
|
||||
n_areas = len(parts) - 1
|
||||
area_names = [chr(65 + i) for i in range(n_areas)] # A, B, C, ...
|
||||
data_lines = lines
|
||||
|
||||
# Parse species data
|
||||
species_data = []
|
||||
for line in data_lines:
|
||||
if not line:
|
||||
continue
|
||||
parts = line.split(delimiter)
|
||||
if len(parts) < 2:
|
||||
continue
|
||||
|
||||
species_name = parts[0].strip().replace(' ', '_')
|
||||
presence = ''.join(['1' if p.strip() in ['1', 'present', 'Present', 'TRUE', 'True'] else '0'
|
||||
for p in parts[1:]])
|
||||
species_data.append((species_name, presence))
|
||||
|
||||
# Write output
|
||||
with open(output_path, 'w') as f:
|
||||
# Header line
|
||||
n_species = len(species_data)
|
||||
n_areas = len(area_names)
|
||||
f.write(f"{n_species}\t{n_areas}\t({' '.join(area_names)})\n")
|
||||
|
||||
# Species lines
|
||||
for species_name, binary_code in species_data:
|
||||
f.write(f"{species_name}\t{binary_code}\n")
|
||||
|
||||
print(f"Reformatted {n_species} species across {n_areas} areas")
|
||||
print(f"Output written to: {output_path}")
|
||||
|
||||
|
||||
def main():
|
||||
parser = argparse.ArgumentParser(
|
||||
description='Validate and reformat BioGeoBEARS geography files',
|
||||
formatter_class=argparse.RawDescriptionHelpFormatter,
|
||||
epilog="""
|
||||
Examples:
|
||||
# Validate a geography file
|
||||
python validate_geography_file.py input.txt --validate
|
||||
|
||||
# Reformat from CSV to PHYLIP format
|
||||
python validate_geography_file.py input.csv --reformat -o output.data
|
||||
|
||||
# Reformat with tab delimiter
|
||||
python validate_geography_file.py input.txt --reformat --delimiter tab -o output.data
|
||||
"""
|
||||
)
|
||||
|
||||
parser.add_argument('input', help='Input geography file')
|
||||
parser.add_argument('--validate', action='store_true',
|
||||
help='Validate the file format')
|
||||
parser.add_argument('--reformat', action='store_true',
|
||||
help='Reformat file to BioGeoBEARS format')
|
||||
parser.add_argument('-o', '--output',
|
||||
help='Output file path (required for --reformat)')
|
||||
parser.add_argument('--delimiter', default=',',
|
||||
help='Delimiter in input file (default: comma). Use "tab" for tab-delimited.')
|
||||
parser.add_argument('--tree',
|
||||
help='Newick tree file to validate species names against')
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
if args.delimiter.lower() == 'tab':
|
||||
args.delimiter = '\t'
|
||||
|
||||
# Parse tree tips if provided
|
||||
tree_tips = None
|
||||
if args.tree:
|
||||
try:
|
||||
with open(args.tree, 'r') as f:
|
||||
tree_string = f.read().strip()
|
||||
# Extract tip labels using regex
|
||||
tree_tips = re.findall(r'([^(),:\s]+):', tree_string)
|
||||
if not tree_tips:
|
||||
tree_tips = re.findall(r'([^(),:\s]+)[,)]', tree_string)
|
||||
print(f"Found {len(tree_tips)} tips in tree file")
|
||||
except Exception as e:
|
||||
print(f"Warning: Could not parse tree file: {e}")
|
||||
|
||||
if args.validate:
|
||||
result = validate_geography_file(args.input, tree_tips)
|
||||
|
||||
print(f"\nValidation Results for: {args.input}")
|
||||
print("=" * 60)
|
||||
|
||||
if result['info']:
|
||||
print(f"\nFile Info:")
|
||||
print(f" Species: {result['info'].get('n_species', 'unknown')}")
|
||||
print(f" Areas: {result['info'].get('n_areas', 'unknown')}")
|
||||
if 'areas' in result['info']:
|
||||
print(f" Area names: {', '.join(result['info']['areas'])}")
|
||||
|
||||
if result['warnings']:
|
||||
print(f"\nWarnings ({len(result['warnings'])}):")
|
||||
for warning in result['warnings']:
|
||||
print(f" ⚠️ {warning}")
|
||||
|
||||
if result['errors']:
|
||||
print(f"\nErrors ({len(result['errors'])}):")
|
||||
for error in result['errors']:
|
||||
print(f" ❌ {error}")
|
||||
else:
|
||||
print(f"\n✅ File is valid!")
|
||||
|
||||
return 0 if result['valid'] else 1
|
||||
|
||||
elif args.reformat:
|
||||
if not args.output:
|
||||
print("Error: --output required when using --reformat")
|
||||
return 1
|
||||
|
||||
try:
|
||||
reformat_geography_file(args.input, args.output, args.delimiter)
|
||||
|
||||
# Validate reformatted file
|
||||
result = validate_geography_file(args.output, tree_tips)
|
||||
if result['valid']:
|
||||
print("✅ Reformatted file is valid!")
|
||||
else:
|
||||
print("\n⚠️ Reformatted file has validation errors:")
|
||||
for error in result['errors']:
|
||||
print(f" ❌ {error}")
|
||||
return 1
|
||||
|
||||
except Exception as e:
|
||||
print(f"Error during reformatting: {e}")
|
||||
return 1
|
||||
|
||||
else:
|
||||
parser.print_help()
|
||||
return 1
|
||||
|
||||
return 0
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
sys.exit(main())
|
||||
12
skills/phylo_from_buscos/.skillignore
Normal file
12
skills/phylo_from_buscos/.skillignore
Normal file
@@ -0,0 +1,12 @@
|
||||
# Exclude development materials from skill packaging
|
||||
info_to_craft_skill/
|
||||
|
||||
# Exclude GitHub documentation (not needed in skill package)
|
||||
README.md
|
||||
|
||||
# Exclude local settings
|
||||
.claude/
|
||||
|
||||
# Exclude git files
|
||||
.git/
|
||||
.gitignore
|
||||
99
skills/phylo_from_buscos/README.md
Normal file
99
skills/phylo_from_buscos/README.md
Normal file
@@ -0,0 +1,99 @@
|
||||
# BUSCO-based Phylogenomics Skill
|
||||
|
||||
A Claude Code skills for phylogenomic analyses, created by Bruno de Medeiros (Field Museum) based on code initially written by Paul Frandsen (Brigham Young University)
|
||||
|
||||
It generate a complete phylogenetic workflow from genome assemblies using BUSCO/compleasm-based single-copy orthologs.
|
||||
|
||||
**Features:**
|
||||
- Supports local genome files and NCBI accessions (BioProjects/Assemblies)
|
||||
- Generates scheduler-specific scripts (SLURM, PBS, cloud, local)
|
||||
- Uses modern tools (compleasm, MAFFT, IQ-TREE, ASTRAL)
|
||||
- Multiple alignment trimming options
|
||||
- Both concatenation and coalescent approaches
|
||||
- Quality control with recommendations
|
||||
- Writes a draft methods paragraph describing the pipeline for publications
|
||||
|
||||
**Use when you need to:**
|
||||
- Build phylogenetic trees from multiple genome assemblies
|
||||
- Extract and align single-copy orthologs across genomes
|
||||
- Download genomes from NCBI by accession
|
||||
- Generate ready-to-run scripts for your computing environment
|
||||
|
||||
## Installation
|
||||
See README on the repository root folder for plugin installation.
|
||||
|
||||
|
||||
## Usage
|
||||
|
||||
Once installed, simply describe your phylogenomics task:
|
||||
|
||||
```
|
||||
I need to generate a phylogeny from 20 genome assemblies on a SLURM cluster
|
||||
```
|
||||
|
||||
Claude Code will automatically activate the appropriate skill and guide you through the workflow.
|
||||
|
||||
## Workflow Overview
|
||||
|
||||
The complete phylogenomics pipeline:
|
||||
|
||||
1. **Input Preparation** - Download NCBI genomes if needed
|
||||
2. **Ortholog Identification** - Run compleasm/BUSCO on all genomes
|
||||
3. **Quality Control** - Assess genome completeness with recommendations
|
||||
4. **Ortholog Extraction** - Generate per-locus unaligned FASTA files
|
||||
5. **Alignment** - Align orthologs with MAFFT
|
||||
6. **Trimming** - Remove poorly aligned regions (Aliscore/ALICUT, trimAl, BMGE, ClipKit)
|
||||
7. **Concatenation** - Build supermatrix with partition scheme
|
||||
8. **Phylogenetic Inference** - Generate ML concatenated tree (IQ-TREE), gene trees, and coalescent species tree (ASTRAL)
|
||||
|
||||
## Requirements
|
||||
|
||||
Claude Code is better than the web interface, since Claude will then help you install all requirements.
|
||||
|
||||
The skill generates scripts that install and use:
|
||||
|
||||
- **compleasm** or BUSCO - ortholog detection
|
||||
- **MAFFT** - multiple sequence alignment
|
||||
- **Aliscore/ALICUT, trimAl, BMGE, or ClipKit** - alignment trimming
|
||||
- **FASconCAT** - alignment concatenation
|
||||
- **IQ-TREE** - maximum likelihood phylogenetic inference
|
||||
- **ASTRAL** - coalescent species tree estimation
|
||||
- **NCBI Datasets CLI** - genome download (if using NCBI accessions)
|
||||
|
||||
|
||||
## Computing Environments
|
||||
|
||||
The skill supports multiple computing environments:
|
||||
|
||||
- **SLURM clusters** - generates SBATCH array jobs
|
||||
- **PBS/Torque clusters** - generates PBS array jobs
|
||||
- **Local machines** - sequential execution scripts
|
||||
|
||||
## Attribution
|
||||
|
||||
Created by **Bruno de Medeiros** (Curator of Pollinating Insects, Field Museum) based on phylogenomics tutorials by **Paul Frandsen** (Brigham Young University).
|
||||
|
||||
## Citation
|
||||
|
||||
If you use this skill for published research, please cite this website and also:
|
||||
|
||||
- **compleasm**: Huang, N., & Li, H. (2023). compleasm: a faster and more accurate reimplementation of BUSCO. *Bioinformatics*, 39(10), btad595.
|
||||
- **MAFFT**: Katoh, K., & Standley, D. M. (2013). MAFFT multiple sequence alignment software version 7. *Molecular Biology and Evolution*, 30(4), 772-780.
|
||||
- **IQ-TREE**: Minh, B. Q., et al. (2020). IQ-TREE 2: New models and efficient methods for phylogenetic inference. *Molecular Biology and Evolution*, 37(5), 1530-1534.
|
||||
- **ASTRAL**: Zhang, C., et al. (2018). ASTRAL-III: polynomial time species tree reconstruction. *BMC Bioinformatics*, 19(6), 153.
|
||||
|
||||
Plus any trimming tool you use (Aliscore/ALICUT, trimAl, BMGE, or ClipKit).
|
||||
|
||||
## License
|
||||
|
||||
MIT License - see individual tool licenses for software dependencies.
|
||||
|
||||
## Support
|
||||
|
||||
For issues or questions:
|
||||
- Open an issue in this repository
|
||||
- Contact Bruno de Medeiros at the Field Museum (bdemedeiros@fieldmuseum.org)
|
||||
|
||||
## Acknowledgments
|
||||
|
||||
Special thanks to Paul Frandsen (BYU) for creating the excellent phylogenomics tutorials that form the foundation of this skill.
|
||||
757
skills/phylo_from_buscos/SKILL.md
Normal file
757
skills/phylo_from_buscos/SKILL.md
Normal file
@@ -0,0 +1,757 @@
|
||||
---
|
||||
name: busco-phylogeny
|
||||
description: Generate phylogenies from genome assemblies using BUSCO/compleasm-based single-copy orthologs with scheduler-aware workflow generation
|
||||
---
|
||||
|
||||
# BUSCO-based Phylogenomics Workflow Generator
|
||||
|
||||
This skill provides phylogenomics expertise for generating comprehensive, scheduler-aware workflows for phylogenetic inference from genome assemblies using single-copy orthologs.
|
||||
|
||||
## Purpose
|
||||
|
||||
This skill helps users generate phylogenies from genome assemblies by:
|
||||
1. Handling mixed input (local files and NCBI accessions)
|
||||
2. Creating scheduler-specific scripts (SLURM, PBS, cloud, local)
|
||||
3. Setting up complete workflows from raw genomes to final trees
|
||||
4. Providing quality control and recommendations
|
||||
5. Supporting flexible software management (bioconda, Docker, custom)
|
||||
|
||||
## Available Resources
|
||||
|
||||
The skill provides access to these bundled resources:
|
||||
|
||||
### Scripts (`scripts/`)
|
||||
- **`query_ncbi_assemblies.py`** - Query NCBI for available genome assemblies by taxon name (new!)
|
||||
- **`download_ncbi_genomes.py`** - Download genomes from NCBI using BioProjects or Assembly accessions
|
||||
- **`rename_genomes.py`** - Rename genome files with meaningful sample names (important!)
|
||||
- **`generate_qc_report.sh`** - Generate quality control reports from compleasm results
|
||||
- **`extract_orthologs.sh`** - Extract and reorganize single-copy orthologs
|
||||
- **`run_aliscore.sh`** - Wrapper for Aliscore to identify randomly similar sequences (RSS)
|
||||
- **`run_alicut.sh`** - Wrapper for ALICUT to remove RSS positions from alignments
|
||||
- **`run_aliscore_alicut_batch.sh`** - Batch process all alignments through Aliscore + ALICUT
|
||||
- **`convert_fasconcat_to_partition.py`** - Convert FASconCAT output to IQ-TREE partition format
|
||||
- **`predownloaded_aliscore_alicut/`** - Pre-tested Aliscore and ALICUT Perl scripts
|
||||
|
||||
### Templates (`templates/`)
|
||||
- **`slurm/`** - SLURM job scheduler templates
|
||||
- **`pbs/`** - PBS/Torque job scheduler templates
|
||||
- **`local/`** - Local machine templates (with GNU parallel)
|
||||
- **`README.md`** - Complete template documentation
|
||||
|
||||
### References (`references/`)
|
||||
- **`REFERENCE.md`** - Detailed technical reference including:
|
||||
- Sample naming best practices
|
||||
- BUSCO lineage datasets (complete list)
|
||||
- Resource recommendations (memory, CPUs, walltime)
|
||||
- Detailed step-by-step implementation guides
|
||||
- Quality control guidelines
|
||||
- Aliscore/ALICUT detailed guide
|
||||
- Tool citations and download links
|
||||
- Software installation guide
|
||||
- Common issues and troubleshooting
|
||||
|
||||
## Workflow Overview
|
||||
|
||||
The complete phylogenomics pipeline follows this sequence:
|
||||
|
||||
**Input Preparation** → **Ortholog Identification** → **Quality Control** → **Ortholog Extraction** → **Alignment** → **Trimming** → **Concatenation** → **Phylogenetic Inference**
|
||||
|
||||
## Initial User Questions
|
||||
|
||||
When a user requests phylogeny generation, gather the following information systematically:
|
||||
|
||||
### Step 1: Detect Computing Environment
|
||||
|
||||
Before asking questions, attempt to detect the local computing environment:
|
||||
|
||||
```bash
|
||||
# Check for job schedulers
|
||||
command -v sbatch >/dev/null 2>&1 # SLURM
|
||||
command -v qsub >/dev/null 2>&1 # PBS/Torque
|
||||
command -v parallel >/dev/null 2>&1 # GNU parallel
|
||||
```
|
||||
|
||||
Report findings to the user, then confirm: **"I detected [X] on this machine. Will you be running the scripts here or on a different system?"**
|
||||
|
||||
### Required Information
|
||||
|
||||
Ask these questions to gather essential workflow parameters:
|
||||
|
||||
1. **Computing Environment**
|
||||
- Where will these scripts run? (SLURM cluster, PBS/Torque cluster, Cloud computing, Local machine)
|
||||
|
||||
2. **Input Data**
|
||||
- Local genome files, NCBI accessions, or both?
|
||||
- If NCBI: Do you already have Assembly accessions (GCA_*/GCF_*) or BioProject accessions (PRJNA*/PRJEB*/PRJDA*)?
|
||||
- If user doesn't have accessions: Offer to help find assemblies using `query_ncbi_assemblies.py` (see "STEP 0A: Query NCBI for Assemblies" below)
|
||||
- If local files: What are the file paths?
|
||||
|
||||
3. **Taxonomic Scope & Dataset Details**
|
||||
- What taxonomic group? (determines BUSCO lineage dataset)
|
||||
- How many taxa/genomes will be analyzed?
|
||||
- What is the approximate phylogenetic breadth? (species-level, genus-level, family-level, order-level, etc.)
|
||||
- See `references/REFERENCE.md` for complete lineage list
|
||||
|
||||
4. **Environment Management**
|
||||
- Use unified conda environment (default, recommended), or separate environments per tool?
|
||||
|
||||
5. **Resource Constraints**
|
||||
- How many CPU cores/threads to use in total? (Ask user to specify, do not auto-detect)
|
||||
- Available memory (RAM) per node/machine?
|
||||
- Maximum walltime for jobs?
|
||||
- See `references/REFERENCE.md` for resource recommendations
|
||||
|
||||
6. **Parallelization Strategy**
|
||||
|
||||
Ask the user how they want to handle parallel processing:
|
||||
|
||||
- **For job schedulers (SLURM/PBS)**:
|
||||
- Use array jobs for parallel steps? (Recommended: Yes)
|
||||
- Which steps to parallelize? (Steps 2, 5, 6, 8C recommended)
|
||||
|
||||
- **For local machines**:
|
||||
- Use GNU parallel for parallel steps? (requires `parallel` installed)
|
||||
- How many concurrent jobs?
|
||||
|
||||
- **For all systems**:
|
||||
- Optimize for maximum throughput or simplicity?
|
||||
|
||||
7. **Scheduler-Specific Configuration** (if using SLURM or PBS)
|
||||
- Account/Username for compute time charges
|
||||
- Partition/Queue to submit jobs to
|
||||
- Email notifications? (address and when: START, END, FAIL, ALL)
|
||||
- Job dependencies? (Recommended: Yes for linear workflow)
|
||||
- Output log directory? (Default: `logs/`)
|
||||
|
||||
8. **Alignment Trimming Preference**
|
||||
- Aliscore/ALICUT (traditional, thorough), trimAl (fast), BMGE (entropy-based), or ClipKit (modern)?
|
||||
|
||||
9. **Substitution Model Selection** (for IQ-TREE phylogenetic inference)
|
||||
|
||||
**Context needed**: Taxonomic breadth, number of taxa, evolutionary rates
|
||||
|
||||
**Action**: Fetch IQ-TREE model documentation and suggest appropriate amino acid substitution models based on dataset characteristics.
|
||||
|
||||
Use the substitution model recommendation system (see "Substitution Model Recommendation" section below).
|
||||
|
||||
10. **Educational Goals**
|
||||
- Are you learning bioinformatics and would you like comprehensive explanations of each workflow step?
|
||||
- If yes: After completing each major workflow stage, offer to explain what the step accomplishes, why certain choices were made, and what best practices are being followed.
|
||||
- Store this preference to use throughout the workflow.
|
||||
|
||||
---
|
||||
|
||||
## Recommended Directory Structure
|
||||
|
||||
Organize analyses with dedicated folders for each pipeline step:
|
||||
|
||||
```
|
||||
project_name/
|
||||
├── logs/ # All log files
|
||||
├── 00_genomes/ # Input genome assemblies
|
||||
├── 01_busco_results/ # BUSCO/compleasm outputs
|
||||
├── 02_qc/ # Quality control reports
|
||||
├── 03_extracted_orthologs/ # Extracted single-copy orthologs
|
||||
├── 04_alignments/ # Multiple sequence alignments
|
||||
├── 05_trimmed/ # Trimmed alignments
|
||||
├── 06_concatenation/ # Supermatrix and partition files
|
||||
├── 07_partition_search/ # Partition model selection
|
||||
├── 08_concatenated_tree/ # Concatenated ML tree
|
||||
├── 09_gene_trees/ # Individual gene trees
|
||||
├── 10_species_tree/ # ASTRAL species tree
|
||||
└── scripts/ # All analysis scripts
|
||||
```
|
||||
|
||||
**Benefits**: Easy debugging, clear workflow progression, reproducibility, prevents root directory clutter.
|
||||
|
||||
---
|
||||
|
||||
## Template System
|
||||
|
||||
This skill uses a template-based system to reduce token usage and improve maintainability. Script templates are stored in the `templates/` directory and organized by computing environment.
|
||||
|
||||
### How to Use Templates
|
||||
|
||||
When generating scripts for users:
|
||||
|
||||
1. **Read the appropriate template** for their computing environment:
|
||||
```
|
||||
Read("templates/slurm/02_compleasm_first.job")
|
||||
```
|
||||
|
||||
2. **Replace placeholders** with user-specific values:
|
||||
- `TOTAL_THREADS` → e.g., `64`
|
||||
- `THREADS_PER_JOB` → e.g., `16`
|
||||
- `NUM_GENOMES` → e.g., `20`
|
||||
- `NUM_LOCI` → e.g., `2795`
|
||||
- `LINEAGE` → e.g., `insecta_odb10`
|
||||
- `MODEL_SET` → e.g., `LG,WAG,JTT,Q.pfam`
|
||||
|
||||
3. **Present the customized script** to the user with setup instructions
|
||||
|
||||
### Available Templates
|
||||
|
||||
Key templates by workflow step:
|
||||
- **Step 0 (setup)**: Environment setup script in `references/REFERENCE.md`
|
||||
- **Step 2 (compleasm)**: `02_compleasm_first`, `02_compleasm_parallel`
|
||||
- **Step 8A (partition search)**: `08a_partition_search`
|
||||
- **Step 8C (gene trees)**: `08c_gene_trees_array`, `08c_gene_trees_parallel`, `08c_gene_trees_serial`
|
||||
|
||||
See `templates/README.md` for complete template documentation.
|
||||
|
||||
---
|
||||
|
||||
## Substitution Model Recommendation
|
||||
|
||||
When asked about substitution model selection (Question 9), use this systematic approach:
|
||||
|
||||
### Step 1: Fetch IQ-TREE Documentation
|
||||
|
||||
Use WebFetch to retrieve current model information:
|
||||
```
|
||||
WebFetch(url="https://iqtree.github.io/doc/Substitution-Models",
|
||||
prompt="Extract all amino acid substitution models with descriptions and usage guidelines")
|
||||
```
|
||||
|
||||
### Step 2: Analyze Dataset Characteristics
|
||||
|
||||
Consider these factors from user responses:
|
||||
- **Taxonomic Scope**: Species/genus (shallow) vs. family/order (moderate) vs. class/phylum+ (deep)
|
||||
- **Number of Taxa**: <20 (small), 20-50 (medium), >50 (large)
|
||||
- **Evolutionary Rates**: Fast-evolving, moderate, or slow-evolving
|
||||
- **Sequence Type**: Nuclear proteins, mitochondrial, or chloroplast
|
||||
|
||||
### Step 3: Recommend Models
|
||||
|
||||
Provide 3-5 appropriate models based on dataset characteristics. For detailed model recommendation matrices and taxonomically-targeted models, see `references/REFERENCE.md` section "Substitution Model Recommendation".
|
||||
|
||||
**General recommendations**:
|
||||
- **Nuclear proteins (most common)**: LG, WAG, JTT, Q.pfam
|
||||
- **Mitochondrial**: mtREV, mtZOA, mtMAM, mtART, mtVer, mtInv
|
||||
- **Chloroplast**: cpREV
|
||||
- **Taxonomically-targeted**: Q.bird, Q.mammal, Q.insect, Q.plant, Q.yeast (when applicable)
|
||||
|
||||
### Step 4: Present Recommendations
|
||||
|
||||
Format recommendations with justifications and explain how models will be used in IQ-TREE steps 8A and 8C.
|
||||
|
||||
### Step 5: Store Model Set
|
||||
|
||||
Store the final comma-separated model list (e.g., "LG,WAG,JTT,Q.pfam") for use in Step 8 template placeholders.
|
||||
|
||||
---
|
||||
|
||||
## Workflow Implementation
|
||||
|
||||
Once required information is gathered, guide the user through these steps. For each step, use templates where available and refer to `references/REFERENCE.md` for detailed implementation.
|
||||
|
||||
### STEP 0: Environment Setup
|
||||
|
||||
**ALWAYS start by generating a setup script** for the user's environment.
|
||||
|
||||
Use the unified conda environment setup script from `references/REFERENCE.md` (Section: "Software Installation Guide"). This creates a single conda environment with all necessary tools:
|
||||
- compleasm, MAFFT, trimming tools (trimAl, ClipKit, BMGE)
|
||||
- IQ-TREE, ASTRAL, Perl with BioPerl, GNU parallel
|
||||
- Downloads and installs Aliscore/ALICUT Perl scripts
|
||||
|
||||
**Key points**:
|
||||
- Users choose between mamba (faster) or conda
|
||||
- Users choose between predownloaded Aliscore/ALICUT scripts (tested) or latest from GitHub
|
||||
- All subsequent steps use `conda activate phylo` (the unified environment)
|
||||
|
||||
See `references/REFERENCE.md` for the complete setup script template.
|
||||
|
||||
---
|
||||
|
||||
### STEP 0A: Query NCBI for Assemblies (Optional)
|
||||
|
||||
**Use this step when**: User wants to use NCBI data but doesn't have specific assembly accessions yet.
|
||||
|
||||
This optional preliminary step helps users discover available genome assemblies by taxon name before proceeding with the main workflow.
|
||||
|
||||
#### When to Offer This Step
|
||||
|
||||
Offer this step when:
|
||||
- User wants to analyze genomes from NCBI
|
||||
- User doesn't have specific Assembly or BioProject accessions
|
||||
- User mentions a taxonomic group (e.g., "I want to build a phylogeny for beetles")
|
||||
|
||||
#### Workflow
|
||||
|
||||
1. **Ask for focal taxon**: Request the taxonomic group of interest
|
||||
- Examples: "Coleoptera", "Drosophila", "Apis mellifera"
|
||||
- Can be at any taxonomic level (order, family, genus, species)
|
||||
|
||||
2. **Query NCBI using the script**: Use `scripts/query_ncbi_assemblies.py` to search for assemblies
|
||||
|
||||
```bash
|
||||
# Basic query (returns 20 results by default)
|
||||
python scripts/query_ncbi_assemblies.py --taxon "Coleoptera"
|
||||
|
||||
# Query with more results
|
||||
python scripts/query_ncbi_assemblies.py --taxon "Drosophila" --max-results 50
|
||||
|
||||
# Query for RefSeq assemblies only (higher quality, GCF_* accessions)
|
||||
python scripts/query_ncbi_assemblies.py --taxon "Apis" --refseq-only
|
||||
|
||||
# Save accessions to file for later download
|
||||
python scripts/query_ncbi_assemblies.py --taxon "Coleoptera" --save assembly_accessions.txt
|
||||
```
|
||||
|
||||
3. **Present results to user**: The script displays:
|
||||
- Assembly accession (GCA_* or GCF_*)
|
||||
- Organism name
|
||||
- Assembly level (Chromosome, Scaffold, Contig)
|
||||
- Assembly name
|
||||
|
||||
4. **Help user select assemblies**: Ask user which assemblies they want to include
|
||||
- Consider assembly level (Chromosome > Scaffold > Contig)
|
||||
- Consider phylogenetic breadth (species coverage)
|
||||
- Consider data quality (RefSeq > GenBank when available)
|
||||
|
||||
5. **Collect selected accessions**: Compile the list of chosen assembly accessions
|
||||
|
||||
6. **Proceed to STEP 1**: Use the selected accessions with `download_ncbi_genomes.py`
|
||||
|
||||
#### Tips for Assembly Selection
|
||||
|
||||
- **Assembly Level**: Chromosome-level assemblies are most complete, followed by Scaffold, then Contig
|
||||
- **RefSeq vs GenBank**: RefSeq (GCF_*) assemblies undergo additional curation; GenBank (GCA_*) are submitter-provided
|
||||
- **Taxonomic Sampling**: For phylogenetics, aim for representative sampling across the taxonomic group
|
||||
- **Quality over Quantity**: Better to have 20 high-quality assemblies than 100 poor-quality ones
|
||||
|
||||
---
|
||||
|
||||
### STEP 1: Download NCBI Genomes (if applicable)
|
||||
|
||||
If user provided NCBI accessions, use `scripts/download_ncbi_genomes.py`:
|
||||
|
||||
**For BioProjects**:
|
||||
```bash
|
||||
python scripts/download_ncbi_genomes.py --bioprojects PRJNA12345 -o genomes.zip
|
||||
unzip genomes.zip
|
||||
```
|
||||
|
||||
**For Assembly Accessions**:
|
||||
```bash
|
||||
python scripts/download_ncbi_genomes.py --assemblies GCA_123456789.1 -o genomes.zip
|
||||
unzip genomes.zip
|
||||
```
|
||||
|
||||
**IMPORTANT**: After download, genomes must be renamed with meaningful sample names (format: `[ACCESSION]_[SPECIES_NAME]`). Sample names appear in final phylogenetic trees.
|
||||
|
||||
Generate a script that:
|
||||
1. Finds all downloaded FASTA files in ncbi_dataset directory structure
|
||||
2. Moves/renames files to main genomes directory with meaningful names
|
||||
3. Includes any local genome files
|
||||
4. Creates final genome_list.txt with ALL genomes (local + downloaded)
|
||||
|
||||
See `references/REFERENCE.md` section "Sample Naming Best Practices" for detailed guidelines.
|
||||
|
||||
---
|
||||
|
||||
### STEP 2: Ortholog Identification with compleasm
|
||||
|
||||
Activate the unified environment and run compleasm on all genomes to identify single-copy orthologs.
|
||||
|
||||
**Key considerations**:
|
||||
- First genome must run alone to download lineage database
|
||||
- Remaining genomes can run in parallel
|
||||
- Thread allocation: Miniprot scales well up to ~16-32 threads per genome
|
||||
|
||||
**Threading guidelines**: See `references/REFERENCE.md` for recommended thread allocation table.
|
||||
|
||||
**Generate scripts using templates**:
|
||||
- **SLURM**: Read templates `02_compleasm_first.job` and `02_compleasm_parallel.job`
|
||||
- **PBS**: Read templates `02_compleasm_first.job` and `02_compleasm_parallel.job`
|
||||
- **Local**: Read templates `02_compleasm_first.sh` and `02_compleasm_parallel.sh`
|
||||
|
||||
Replace placeholders: `TOTAL_THREADS`, `THREADS_PER_JOB`, `NUM_GENOMES`, `LINEAGE`
|
||||
|
||||
For detailed implementation examples, see `references/REFERENCE.md` section "Ortholog Identification Implementation".
|
||||
|
||||
---
|
||||
|
||||
### STEP 3: Quality Control
|
||||
|
||||
After compleasm completes, generate QC report using `scripts/generate_qc_report.sh`:
|
||||
|
||||
```bash
|
||||
bash scripts/generate_qc_report.sh qc_report.csv
|
||||
```
|
||||
|
||||
Provide interpretation:
|
||||
- **>95% complete**: Excellent, retain
|
||||
- **90-95% complete**: Good, retain
|
||||
- **85-90% complete**: Acceptable, case-by-case
|
||||
- **70-85% complete**: Questionable, consider excluding
|
||||
- **<70% complete**: Poor, recommend excluding
|
||||
|
||||
See `references/REFERENCE.md` section "Quality Control Guidelines" for detailed assessment criteria.
|
||||
|
||||
---
|
||||
|
||||
### STEP 4: Ortholog Extraction
|
||||
|
||||
Use `scripts/extract_orthologs.sh` to extract single-copy orthologs:
|
||||
|
||||
```bash
|
||||
bash scripts/extract_orthologs.sh LINEAGE_NAME
|
||||
```
|
||||
|
||||
This generates per-locus unaligned FASTA files in `single_copy_orthologs/unaligned_aa/`.
|
||||
|
||||
---
|
||||
|
||||
### STEP 5: Alignment with MAFFT
|
||||
|
||||
Activate the unified environment (`conda activate phylo`) which contains MAFFT.
|
||||
|
||||
Create locus list, then generate alignment scripts:
|
||||
```bash
|
||||
cd single_copy_orthologs/unaligned_aa
|
||||
ls *.fas > locus_names.txt
|
||||
num_loci=$(wc -l < locus_names.txt)
|
||||
```
|
||||
|
||||
**Generate scheduler-specific scripts**:
|
||||
- **SLURM/PBS**: Array job with one task per locus
|
||||
- **Local**: Sequential processing or GNU parallel
|
||||
|
||||
For detailed script templates, see `references/REFERENCE.md` section "Alignment Implementation".
|
||||
|
||||
---
|
||||
|
||||
### STEP 6: Alignment Trimming
|
||||
|
||||
Based on user's preference, provide appropriate trimming method. All tools are available in the unified conda environment.
|
||||
|
||||
**Options**:
|
||||
- **trimAl**: Fast (`-automated1`), recommended for large datasets
|
||||
- **ClipKit**: Modern, fast (default smart-gap mode)
|
||||
- **BMGE**: Entropy-based (`-t AA`)
|
||||
- **Aliscore/ALICUT**: Traditional, thorough (recommended for phylogenomics)
|
||||
|
||||
**For Aliscore/ALICUT**:
|
||||
- Perl scripts were installed in STEP 0
|
||||
- Use `scripts/run_aliscore_alicut_batch.sh` for batch processing
|
||||
- Or use array jobs with `scripts/run_aliscore.sh` and `scripts/run_alicut.sh`
|
||||
- Always use `-N` flag for amino acid sequences
|
||||
|
||||
**Generate scripts** using scheduler-appropriate templates (array jobs for SLURM/PBS, parallel or serial for local).
|
||||
|
||||
For detailed implementation of each trimming method, see `references/REFERENCE.md` section "Alignment Trimming Implementation".
|
||||
|
||||
---
|
||||
|
||||
### STEP 7: Concatenation and Partition Definition
|
||||
|
||||
Download FASconCAT-G (Perl script) and run concatenation:
|
||||
|
||||
```bash
|
||||
conda activate phylo # Has Perl installed
|
||||
wget https://raw.githubusercontent.com/PatrickKueck/FASconCAT-G/master/FASconCAT-G_v1.06.1.pl -O FASconCAT-G.pl
|
||||
chmod +x FASconCAT-G.pl
|
||||
|
||||
cd trimmed_aa
|
||||
perl ../FASconCAT-G.pl -s -i
|
||||
```
|
||||
|
||||
Convert to IQ-TREE format using `scripts/convert_fasconcat_to_partition.py`:
|
||||
```bash
|
||||
python ../scripts/convert_fasconcat_to_partition.py FcC_info.xls partition_def.txt
|
||||
```
|
||||
|
||||
Outputs: `FcC_supermatrix.fas`, `FcC_info.xls`, `partition_def.txt`
|
||||
|
||||
---
|
||||
|
||||
### STEP 8: Phylogenetic Inference
|
||||
|
||||
IQ-TREE is already installed in the unified environment. Activate with `conda activate phylo`.
|
||||
|
||||
#### Part 8A: Partition Model Selection
|
||||
|
||||
Use the substitution models selected during initial setup (Question 9).
|
||||
|
||||
**Generate script using templates**:
|
||||
- Read appropriate template: `templates/[slurm|pbs|local]/08a_partition_search.[job|sh]`
|
||||
- Replace `MODEL_SET` placeholder with user's selected models (e.g., "LG,WAG,JTT,Q.pfam")
|
||||
|
||||
For detailed implementation, see `references/REFERENCE.md` section "Partition Model Selection Implementation".
|
||||
|
||||
#### Part 8B: Concatenated ML Tree
|
||||
|
||||
Run IQ-TREE using the best partition scheme from Part 8A:
|
||||
|
||||
```bash
|
||||
iqtree -s FcC_supermatrix.fas -spp partition_search.best_scheme.nex \
|
||||
-nt 18 -safe -pre concatenated_ML_tree -bb 1000 -bnni
|
||||
```
|
||||
|
||||
Output: `concatenated_ML_tree.treefile`
|
||||
|
||||
#### Part 8C: Individual Gene Trees
|
||||
|
||||
Estimate gene trees for coalescent-based species tree inference.
|
||||
|
||||
**Generate scripts using templates**:
|
||||
- **SLURM/PBS**: Read `08c_gene_trees_array.job` template
|
||||
- **Local**: Read `08c_gene_trees_parallel.sh` or `08c_gene_trees_serial.sh` template
|
||||
- Replace `NUM_LOCI` placeholder
|
||||
|
||||
For detailed implementation, see `references/REFERENCE.md` section "Gene Trees Implementation".
|
||||
|
||||
#### Part 8D: ASTRAL Species Tree
|
||||
|
||||
ASTRAL is already installed in the unified conda environment.
|
||||
|
||||
```bash
|
||||
conda activate phylo
|
||||
|
||||
# Concatenate all gene trees
|
||||
cat trimmed_aa/*.treefile > all_gene_trees.tre
|
||||
|
||||
# Run ASTRAL
|
||||
astral -i all_gene_trees.tre -o astral_species_tree.tre
|
||||
```
|
||||
|
||||
Output: `astral_species_tree.tre`
|
||||
|
||||
---
|
||||
|
||||
### STEP 9: Generate Methods Paragraph
|
||||
|
||||
**ALWAYS generate a methods paragraph** to help users write their publication methods section.
|
||||
|
||||
Create `METHODS_PARAGRAPH.md` file with:
|
||||
- Customized text based on tools and parameters used
|
||||
- Complete citations for all software
|
||||
- Placeholders for user-specific values (genome count, loci count, thresholds)
|
||||
- Instructions for adapting to journal requirements
|
||||
|
||||
For the complete methods paragraph template, see `references/REFERENCE.md` section "Methods Paragraph Template".
|
||||
|
||||
Pre-fill known values when possible:
|
||||
- Number of genomes
|
||||
- BUSCO lineage
|
||||
- Trimming method used
|
||||
- Substitution models tested
|
||||
|
||||
---
|
||||
|
||||
## Final Outputs Summary
|
||||
|
||||
Provide users with a summary of outputs:
|
||||
|
||||
**Phylogenetic Results**:
|
||||
1. `concatenated_ML_tree.treefile` - ML tree from concatenated supermatrix
|
||||
2. `astral_species_tree.tre` - Coalescent species tree
|
||||
3. `*.treefile` - Individual gene trees
|
||||
|
||||
**Data and Quality Control**:
|
||||
4. `qc_report.csv` - Genome quality statistics
|
||||
5. `FcC_supermatrix.fas` - Concatenated alignment
|
||||
6. `partition_search.best_scheme.nex` - Selected partitioning scheme
|
||||
|
||||
**Publication Materials**:
|
||||
7. `METHODS_PARAGRAPH.md` - Ready-to-use methods section with citations
|
||||
|
||||
**Visualization tools**: FigTree, iTOL, ggtree (R), ete3/toytree (Python)
|
||||
|
||||
---
|
||||
|
||||
## Script Validation
|
||||
|
||||
**ALWAYS perform validation checks** after generating scripts but before presenting them to the user. This ensures script accuracy, consistency, and proper resource allocation.
|
||||
|
||||
### Validation Workflow
|
||||
|
||||
For each generated script, perform these validation checks in order:
|
||||
|
||||
#### 1. Program Option Verification
|
||||
|
||||
**Purpose**: Detect hallucinated or incorrect command-line options that may cause scripts to fail.
|
||||
|
||||
**Procedure**:
|
||||
1. **Extract all command invocations** from the generated script (e.g., `compleasm run`, `iqtree -s`, `mafft --auto`)
|
||||
2. **Compare against reference sources**:
|
||||
- First check: Compare against corresponding template in `templates/` directory
|
||||
- Second check: Compare against examples in `references/REFERENCE.md`
|
||||
- Third check: If options differ significantly or are uncertain, perform web search for official documentation
|
||||
3. **Common tools to validate**:
|
||||
- `compleasm run` - Check `-a`, `-o`, `-l`, `-t` options
|
||||
- `iqtree` - Verify `-s`, `-p`, `-m`, `-bb`, `-alrt`, `-nt`, `-safe` options
|
||||
- `mafft` - Check `--auto`, `--thread`, `--reorder` options
|
||||
- `astral` - Verify `-i`, `-o` options
|
||||
- Trimming tools (`trimal`, `clipkit`, `BMGE.jar`) - Validate options
|
||||
|
||||
**Action on issues**:
|
||||
- If incorrect options found: Inform user of the issue and ask if they want you to correct it
|
||||
- If uncertain: Ask user to verify with tool documentation before proceeding
|
||||
|
||||
#### 2. Pipeline Continuity Verification
|
||||
|
||||
**Purpose**: Ensure outputs from one step correctly feed into inputs of subsequent steps.
|
||||
|
||||
**Procedure**:
|
||||
1. **Map input/output relationships**:
|
||||
- Step 2 output (`01_busco_results/*_compleasm/`) → Step 3 input (QC script)
|
||||
- Step 3 output (`single_copy_orthologs/`) → Step 5 input (MAFFT)
|
||||
- Step 5 output (`04_alignments/*.fas`) → Step 6 input (trimming)
|
||||
- Step 6 output (`05_trimmed/*.fas`) → Step 7 input (FASconCAT-G)
|
||||
- Step 7 output (`FcC_supermatrix.fas`, partition file) → Step 8A input (IQ-TREE)
|
||||
- Step 8C output (`*.treefile`) → Step 8D input (ASTRAL)
|
||||
|
||||
2. **Check for consistency**:
|
||||
- File path references match across scripts
|
||||
- Directory structure follows recommended layout
|
||||
- Glob patterns correctly match expected files
|
||||
- Required intermediate files are generated before being used
|
||||
|
||||
**Action on issues**:
|
||||
- If path mismatches found: Inform user and ask if they want you to correct them
|
||||
- If directory structure inconsistent: Suggest corrections aligned with recommended structure
|
||||
|
||||
#### 3. Resource Compatibility Check
|
||||
|
||||
**Purpose**: Ensure allocated computational resources are appropriate for the task.
|
||||
|
||||
**Procedure**:
|
||||
1. **Verify resource allocations** against recommendations in `references/REFERENCE.md`:
|
||||
- **Memory allocation**: Check if memory per CPU (typically 6GB for compleasm, 2-4GB for others) is adequate
|
||||
- **Thread allocation**: Verify thread counts are reasonable for the number of genomes/loci
|
||||
- **Walltime**: Ensure walltime is sufficient based on dataset size guidelines
|
||||
- **Parallelization**: Check that threads per job × concurrent jobs ≤ total threads
|
||||
|
||||
2. **Common issues to check**:
|
||||
- Compleasm: First job needs full thread allocation (downloads database)
|
||||
- IQ-TREE: `-nt` should match allocated CPUs
|
||||
- Gene trees: Ensure enough threads per tree × concurrent trees ≤ total available
|
||||
- Memory: Concatenated tree inference may need 8-16GB per CPU for large datasets
|
||||
|
||||
3. **Validate against user-specified constraints**:
|
||||
- Total CPUs specified by user
|
||||
- Available memory per node
|
||||
- Maximum walltime limits
|
||||
- Scheduler-specific limits (if mentioned)
|
||||
|
||||
**Action on issues**:
|
||||
- If resource allocation issues found: Inform user and suggest corrections with justification
|
||||
- If uncertain about adequacy: Ask user about typical job performance in their environment
|
||||
|
||||
### Validation Reporting
|
||||
|
||||
After completing all validation checks:
|
||||
|
||||
1. **If all checks pass**: Inform user briefly: "Scripts validated successfully - options, pipeline flow, and resources verified."
|
||||
|
||||
2. **If issues found**: Present a structured report:
|
||||
```
|
||||
**Validation Results**
|
||||
|
||||
⚠️ Issues found during validation:
|
||||
|
||||
1. [Issue category]: [Description]
|
||||
- Current: [What was generated]
|
||||
- Suggested: [Recommended fix]
|
||||
- Reason: [Why this is an issue]
|
||||
|
||||
Would you like me to apply these corrections?
|
||||
```
|
||||
|
||||
3. **Always ask before correcting**: Never silently fix issues - always get user confirmation before applying changes.
|
||||
|
||||
4. **Document corrections**: If corrections are applied, explain what was changed and why.
|
||||
|
||||
---
|
||||
|
||||
## Communication Guidelines
|
||||
|
||||
- **Always start with STEP 0**: Generate the unified environment setup script
|
||||
- **Always end with STEP 9**: Generate the customized methods paragraph
|
||||
- **Always validate scripts**: Perform validation checks before presenting scripts to users
|
||||
- **Use unified environment by default**: All scripts should use `conda activate phylo`
|
||||
- **Always ask about CPU allocation**: Never auto-detect cores, always ask user
|
||||
- **Recommend optimized workflows**: For users with adequate resources, recommend optimized parallel approaches over simple serial approaches
|
||||
- **Be clear and pedagogical**: Explain why each step is necessary
|
||||
- **Provide educational explanations when requested**: If user answered yes to educational goals (question 10):
|
||||
- After completing each major workflow stage, ask: "Would you like me to explain this step?"
|
||||
- If yes, provide moderate-length explanation (1-2 paragraphs) covering:
|
||||
- What the step accomplishes biologically and computationally
|
||||
- Significant choices made and their rationale
|
||||
- Best practices being followed in the workflow
|
||||
- Examples of "major workflow stages": STEP 0 (setup), STEP 1 (download), STEP 2 (BUSCO), STEP 3 (QC), STEP 5 (alignment), STEP 6 (trimming), STEP 7 (concatenation), STEP 8 (phylogenetic inference)
|
||||
- **Provide complete, ready-to-run scripts**: Users should copy-paste and run
|
||||
- **Adapt to user's environment**: Always generate scheduler-specific scripts
|
||||
- **Reference supporting files**: Direct users to `references/REFERENCE.md` for details
|
||||
- **Use helper scripts**: Leverage provided scripts in `scripts/` directory
|
||||
- **Include error checking**: Add file existence checks and informative error messages
|
||||
- **Be encouraging**: Phylogenomics is complex; maintain supportive tone
|
||||
|
||||
---
|
||||
|
||||
## Important Notes
|
||||
|
||||
### Mandatory Steps
|
||||
1. **STEP 0 is mandatory**: Always generate the environment setup script first
|
||||
2. **STEP 9 is mandatory**: Always generate the methods paragraph file at the end
|
||||
|
||||
### Template Usage (IMPORTANT!)
|
||||
3. **Prefer templates over inline code**: Use `templates/` directory for major scripts
|
||||
4. **Template workflow**:
|
||||
- Read: `Read("templates/slurm/02_compleasm_first.job")`
|
||||
- Replace placeholders: `TOTAL_THREADS`, `LINEAGE`, `NUM_GENOMES`, `MODEL_SET`, etc.
|
||||
- Present customized script to user
|
||||
5. **Available templates**: See `templates/README.md` for complete list
|
||||
6. **Benefits**: Reduces token usage, easier maintenance, consistent structure
|
||||
|
||||
### Script Generation
|
||||
7. **Always adapt scripts** to user's scheduler (SLURM/PBS/local)
|
||||
8. **Replace all placeholders** before presenting scripts
|
||||
9. **Never auto-detect CPU cores**: Always ask user to specify
|
||||
10. **Provide parallelization options**: For each parallelizable step, offer array job, parallel, and serial options
|
||||
11. **Scheduler-specific configuration**: For SLURM/PBS, always ask about account, partition, email, etc.
|
||||
|
||||
### Parallelization Strategy
|
||||
12. **Ask about preferences**: Let user choose between throughput optimization vs. simplicity
|
||||
13. **Compleasm optimization**: For ≥2 genomes and ≥16 cores, recommend two-phase approach
|
||||
14. **Use threading guidelines**: Refer to `references/REFERENCE.md` for thread allocation recommendations
|
||||
15. **Parallelizable steps**: Steps 2 (compleasm), 5 (MAFFT), 6 (trimming), 8C (gene trees)
|
||||
|
||||
### Substitution Model Selection
|
||||
16. **Always recommend models**: Use the systematic model recommendation process
|
||||
17. **Fetch current documentation**: Use WebFetch to get IQ-TREE model information
|
||||
18. **Replace MODEL_SET placeholder**: In Step 8A templates with comma-separated list
|
||||
19. **Taxonomically-targeted models**: Suggest Q.bird, Q.mammal, Q.insect, Q.plant when applicable
|
||||
|
||||
### Reference Material
|
||||
20. **Direct users to references/REFERENCE.md** for:
|
||||
- Detailed implementation guides
|
||||
- BUSCO lineage datasets (complete list)
|
||||
- Resource recommendations (memory, CPUs, walltime tables)
|
||||
- Sample naming best practices
|
||||
- Quality control assessment criteria
|
||||
- Aliscore/ALICUT detailed guide and parameters
|
||||
- Tool citations with DOIs
|
||||
- Software installation instructions
|
||||
- Common issues and troubleshooting
|
||||
|
||||
---
|
||||
|
||||
## Attribution
|
||||
|
||||
This skill was created by **Bruno de Medeiros** (Curator of Pollinating Insects, Field Museum) based on phylogenomics tutorials by **Paul Frandsen** (Brigham Young University).
|
||||
|
||||
## Workflow Entry Point
|
||||
|
||||
When a user requests phylogeny generation:
|
||||
|
||||
1. Gather required information using the "Initial User Questions" section
|
||||
2. Generate STEP 0 setup script from `references/REFERENCE.MD`
|
||||
3. If user needs help finding NCBI assemblies, perform STEP 0A using `query_ncbi_assemblies.py`
|
||||
4. Proceed step-by-step through workflow (STEPS 1-8), using templates and referring to `references/REFERENCE.md` for detailed implementation
|
||||
5. All workflow scripts should use the unified conda environment (`conda activate phylo`)
|
||||
6. Validate all generated scripts before presenting to user (see "Script Validation" section)
|
||||
7. Generate STEP 9 methods paragraph from template in `references/REFERENCE.md`
|
||||
8. Provide final outputs summary
|
||||
2225
skills/phylo_from_buscos/references/REFERENCE.md
Normal file
2225
skills/phylo_from_buscos/references/REFERENCE.md
Normal file
File diff suppressed because it is too large
Load Diff
63
skills/phylo_from_buscos/scripts/convert_fasconcat_to_partition.py
Executable file
63
skills/phylo_from_buscos/scripts/convert_fasconcat_to_partition.py
Executable file
@@ -0,0 +1,63 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Convert FASconCAT info file to IQ-TREE partition format
|
||||
|
||||
Usage:
|
||||
python convert_fasconcat_to_partition.py FcC_info.xls [output_file.txt]
|
||||
|
||||
Author: Bruno de Medeiros (Field Museum)
|
||||
Based on tutorials by Paul Frandsen (BYU)
|
||||
"""
|
||||
|
||||
import sys
|
||||
|
||||
|
||||
def convert_fcc_to_partition(fcc_file, output_file="partition_def.txt"):
|
||||
"""
|
||||
Convert FASconCAT info file to IQ-TREE partition format
|
||||
|
||||
Args:
|
||||
fcc_file: Path to FcC_info.xls file from FASconCAT
|
||||
output_file: Path to output partition definition file
|
||||
"""
|
||||
|
||||
try:
|
||||
with open(fcc_file, 'r') as f:
|
||||
lines = f.readlines()
|
||||
except FileNotFoundError:
|
||||
print(f"Error: File '{fcc_file}' not found")
|
||||
sys.exit(1)
|
||||
|
||||
partitions_written = 0
|
||||
|
||||
with open(output_file, 'w') as out:
|
||||
# Skip first two header lines (FASconCAT INFO and column headers)
|
||||
for line in lines[2:]:
|
||||
line = line.strip()
|
||||
if line:
|
||||
parts = line.split('\t')
|
||||
if len(parts) >= 3:
|
||||
locus = parts[0]
|
||||
start = parts[1]
|
||||
end = parts[2]
|
||||
out.write(f"AA, {locus} = {start}-{end}\n")
|
||||
partitions_written += 1
|
||||
|
||||
print(f"Partition file created: {output_file}")
|
||||
print(f"Number of partitions: {partitions_written}")
|
||||
|
||||
|
||||
def main():
|
||||
if len(sys.argv) < 2:
|
||||
print("Usage: python convert_fasconcat_to_partition.py FcC_info.xls [output_file.txt]")
|
||||
print("\nConverts FASconCAT info file to IQ-TREE partition format")
|
||||
sys.exit(1)
|
||||
|
||||
fcc_file = sys.argv[1]
|
||||
output_file = sys.argv[2] if len(sys.argv) > 2 else "partition_def.txt"
|
||||
|
||||
convert_fcc_to_partition(fcc_file, output_file)
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
133
skills/phylo_from_buscos/scripts/download_ncbi_genomes.py
Executable file
133
skills/phylo_from_buscos/scripts/download_ncbi_genomes.py
Executable file
@@ -0,0 +1,133 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Download genomes from NCBI using BioProject or Assembly accessions
|
||||
|
||||
Usage:
|
||||
python download_ncbi_genomes.py --bioprojects PRJNA12345 PRJEB67890
|
||||
python download_ncbi_genomes.py --assemblies GCA_123456789.1 GCF_987654321.1
|
||||
|
||||
Requires: ncbi-datasets-pylib (pip install ncbi-datasets-pylib)
|
||||
|
||||
Author: Bruno de Medeiros (Field Museum)
|
||||
Based on tutorials by Paul Frandsen (BYU)
|
||||
"""
|
||||
|
||||
import argparse
|
||||
import sys
|
||||
import subprocess
|
||||
|
||||
|
||||
def download_using_cli(accessions, output_file="genomes.zip"):
|
||||
"""
|
||||
Download genomes using NCBI datasets CLI
|
||||
|
||||
Args:
|
||||
accessions: List of BioProject or Assembly accessions
|
||||
output_file: Name of output zip file
|
||||
"""
|
||||
cmd = ["datasets", "download", "genome", "accession"] + accessions + ["--filename", output_file]
|
||||
|
||||
print(f"Running: {' '.join(cmd)}")
|
||||
print("")
|
||||
|
||||
try:
|
||||
result = subprocess.run(cmd, check=True, capture_output=True, text=True)
|
||||
print(result.stdout)
|
||||
print(f"\nDownload complete: {output_file}")
|
||||
print("Extract with: unzip " + output_file)
|
||||
return True
|
||||
except subprocess.CalledProcessError as e:
|
||||
print(f"Error downloading genomes: {e}", file=sys.stderr)
|
||||
print(e.stderr, file=sys.stderr)
|
||||
return False
|
||||
except FileNotFoundError:
|
||||
print("Error: 'datasets' command not found", file=sys.stderr)
|
||||
print("Install with: conda install -c conda-forge ncbi-datasets-cli", file=sys.stderr)
|
||||
return False
|
||||
|
||||
|
||||
def get_bioproject_assemblies(bioprojects):
|
||||
"""
|
||||
Get assembly accessions for given BioProjects using Python API
|
||||
|
||||
Args:
|
||||
bioprojects: List of BioProject accessions
|
||||
|
||||
Returns:
|
||||
List of tuples (assembly_accession, organism_name)
|
||||
"""
|
||||
try:
|
||||
from ncbi.datasets.metadata.genome import get_assembly_metadata_by_bioproject_accessions
|
||||
except ImportError:
|
||||
print("Error: ncbi-datasets-pylib not installed", file=sys.stderr)
|
||||
print("Install with: pip install ncbi-datasets-pylib", file=sys.stderr)
|
||||
sys.exit(1)
|
||||
|
||||
assemblies = []
|
||||
|
||||
print(f"Fetching assembly information for {len(bioprojects)} BioProject(s)...")
|
||||
print("")
|
||||
|
||||
for assembly in get_assembly_metadata_by_bioproject_accessions(bioprojects):
|
||||
acc = assembly.accession
|
||||
name = assembly.organism.organism_name
|
||||
assemblies.append((acc, name))
|
||||
print(f" {name}: {acc}")
|
||||
|
||||
print(f"\nFound {len(assemblies)} assemblies")
|
||||
|
||||
return assemblies
|
||||
|
||||
|
||||
def main():
|
||||
parser = argparse.ArgumentParser(
|
||||
description="Download genomes from NCBI using BioProject or Assembly accessions"
|
||||
)
|
||||
|
||||
group = parser.add_mutually_exclusive_group(required=True)
|
||||
group.add_argument(
|
||||
"--bioprojects",
|
||||
nargs="+",
|
||||
help="BioProject accessions (e.g., PRJNA12345 PRJEB67890)"
|
||||
)
|
||||
group.add_argument(
|
||||
"--assemblies",
|
||||
nargs="+",
|
||||
help="Assembly accessions (e.g., GCA_123456789.1 GCF_987654321.1)"
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
"-o", "--output",
|
||||
default="genomes.zip",
|
||||
help="Output zip file name (default: genomes.zip)"
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
"--list-only",
|
||||
action="store_true",
|
||||
help="List assemblies without downloading (BioProject mode only)"
|
||||
)
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
if args.bioprojects:
|
||||
assemblies = get_bioproject_assemblies(args.bioprojects)
|
||||
|
||||
if args.list_only:
|
||||
print("\nAssembly accessions (use with --assemblies to download):")
|
||||
for acc, name in assemblies:
|
||||
print(acc)
|
||||
return
|
||||
|
||||
# Download assemblies
|
||||
assembly_accs = [acc for acc, name in assemblies]
|
||||
success = download_using_cli(assembly_accs, args.output)
|
||||
|
||||
elif args.assemblies:
|
||||
success = download_using_cli(args.assemblies, args.output)
|
||||
|
||||
sys.exit(0 if success else 1)
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
88
skills/phylo_from_buscos/scripts/extract_orthologs.sh
Executable file
88
skills/phylo_from_buscos/scripts/extract_orthologs.sh
Executable file
@@ -0,0 +1,88 @@
|
||||
#!/bin/bash
|
||||
# Extract and reorganize single-copy orthologs from compleasm output
|
||||
#
|
||||
# Usage: bash extract_orthologs.sh LINEAGE_NAME
|
||||
# Example: bash extract_orthologs.sh metazoa
|
||||
#
|
||||
# Author: Bruno de Medeiros (Field Museum)
|
||||
# Based on tutorials by Paul Frandsen (BYU)
|
||||
|
||||
if [ $# -lt 1 ]; then
|
||||
echo "Usage: bash extract_orthologs.sh LINEAGE_NAME"
|
||||
echo " Example: bash extract_orthologs.sh metazoa"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
LINEAGE="$1"
|
||||
|
||||
echo "Extracting single-copy orthologs for lineage: ${LINEAGE}"
|
||||
|
||||
# Create directory for ortholog FASTA files
|
||||
mkdir -p single_copy_orthologs
|
||||
|
||||
# Copy gene_marker.fasta files and rename by species
|
||||
count=0
|
||||
for dir in 01_busco_results/*_compleasm; do
|
||||
if [ ! -d "${dir}" ]; then
|
||||
continue
|
||||
fi
|
||||
|
||||
genome=$(basename "${dir}" _compleasm)
|
||||
|
||||
# Auto-detect the OrthoDB version (odb10, odb11, odb12, etc.)
|
||||
odb_dirs=("${dir}/${LINEAGE}_odb"*)
|
||||
if [ -d "${odb_dirs[0]}" ]; then
|
||||
marker_file="${odb_dirs[0]}/gene_marker.fasta"
|
||||
else
|
||||
echo " Warning: No OrthoDB directory found for ${genome}" >&2
|
||||
continue
|
||||
fi
|
||||
|
||||
if [ -f "${marker_file}" ]; then
|
||||
cp "${marker_file}" "single_copy_orthologs/${genome}.fasta"
|
||||
echo " Extracted: ${genome}"
|
||||
count=$((count + 1))
|
||||
else
|
||||
echo " Warning: Marker file not found for ${genome}" >&2
|
||||
fi
|
||||
done
|
||||
|
||||
if [ ${count} -eq 0 ]; then
|
||||
echo "Error: No gene_marker.fasta files found. Check lineage name." >&2
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo "Extracted ${count} genomes"
|
||||
echo ""
|
||||
echo "Now generating per-locus unaligned FASTA files..."
|
||||
|
||||
cd single_copy_orthologs || exit 1
|
||||
mkdir -p unaligned_aa
|
||||
cd unaligned_aa || exit 1
|
||||
|
||||
# AWK script to split by ortholog ID
|
||||
awk 'BEGIN{RS=">"; FS="\n"} {
|
||||
if (NF > 1) {
|
||||
split($1, b, "_");
|
||||
fnme = b[1] ".fas";
|
||||
n = split(FILENAME, a, "/");
|
||||
species = a[length(a)];
|
||||
gsub(".fasta", "", species);
|
||||
print ">" species "\n" $2 >> fnme;
|
||||
close(fnme);
|
||||
}
|
||||
}' ../*.fasta
|
||||
|
||||
# Fix headers
|
||||
if [[ "$OSTYPE" == "darwin"* ]]; then
|
||||
# macOS
|
||||
sed -i '' -e 's/.fasta//g' *.fas
|
||||
else
|
||||
# Linux
|
||||
sed -i -e 's/.fasta//g' *.fas
|
||||
fi
|
||||
|
||||
num_loci=$(ls -1 *.fas 2>/dev/null | wc -l)
|
||||
echo "Unaligned ortholog files generated: ${num_loci} loci"
|
||||
echo ""
|
||||
echo "Output directory: single_copy_orthologs/unaligned_aa/"
|
||||
59
skills/phylo_from_buscos/scripts/generate_qc_report.sh
Executable file
59
skills/phylo_from_buscos/scripts/generate_qc_report.sh
Executable file
@@ -0,0 +1,59 @@
|
||||
#!/bin/bash
|
||||
# Quality control report generator for compleasm results
|
||||
#
|
||||
# Usage: bash generate_qc_report.sh [output_file.csv]
|
||||
#
|
||||
# Author: Bruno de Medeiros (Field Museum)
|
||||
# Based on tutorials by Paul Frandsen (BYU)
|
||||
|
||||
OUTPUT_FILE="${1:-qc_report.csv}"
|
||||
|
||||
echo "Genome,Complete_SCO,Fragmented,Duplicated,Missing,Completeness(%)" > "${OUTPUT_FILE}"
|
||||
|
||||
count=0
|
||||
for dir in 01_busco_results/*_compleasm; do
|
||||
if [ ! -d "${dir}" ]; then
|
||||
continue
|
||||
fi
|
||||
|
||||
genome=$(basename "${dir}" _compleasm)
|
||||
summary="${dir}/summary.txt"
|
||||
|
||||
if [ -f "${summary}" ]; then
|
||||
# Parse completeness statistics from compleasm format
|
||||
# compleasm uses: S: (single-copy), D: (duplicated), F: (fragmented), M: (missing)
|
||||
# Format: "S:80.93%, 2283" where we need the count (2283)
|
||||
complete=$(grep "^S:" "${summary}" | awk -F',' '{print $2}' | tr -d ' ')
|
||||
duplicated=$(grep "^D:" "${summary}" | awk -F',' '{print $2}' | tr -d ' ')
|
||||
fragmented=$(grep "^F:" "${summary}" | awk -F',' '{print $2}' | tr -d ' ')
|
||||
missing=$(grep "^M:" "${summary}" | awk -F',' '{print $2}' | tr -d ' ')
|
||||
|
||||
# Check if all values were successfully extracted
|
||||
if [ -z "${complete}" ] || [ -z "${fragmented}" ] || [ -z "${missing}" ]; then
|
||||
echo "Warning: Could not parse statistics for ${genome}" >&2
|
||||
continue
|
||||
fi
|
||||
|
||||
# Calculate completeness percentage (Complete / Total * 100)
|
||||
total=$((complete + duplicated + fragmented + missing))
|
||||
if command -v bc &> /dev/null; then
|
||||
completeness=$(echo "scale=2; (${complete} + ${duplicated}) / ${total} * 100" | bc)
|
||||
else
|
||||
# Fallback if bc not available
|
||||
completeness=$(awk "BEGIN {printf \"%.2f\", (${complete} + ${duplicated}) / ${total} * 100}")
|
||||
fi
|
||||
|
||||
echo "${genome},${complete},${fragmented},${duplicated},${missing},${completeness}" >> "${OUTPUT_FILE}"
|
||||
count=$((count + 1))
|
||||
else
|
||||
echo "Warning: Summary file not found for ${genome}" >&2
|
||||
fi
|
||||
done
|
||||
|
||||
if [ ${count} -eq 0 ]; then
|
||||
echo "Error: No compleasm output directories found (*_compleasm)" >&2
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo "QC report generated: ${OUTPUT_FILE}"
|
||||
echo "Genomes analyzed: ${count}"
|
||||
742
skills/phylo_from_buscos/scripts/predownloaded_aliscore_alicut/ALICUT_V2.31.pl
Executable file
742
skills/phylo_from_buscos/scripts/predownloaded_aliscore_alicut/ALICUT_V2.31.pl
Executable file
@@ -0,0 +1,742 @@
|
||||
#!/usr/bin/perl
|
||||
use strict ;
|
||||
use File::Copy ;
|
||||
use Tie::File ;
|
||||
use Fcntl ;
|
||||
use Term::Cap ;
|
||||
use Term::ANSIColor qw(:constants);
|
||||
use Getopt::Std ;
|
||||
|
||||
# updated on 13th february , 2009 by patrick k<>ck
|
||||
# updated on 2nd april , 2009 by patrick k<>ck
|
||||
# updated on 15th june , 2009 by patrick k<>ck
|
||||
# updated on 26th july , 2009 by patrick k<>ck
|
||||
# updated on 7th september, 2011 by patrick k<>ck (alicut v2.3)
|
||||
# updated on 22.2.2017, by patrick k<>ck (alicut v2.31) -> correction of initial warning due to line 547, changed some terminal prints, argv handling commands
|
||||
|
||||
my @answer_remain_stems = ( 'no', 'yes' ) ;
|
||||
my @answer_codons = ( 'no', 'yes' ) ;
|
||||
my @answer_third_pos = ( 'no', 'yes' ) ;
|
||||
|
||||
&argv_handling ( \@answer_remain_stems, \@answer_codons, \@answer_third_pos ) ;
|
||||
&menu ( \@answer_remain_stems, \@answer_codons, \@answer_third_pos ) ;
|
||||
|
||||
|
||||
|
||||
sub argv_handling{
|
||||
|
||||
my $aref_remain_stems = $_[0] ;
|
||||
my $aref_codons = $_[1] ;
|
||||
my $aref_third_pos = $_[2] ;
|
||||
|
||||
my ( $commandline ) = join "", @ARGV ;
|
||||
|
||||
$commandline =~ s/ |\s+// ;
|
||||
my @commands = split "-", $commandline ;
|
||||
shift @commands ;
|
||||
|
||||
for my $single_command ( sort @commands ){
|
||||
|
||||
if ( $single_command =~ /^r$/i ) { @$aref_remain_stems = ( reverse @$aref_remain_stems) }
|
||||
elsif ( $single_command =~ /^c$/i ) { @$aref_codons = ( reverse @$aref_codons ) }
|
||||
elsif ( $single_command =~ /^3$/i ) { @$aref_third_pos = ( reverse @$aref_third_pos ) }
|
||||
elsif ( $single_command =~ /^h$/i ) { &help }
|
||||
elsif ( $single_command =~ /^p$/i ) { &preface }
|
||||
elsif ( $single_command =~ /^s$/i ) {
|
||||
&header ;
|
||||
&commands( \$aref_remain_stems->[0], \$aref_codons->[0], \$aref_third_pos->[0]) ;
|
||||
&start (\$aref_remain_stems->[0], \$aref_codons->[0], \$aref_third_pos->[0])
|
||||
}
|
||||
else { print "\n\t!COMMAND-ERROR!: unknown command \"-", $single_command, "\"\n" }
|
||||
}
|
||||
|
||||
&menu ( \@$aref_remain_stems, \@$aref_codons, \@$aref_third_pos)
|
||||
}
|
||||
|
||||
sub header{
|
||||
|
||||
printf "\n%68s\n", "------------------------------------------------------------" ;
|
||||
printf "%49s\n" , "Welcome to ALICUT V2.31 !" ;
|
||||
printf "%60s\n" , "a Perlscript to cut ALISCORE identified RSS" ;
|
||||
printf "%57s\n" , "written by Patrick Kueck (ZFMK, Bonn)" ;
|
||||
printf "%68s\n\n", "------------------------------------------------------------" ;
|
||||
}
|
||||
|
||||
sub commands{
|
||||
|
||||
my $sref_rem_stems = $_[0] ;
|
||||
my $sref_reo_codon = $_[1] ;
|
||||
my $sref_th_posit = $_[2] ;
|
||||
|
||||
print "\n\t------------------------------------------------------------" ;
|
||||
print "\n\tRemain Stem Position :\t", $$sref_rem_stems ;
|
||||
print "\n\tRemove Codon :\t", $$sref_reo_codon ;
|
||||
print "\n\tRemove 3rd Position :\t", $$sref_th_posit ;
|
||||
print "\n\t------------------------------------------------------------\n" ;
|
||||
}
|
||||
|
||||
sub help{
|
||||
|
||||
print
|
||||
<<info;
|
||||
|
||||
-------------------------------------------------------------------
|
||||
-------------------------------------------------------------------
|
||||
|
||||
General Information and Usage:
|
||||
-------------------------------
|
||||
ALICUT V2.31 removes ALISCORE identified RSS positions
|
||||
in given FASTA file(s) which are listed in the FASTA file cor-
|
||||
responding ALISCORE "List" outfile(s). If structure sequences
|
||||
are implemented, ALICUT V2.3 automatically replaces brackets
|
||||
of non rss positions by dots when they are paired with rss
|
||||
identified positions.
|
||||
|
||||
|
||||
|
||||
Start ALICUT under default
|
||||
-------------------------------------------------------------------
|
||||
To remove all ALISCORE identified RSS positions:
|
||||
|
||||
Type <s> return (via Menu) or
|
||||
Type <perl ALICUT_V2.3.pl -s> <enter> (via command line)
|
||||
|
||||
|
||||
|
||||
R-Option (Remain Stems)
|
||||
-------------------------------------------------------------------
|
||||
To remain all stem positions of identified rss within FASTA file(s):
|
||||
|
||||
Type <r> <return> <s> <enter> (via Menu)
|
||||
Type <perl ALICUT_V2.3.pl -r -s> <enter> (via command line)
|
||||
|
||||
|
||||
|
||||
C-Option (Remove Codon)
|
||||
-------------------------------------------------------------------
|
||||
To translate ALISCORE identified RSS positions of amino-acid data
|
||||
into nucleotide triplet positions before exclusion of randomised
|
||||
sequence sections:
|
||||
|
||||
Type <c> return <s> return (via Menu) or
|
||||
Type <perl ALICUT_V2.3.pl -c -s> <enter> (via command line)
|
||||
|
||||
Note:
|
||||
This option is only useful if you have analysed amino-acid
|
||||
data, but wish to exclude nucleotide positions from the amino-acid
|
||||
data corresponding nucleotide data.
|
||||
Be aware, that the name of the nucleotide data file has to be named
|
||||
equal to the ALISCORE analysed amino-acid data file. The C-option
|
||||
can not be applied on amino-acid sequences. Otherwise, ALICUT
|
||||
excludes the original ALISCORE identified sequence sections.
|
||||
|
||||
|
||||
|
||||
3-Option (Remove 3rd position)
|
||||
-------------------------------------------------------------------
|
||||
To remove ALISCORE identified RSS only if its sequence position is
|
||||
up to amultiple of 3:
|
||||
|
||||
Type <3> <return> <s> <return> (via Menu)
|
||||
Type <perl ALICUT_V2.3.pl -3 -s> <enter> (via command line)
|
||||
|
||||
Note:
|
||||
The 3-Option can be combined with the C-option. In this case,
|
||||
positions of the ALISCORE "List" outfile(s) are translated into
|
||||
codon positions from which only the 3rd positions are excluded.
|
||||
The 3-Option can only be applied on nucleotide data. Otherwise,
|
||||
ALICUT excludes the original ALISCORE identified sequence sections.
|
||||
|
||||
|
||||
|
||||
ALICUT IN and OUT files
|
||||
-------------------------------------------------------------------
|
||||
ALICUT V2.3 needs the original ALISCORE FASTA infile(s) and "List"
|
||||
outfile(s) in the same folder as ALICUT V2.3.
|
||||
|
||||
The "List" outfile(s) must contain the identified RSS positions
|
||||
in one single line, separated by whitespace.
|
||||
|
||||
e.g. 1 3 5 6 8 9 10 11 123 127 10000 10001
|
||||
|
||||
ALICUT V2.0 can handle unlimited FASTA files in one single run.
|
||||
The sole condition is that the Prefix of the ALISCORE "List"
|
||||
outfile(s) are identic with the associated FASTA infile(s).
|
||||
ALICUT V2.3 first searches for the ALISCORE "List" outfile(s),
|
||||
removes the Suffix "_List_random.txt" and searches for the
|
||||
"List" associated FASTA file(s).
|
||||
|
||||
e.g. COI.fas_List_random.txt (ALISCORE "List" outfile)
|
||||
COI.fas (Associated FASTA infile)
|
||||
|
||||
If both files are detected, ALICUT V2.3 excludes the RSS identified
|
||||
positions of the "List" file(s) in the associated
|
||||
FASTA file(s) and saves the changes in a new FASTA outfile,
|
||||
named "ALICUT_FASTAinputname.fas".
|
||||
|
||||
Under the C- and 3-Option, removed sequence positions differ from
|
||||
the original "List" position numbers. Under both options, ALICUT
|
||||
prints the actually removed positions in separate "ALICUT_LIST"
|
||||
outfile(s).
|
||||
|
||||
ALICUT V2.3 generates also an info file "ALICUT_info". This file
|
||||
informs about the number and percentage of removed positions, number
|
||||
of single sequences, single parameter settings, and sequence states
|
||||
of each restricted FASTA file.
|
||||
If structure sequences are identified by ALICUT, ALICUT generates
|
||||
structure info file(s) which lists remaining stem pairs and loop
|
||||
positions, as well as percentages of both structure elements.
|
||||
|
||||
-------------------------------------------------------------------
|
||||
-------------------------------------------------------------------
|
||||
|
||||
|
||||
info
|
||||
;
|
||||
|
||||
print "\tBACK to ALICUT MAIN-Menu:\t\t type <return>\n" ;
|
||||
print "\n\t------------------------------------------------------------\n\t" ;
|
||||
|
||||
chomp ( my $answer_xy = <STDIN> );
|
||||
|
||||
&menu ;
|
||||
|
||||
}
|
||||
|
||||
sub preface{
|
||||
|
||||
print
|
||||
<<preface
|
||||
|
||||
--------------------FASconCAT PREFACE---------------------
|
||||
|
||||
Version : 2.31
|
||||
Language : PERL
|
||||
Last Update : 22nd February, 2017
|
||||
Author : Patrick Kueck, ZFMK Bonn GERMANY
|
||||
e-mail : patrick_kueck\@web.de
|
||||
Homepage : http://www.zfmk.de
|
||||
|
||||
This program is free software; you can whitedistribute it
|
||||
and/or modify it under the terms of the GNU General Public
|
||||
License as published by the Free Software Foundation ;
|
||||
either version 2 of the License, or (at your option) any
|
||||
later version.
|
||||
|
||||
This program is distributed in the hope that it will be
|
||||
useful, but WITHOUT ANY WARRANTY; without even the
|
||||
implied warranty of MERCHANTABILITY or FITNESS FOR A
|
||||
PARTICULAR PURPOSE. See the GNU General Public License for
|
||||
more details.
|
||||
|
||||
You should have received a copy of the GNU General Public
|
||||
License along with this program; if not, write to the Free
|
||||
Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139,
|
||||
USA.
|
||||
|
||||
For further free downloadable programs visit:
|
||||
www.zfmk.de/web/Forschung/Abteilungen/AG_Wgele/index.en.html
|
||||
|
||||
------------------------------------------------------------
|
||||
|
||||
preface
|
||||
;
|
||||
|
||||
print "\tBACK to ALICUT MAIN-Menu:\t\t type <return>\n" ;
|
||||
print "\n\t------------------------------------------------------------\n\t" ;
|
||||
|
||||
chomp ( my $answer_xy = <STDIN> );
|
||||
|
||||
&menu;
|
||||
}
|
||||
|
||||
sub menu{
|
||||
|
||||
my $aref_remain_stems = $_[0] ;
|
||||
my $aref_remove_codon = $_[1] ;
|
||||
my $aref_third_posit = $_[2] ;
|
||||
|
||||
&header ;
|
||||
|
||||
print "\n\tSTART ALICUT:\t\ttype <s> <return>" ;
|
||||
print "\n\tQUIT ALICUT:\t\ttype <q> <return>" ;
|
||||
print "\n\tREMAIN STEMS:\t\ttype <r> <return>" ;
|
||||
print "\n\tREMOVE CODON:\t\ttype <c> <return>" ;
|
||||
print "\n\tREMOVE 3rd:\t\ttype <3> <return>" ;
|
||||
print "\n\tHELP:\t\t\ttype <h> <return>" ;
|
||||
print "\n\tPREFACE:\t\ttype <p> <return>" ;
|
||||
|
||||
&commands ( \$aref_remain_stems->[0], \$aref_remove_codon->[0], \$aref_third_posit->[0] );
|
||||
|
||||
my $answer_opening = &commandline ;
|
||||
|
||||
until ( $answer_opening =~ /^s$|^r$|^c$|^p$|^h$|^1$|^2$|^q$|^3$/i ){
|
||||
|
||||
print "\n\t!COMMAND-ERROR!: unknown command \"$answer_opening\"!\n" ;
|
||||
|
||||
$answer_opening = &commandline ;
|
||||
}
|
||||
|
||||
$answer_opening =~ /^s$/i and do { &start ( \$aref_remain_stems->[0], \$aref_remove_codon->[0], \$aref_third_posit->[0] ) } ;
|
||||
$answer_opening =~ /^r$/i and do { @$aref_remain_stems = (reverse @$aref_remain_stems ); &menu } ;
|
||||
$answer_opening =~ /^c$/i and do { @$aref_remove_codon = (reverse @$aref_remove_codon ); &menu } ;
|
||||
$answer_opening =~ /^3$/i and do { @$aref_third_posit = (reverse @$aref_third_posit ); &menu } ;
|
||||
$answer_opening =~ /^q$/i and do { exit } ;
|
||||
$answer_opening =~ /^h$/i and do { &help } ;
|
||||
$answer_opening =~ /^1$/ and do { &error1 } ;
|
||||
$answer_opening =~ /^2$/ and do { &error2 } ;
|
||||
$answer_opening =~ /^p$/i and do { &preface }
|
||||
}
|
||||
|
||||
sub start{
|
||||
|
||||
my $sref_stems_remain = $_[0] ;
|
||||
my $sref_codon_remove = $_[1] ;
|
||||
my $sref_third_remove = $_[2] ;
|
||||
|
||||
my $j = 0 ;
|
||||
|
||||
open OUTinfo, ">>ALICUT_info.xls" ;
|
||||
print OUTinfo "\nUsed List File\tUsed Fasta file\tremove triplets\tremove 3rd position\tnumber taxa\tbp before\tbp after\tremaining bp [%]\tsequence type\n" ;
|
||||
|
||||
|
||||
|
||||
# Read IN of all List_random.txt files within the same folder as ALICUT and handle it
|
||||
READING:
|
||||
foreach my $file ( <*List_*.txt> ) {
|
||||
|
||||
# Set counter +1
|
||||
$j++;
|
||||
|
||||
|
||||
|
||||
# Read in of the ALISCORE-list outfile
|
||||
&tie_linefeeds ( \$file ) ;
|
||||
( open IN, "<$file" ) or die "n\t!FILE-ERROR!: Can not open listfile $file!\n" ;
|
||||
my $line = <IN> ; chomp $line ;
|
||||
|
||||
# check for correct aliscore list format
|
||||
unless ( $line =~ /^(\d+ )+\d+$|^\d+$/ ) { warn "\t!FILE-WARN!: $file has no ALISCORE list format!\n" ; next READING }
|
||||
|
||||
# Total number of randomized identified positions
|
||||
my @cut_positions = split " ", $line ; close IN ;
|
||||
|
||||
|
||||
|
||||
# "filename.fas_List_random.txt" to "filename.fas"
|
||||
( my $file_fasta = $file ) =~ s/_List_.+// ;
|
||||
|
||||
# Read in of the original ALISCORE fasta infile which belongs to the listfile
|
||||
&tie_linefeeds ( \$file_fasta ) ;
|
||||
( open INfas, "<$file_fasta" ) or warn "\t!FILE-WARN!: Can not find $file_fasta!\n" and next READING ;
|
||||
|
||||
chomp ( my @inputfile = <INfas> ) ; close INfas ;
|
||||
warn "\t!FILE-WARN!: File $file_fasta is empty!\n" if 0 == @inputfile and next READING ;
|
||||
|
||||
# Handle the FASTA file in the way that sequencename and sequence alternate in each line
|
||||
@inputfile = fas_bearbeiten ( @inputfile ) ;
|
||||
|
||||
# Generate a hash: key=>taxon, value => sequenz
|
||||
my %sequence = @inputfile ;
|
||||
my @values = values %sequence ;
|
||||
|
||||
# Determine basepositions before und after cut. Output of cuttings as total number and in percent
|
||||
my $number_sequences = keys %sequence ;
|
||||
my $number_characters_before = length $values[0] ;
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
# Check for correct FASTA format and handling of structure sequence
|
||||
my $sequence_state = 'nt' ;
|
||||
SEQUENCE_CHECK:
|
||||
for my $raw_taxon ( keys %sequence ){
|
||||
|
||||
# if whitespace are between ">" and the next sign within a sequence name, delete these whitespaces
|
||||
$raw_taxon =~ s/^\>\s*/\>/g ;
|
||||
|
||||
# if whitespaces between last sign and newline in sequence name, delete these whitespaces
|
||||
$raw_taxon =~ s/\s*$//g ;
|
||||
|
||||
die "\n\t!FILE-ERROR!: $raw_taxon in $file_fasta is not in FASTA format!\n" if $raw_taxon !~ /^\>/ ;
|
||||
die "\n\t!FILE-ERROR!: Sequence name missing in $file_fasta!\n" if $raw_taxon =~ /^\>$/ ;
|
||||
die "\n\t!FILE-ERROR!: Sequence name $raw_taxon in $file_fasta involves forbidden signs!\n" if $raw_taxon !~ /\w/ ;
|
||||
die "\n\t!FILE-ERROR!: Sequences of $file_fasta have no equal length!\n" if length $sequence{$raw_taxon} != $number_characters_before ;
|
||||
die "\n\t!FILE-ERROR!: Sequence missing in $file_fasta!\n" if $sequence{$raw_taxon} =~ /^\n$|^$/ ;
|
||||
die "\n\t!FILE-ERROR!: Sequence length in $file_fasta is too short to cut all positions!\n" if $number_characters_before < $cut_positions[ $#cut_positions ] ;
|
||||
|
||||
|
||||
|
||||
# Structure handling
|
||||
if ( $sequence{$raw_taxon} =~ /.*\(.*\).*/ ){
|
||||
|
||||
$sequence{$raw_taxon} =~ s/-/./g ;
|
||||
my @strc_elements = split "" , $sequence{$raw_taxon} ;
|
||||
|
||||
for my $str_sign ( @strc_elements ){
|
||||
|
||||
unless ( $str_sign =~ /\(|\)|\./ ){ die "\n\t!FILE-ERROR!: Structure string of $file_fasta involves forbidden signs in $raw_taxon!\n" }
|
||||
}
|
||||
|
||||
my $structurestring = $sequence{$raw_taxon} ;
|
||||
$structurestring =~ s/-/./g ;
|
||||
$sequence{$raw_taxon} = &structure_handling ( \$structurestring, \$$sref_stems_remain, \@cut_positions, \$file_fasta ); next SEQUENCE_CHECK ;
|
||||
}
|
||||
|
||||
|
||||
|
||||
# Check for correct sequence states
|
||||
$sequence{$raw_taxon} =~ s/(\w+)/\U$1/ig ;
|
||||
my @seq_elements = split "" , $sequence{$raw_taxon} ;
|
||||
|
||||
for my $seq_sign ( @seq_elements ){
|
||||
|
||||
unless ( $seq_sign =~ /A|C|G|T|U|-|N|Y|X|R|W|S|K|M|D|V|H|B|Q|E|I|L|F|P|\?/ ){ die "\n\t!FILE-ERROR!: Sequence of $file_fasta involves forbidden signs in $raw_taxon!\n" }
|
||||
}
|
||||
|
||||
if ( $sequence{$raw_taxon} =~ /I|E|L|Q|F|P/ ) { $sequence_state = 'aa' }
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
# Translate cut positions
|
||||
my @fasta_cut;
|
||||
&translate_cut_positions( \$$sref_codon_remove, \$$sref_third_remove, \@cut_positions, \$number_characters_before, \@fasta_cut, \$sequence_state, \$file_fasta );
|
||||
|
||||
|
||||
# Calculate percent of remaining positions
|
||||
my $number_cut_positions = @cut_positions ;
|
||||
my $number_characters_after = $number_characters_before-$number_cut_positions ;
|
||||
|
||||
my $percent_left = sprintf "%.1f", ( $number_characters_after / $number_characters_before ) * 100 ;
|
||||
$percent_left =~ s/\./,/g ;
|
||||
|
||||
|
||||
# Assume uncut positions to $final and print out to ALICUT_$file_fasta
|
||||
if ( $$sref_codon_remove =~ /yes/ && $$sref_third_remove =~ /yes/ ){ open OUT, ">ALICUT_codon_3rd_$file_fasta" }
|
||||
elsif ( $$sref_codon_remove =~ /yes/ && $$sref_third_remove =~ /no/ ){ open OUT, ">ALICUT_codon_$file_fasta" }
|
||||
elsif ( $$sref_codon_remove =~ /no/ && $$sref_third_remove =~ /yes/ ){ open OUT, ">ALICUT_3rd_$file_fasta" }
|
||||
else { open OUT, ">ALICUT_$file_fasta" }
|
||||
|
||||
for ( keys %sequence ){
|
||||
|
||||
my @bases = split "", $sequence{$_} ;
|
||||
my @final = map { $bases[$_] } @fasta_cut ;
|
||||
my $final = $_."\n".( join "", @final )."\n" ;
|
||||
|
||||
print OUT "$final" ;
|
||||
}
|
||||
close OUT;
|
||||
|
||||
|
||||
|
||||
# Print Out of extra infos to ALICUT_info
|
||||
print OUTinfo "$file\t$file_fasta\t$$sref_codon_remove\t$$sref_third_remove\t$number_sequences\t$number_characters_before\t$number_characters_after\t$percent_left\t$sequence_state\n" ;
|
||||
print "\tDone : $file cut to ALICUT_$file_fasta\n"
|
||||
}
|
||||
|
||||
close OUTinfo ;
|
||||
|
||||
|
||||
# Print OUT number of right handled FASTA files in relation to total number of files
|
||||
printf "\n%68s\n", "------------------------------------------------------------" ;
|
||||
printf "%42s\n", "$j FASTA file(s) correctly handled!" ;
|
||||
printf "%57s\n", "Further infos are printed out in Alicut_info.txt!" ;
|
||||
printf "\n%63s\n", "ALICUT V2.0 Finished! Thank you and good bye!" ;
|
||||
printf "%68s\n", "------------------------------------------------------------" ;
|
||||
|
||||
|
||||
&set_timer ;
|
||||
exit ;
|
||||
|
||||
sub tie_linefeeds{
|
||||
|
||||
my $sref_filename = $_[0] ;
|
||||
|
||||
( open IN , "<$$sref_filename" ) or warn "\tError: can not open $$sref_filename!\n" and next READING ;
|
||||
|
||||
(tie ( my @data, 'Tie::File', $$sref_filename )) ;
|
||||
|
||||
warn "\t!FILE-WARN!: $$sref_filename is empty!\n" and next READING if 0 == @data ;
|
||||
|
||||
map { s/\r\n/\n/g } @data ;
|
||||
map { s/\r/\n/g } @data ;
|
||||
|
||||
untie @data ; close IN ;
|
||||
|
||||
}
|
||||
|
||||
sub set_timer{
|
||||
|
||||
my ( $user, $system, $cuser, $csystem ) = times ;
|
||||
|
||||
print <<TIME;
|
||||
|
||||
*** time used: $user sec ***
|
||||
|
||||
TIME
|
||||
|
||||
|
||||
}
|
||||
|
||||
sub translate_cut_positions {
|
||||
|
||||
my $sref_command_codon_remove = $_[0] ;
|
||||
my $sref_command_third_remove = $_[1] ;
|
||||
my $aref_cut_positions = $_[2] ;
|
||||
my $sref_number_characters = $_[3] ;
|
||||
my $aref_remaining_positions = $_[4] ;
|
||||
my $sref_sequence_state = $_[5] ;
|
||||
my $sref_filename = $_[6] ;
|
||||
|
||||
|
||||
# Translate identified RSS aminoacid positions to nucleotide triplet positions
|
||||
if ( $$sref_command_codon_remove =~ /yes/ && $$sref_command_third_remove =~ /no/){
|
||||
|
||||
unless ( $$sref_sequence_state =~ /aa/ ){
|
||||
|
||||
my @fasta_old = @$aref_cut_positions ; @$aref_cut_positions = ();
|
||||
for my $number( @fasta_old ){
|
||||
|
||||
my $newno1 = ($number*3)-2;
|
||||
my $newno2 = $newno1+1;
|
||||
my $newno3 = $newno2+1;
|
||||
|
||||
push @$aref_cut_positions, ( $newno1, $newno2, $newno3 )
|
||||
}
|
||||
|
||||
my $string_cutnumbers = join " ", @$aref_cut_positions ;
|
||||
open OUTnewcut, ">ALICUT_cut_positions_codon.txt" or die "\n\t!FILE-ERROR!: Can not open File ALICUT_cut_positions_codon.txt" ;
|
||||
print OUTnewcut $string_cutnumbers ; close OUTnewcut ;
|
||||
}
|
||||
|
||||
else { warn "\n\t!FILE-WARN!: $$sref_filename include aa sequences!\n\tCodon positions not translated!" }
|
||||
}
|
||||
|
||||
# Translate identified RSS aminoacid positions to nucleotide triplet positions, but remove only third position
|
||||
elsif ( $$sref_command_codon_remove =~ /yes/ && $$sref_command_third_remove =~ /yes/){
|
||||
|
||||
unless ( $$sref_sequence_state =~ /aa/ ){
|
||||
|
||||
my @fasta_old = @$aref_cut_positions ; @$aref_cut_positions = ();
|
||||
for my $number( @fasta_old ){
|
||||
|
||||
push @$aref_cut_positions, ($number*3)
|
||||
}
|
||||
|
||||
my $string_cutnumbers = join " ", @$aref_cut_positions ;
|
||||
open OUTnewcut, ">ALICUT_cut_positions_codon_3rd.txt" or die "\n\t!FILE-ERROR!: Can not open File ALICUT_cut_positions_codon_3rd.txt" ;
|
||||
print OUTnewcut $string_cutnumbers ; close OUTnewcut ;
|
||||
}
|
||||
|
||||
else { warn "\n\t!FILE-WARN!: $$sref_filename include aa sequences!\n\tCodon positions not translated!\n\t3rd codon position not removed!" }
|
||||
}
|
||||
|
||||
# Remove only identified RSS if third position of original sequence
|
||||
elsif ( $$sref_command_codon_remove =~ /no/ && $$sref_command_third_remove =~ /yes/){
|
||||
|
||||
unless ( $$sref_sequence_state =~ /aa/ ){
|
||||
|
||||
my @fasta_old = @$aref_cut_positions ; @$aref_cut_positions = ();
|
||||
for my $number( @fasta_old ){
|
||||
|
||||
if ( $number % 3 == 0 ){ push @$aref_cut_positions, $number }
|
||||
}
|
||||
|
||||
my $string_cutnumbers = join " ", @$aref_cut_positions ;
|
||||
open OUTnewcut, ">ALICUT_cut_positions_3rd.txt" or die "\n\t!FILE-ERROR!: Can not open File ALICUT_cut_positions_3rd.txt" ;
|
||||
print OUTnewcut $string_cutnumbers ; close OUTnewcut
|
||||
}
|
||||
|
||||
else { warn "\n\t!FILE-WARN!: $$sref_filename include aa sequences!\n\tNot only 3rd codon position removed!" }
|
||||
}
|
||||
|
||||
|
||||
# Examine remaining positions
|
||||
my ( %seen, @zahlenreihe ) ;
|
||||
for ( 1 .. $$sref_number_characters ) { push @zahlenreihe, $_-1 }
|
||||
|
||||
for my $value ( @$aref_cut_positions ){ $seen{$value-1}++ }
|
||||
for ( @zahlenreihe ){ unless ( $seen{$_} ){ push @$aref_remaining_positions, $_ } }
|
||||
}
|
||||
}
|
||||
|
||||
sub fas_bearbeiten{
|
||||
|
||||
my @infile = @_ ;
|
||||
|
||||
grep s/(\>.*)/$1\t/, @infile ;
|
||||
grep s/ //g, @infile ;
|
||||
grep s/\n//g, @infile ;
|
||||
grep s/\t/\n/g, @infile ;
|
||||
grep s/\>/\n\>/g, @infile ;
|
||||
my $string = join "", @infile ;
|
||||
@infile = split "\n", $string ;
|
||||
shift @infile ;
|
||||
return @infile ;
|
||||
}
|
||||
|
||||
sub structure_handling{
|
||||
|
||||
my $sref_string = $_[0] ;
|
||||
my $sref_answer_remain = $_[1] ;
|
||||
my $aref_cut_positions = $_[2] ;
|
||||
my $sref_filename = $_[3] ;
|
||||
|
||||
my (
|
||||
|
||||
@pair_infos ,
|
||||
@forward ,
|
||||
@structurestring ,
|
||||
@loops ,
|
||||
@pairs ,
|
||||
%structure_of_position ,
|
||||
%seen_struc
|
||||
|
||||
);
|
||||
|
||||
|
||||
# Stem assignment
|
||||
my @structures = split "", $$sref_string ;
|
||||
my $i = 0 ;
|
||||
CHECKING:
|
||||
for ( @structures ){ $i++ ;
|
||||
|
||||
SWITCH:
|
||||
$structure_of_position{$i} = $_ ;
|
||||
|
||||
if ( $_ =~ /\(/ ){ push @forward, $i and next CHECKING }
|
||||
if ( $_ =~ /\)/ ){ my $pair_1 = pop @forward; push @pairs, ( $pair_1, $i ); push @pair_infos, ( $pair_1.":".$i ); next CHECKING }
|
||||
if ( $_ =~ /\./ ){ push @loops, $i and next CHECKING }
|
||||
}
|
||||
|
||||
@pair_infos = reverse @pair_infos ;
|
||||
|
||||
|
||||
|
||||
|
||||
# Generate listfiles for structure_info file
|
||||
my $pairlist = join "\n\t\t\t\t\t", @pair_infos ;
|
||||
my $looplist = join "\n\t\t\t\t\t", @loops ;
|
||||
|
||||
|
||||
# Number and proportion of stem and loop positions for structure info file
|
||||
my $N_total = @structures ;
|
||||
my $N_stems = @pair_infos ;
|
||||
my $N_loops = $N_total - ( $N_stems * 2 ) ;
|
||||
my $P_loops = ( $N_loops / $N_total ) * 100 ;
|
||||
my $P_stems = 100 - $P_loops ;
|
||||
|
||||
|
||||
# Open structure info outfile
|
||||
open OUTstruc, ">ALICUT_Struc_info_${$sref_filename}.txt" ;
|
||||
|
||||
# Print out
|
||||
print OUTstruc "\nOriginal structure information identified in $$sref_filename:\n\n" ;
|
||||
print OUTstruc "- Number of characters:\t\t\t$N_total\n" ;
|
||||
print OUTstruc "- Number of single loop characters:\t$N_loops [$P_stems %]\n" ;
|
||||
print OUTstruc "- Number of paired stem characters:\t$N_stems [$P_loops %]\n" ;
|
||||
print OUTstruc "\n- Paired stem positions:\t\t$pairlist\n\n" ;
|
||||
print OUTstruc "\n- Loop positions:\t\t\t$looplist\n" ;
|
||||
|
||||
close OUTstruc;
|
||||
|
||||
if ( $$sref_answer_remain =~ /yes/i ){
|
||||
|
||||
my @cut_positions2 = ();
|
||||
|
||||
# Remain rss identified stem positions within the MSA
|
||||
for ( @pairs ){ $seen_struc{$_} = 1 }
|
||||
for ( @$aref_cut_positions ){ unless ( $seen_struc{$_} ){ push @cut_positions2, $_ } }
|
||||
@$aref_cut_positions = @cut_positions2 ;
|
||||
}
|
||||
|
||||
else{
|
||||
|
||||
my %pair = @pairs;
|
||||
|
||||
# Replace paired structure positions of rss identified positions by dots
|
||||
for my $bp_for ( keys %pair ){
|
||||
|
||||
for my $rss ( @$aref_cut_positions ){
|
||||
|
||||
if ( $bp_for == $rss ){ $structure_of_position{$pair{$bp_for}} = "." ; last }
|
||||
if ( $pair{$bp_for} == $rss ){ $structure_of_position{$bp_for} = "." ; last }
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
for ( my $k=1; $k<=@structures-1; $k++ ){ push @structurestring, $structure_of_position{$k} }
|
||||
my $structure_string_neu = join "", @structurestring ;
|
||||
return $structure_string_neu ;
|
||||
|
||||
}
|
||||
|
||||
sub commandline{
|
||||
|
||||
print "\n\tCOMMAND:\t " ;
|
||||
|
||||
chomp ( my $sub_answer_opening = <STDIN> );
|
||||
|
||||
print "\n\t------------------------------------------------------------\n" ;
|
||||
|
||||
return $sub_answer_opening;
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
1271
skills/phylo_from_buscos/scripts/predownloaded_aliscore_alicut/Aliscore.02.2.pl
Executable file
1271
skills/phylo_from_buscos/scripts/predownloaded_aliscore_alicut/Aliscore.02.2.pl
Executable file
File diff suppressed because it is too large
Load Diff
2081
skills/phylo_from_buscos/scripts/predownloaded_aliscore_alicut/Aliscore_module.pm
Executable file
2081
skills/phylo_from_buscos/scripts/predownloaded_aliscore_alicut/Aliscore_module.pm
Executable file
File diff suppressed because it is too large
Load Diff
174
skills/phylo_from_buscos/scripts/query_ncbi_assemblies.py
Executable file
174
skills/phylo_from_buscos/scripts/query_ncbi_assemblies.py
Executable file
@@ -0,0 +1,174 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Query NCBI for available genome assemblies by taxon name
|
||||
|
||||
Usage:
|
||||
python query_ncbi_assemblies.py --taxon "Coleoptera"
|
||||
python query_ncbi_assemblies.py --taxon "Drosophila" --max-results 50
|
||||
python query_ncbi_assemblies.py --taxon "Apis" --refseq-only
|
||||
|
||||
Requires: ncbi-datasets-pylib (pip install ncbi-datasets-pylib)
|
||||
|
||||
Author: Bruno de Medeiros (Field Museum)
|
||||
"""
|
||||
|
||||
import argparse
|
||||
import sys
|
||||
|
||||
|
||||
def query_assemblies_by_taxon(taxon, max_results=20, refseq_only=False):
|
||||
"""
|
||||
Query NCBI for genome assemblies of a given taxon
|
||||
|
||||
Args:
|
||||
taxon: Taxon name (e.g., "Coleoptera", "Drosophila melanogaster")
|
||||
max_results: Maximum number of results to return
|
||||
refseq_only: If True, only return RefSeq assemblies (GCF_*)
|
||||
|
||||
Returns:
|
||||
List of dictionaries with assembly information
|
||||
"""
|
||||
try:
|
||||
from ncbi.datasets import GenomeApi
|
||||
from ncbi.datasets.openapi import ApiClient, ApiException
|
||||
except ImportError:
|
||||
print("Error: ncbi-datasets-pylib not installed", file=sys.stderr)
|
||||
print("Install with: pip install ncbi-datasets-pylib", file=sys.stderr)
|
||||
sys.exit(1)
|
||||
|
||||
assemblies = []
|
||||
|
||||
print(f"Querying NCBI for '{taxon}' genome assemblies...")
|
||||
print(f"(Limiting to {max_results} results)")
|
||||
if refseq_only:
|
||||
print("(RefSeq assemblies only)")
|
||||
print("")
|
||||
|
||||
try:
|
||||
with ApiClient() as api_client:
|
||||
api = GenomeApi(api_client)
|
||||
|
||||
# Query genome assemblies for the taxon
|
||||
genome_summary = api.genome_summary_by_taxon(
|
||||
taxon=taxon,
|
||||
limit=str(max_results),
|
||||
filters_refseq_only=refseq_only
|
||||
)
|
||||
|
||||
if not genome_summary.reports:
|
||||
print(f"No assemblies found for taxon '{taxon}'")
|
||||
return []
|
||||
|
||||
for report in genome_summary.reports:
|
||||
assembly_info = {
|
||||
'accession': report.accession,
|
||||
'organism': report.organism.organism_name,
|
||||
'assembly_level': report.assembly_info.assembly_level,
|
||||
'assembly_name': report.assembly_info.assembly_name,
|
||||
'submission_date': report.assembly_info.release_date if hasattr(report.assembly_info, 'release_date') else 'N/A'
|
||||
}
|
||||
assemblies.append(assembly_info)
|
||||
|
||||
except ApiException as e:
|
||||
print(f"Error querying NCBI: {e}", file=sys.stderr)
|
||||
sys.exit(1)
|
||||
except Exception as e:
|
||||
print(f"Unexpected error: {e}", file=sys.stderr)
|
||||
sys.exit(1)
|
||||
|
||||
return assemblies
|
||||
|
||||
|
||||
def format_table(assemblies):
|
||||
"""
|
||||
Format assemblies as a readable table
|
||||
|
||||
Args:
|
||||
assemblies: List of assembly dictionaries
|
||||
"""
|
||||
if not assemblies:
|
||||
return
|
||||
|
||||
print(f"Found {len(assemblies)} assemblies:\n")
|
||||
|
||||
# Print header
|
||||
print(f"{'#':<4} {'Accession':<20} {'Organism':<40} {'Level':<15} {'Assembly Name':<30}")
|
||||
print("-" * 110)
|
||||
|
||||
# Print data rows
|
||||
for i, asm in enumerate(assemblies, 1):
|
||||
organism = asm['organism'][:38] + '..' if len(asm['organism']) > 40 else asm['organism']
|
||||
assembly_name = asm['assembly_name'][:28] + '..' if len(asm['assembly_name']) > 30 else asm['assembly_name']
|
||||
|
||||
print(f"{i:<4} {asm['accession']:<20} {organism:<40} {asm['assembly_level']:<15} {assembly_name:<30}")
|
||||
|
||||
print("")
|
||||
|
||||
|
||||
def save_accessions(assemblies, output_file):
|
||||
"""
|
||||
Save assembly accessions to a file
|
||||
|
||||
Args:
|
||||
assemblies: List of assembly dictionaries
|
||||
output_file: Output file path
|
||||
"""
|
||||
with open(output_file, 'w') as f:
|
||||
for asm in assemblies:
|
||||
f.write(f"{asm['accession']}\n")
|
||||
|
||||
print(f"Accessions saved to: {output_file}")
|
||||
print(f"You can download these assemblies using:")
|
||||
print(f" python download_ncbi_genomes.py --assemblies $(cat {output_file})")
|
||||
|
||||
|
||||
def main():
|
||||
parser = argparse.ArgumentParser(
|
||||
description="Query NCBI for available genome assemblies by taxon name",
|
||||
epilog="Example: python query_ncbi_assemblies.py --taxon 'Coleoptera' --max-results 50"
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
"--taxon",
|
||||
required=True,
|
||||
help="Taxon name (e.g., 'Coleoptera', 'Drosophila melanogaster')"
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
"--max-results",
|
||||
type=int,
|
||||
default=20,
|
||||
help="Maximum number of results to return (default: 20)"
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
"--refseq-only",
|
||||
action="store_true",
|
||||
help="Only return RefSeq assemblies (GCF_* accessions)"
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
"--save",
|
||||
metavar="FILE",
|
||||
help="Save accessions to a file for later download"
|
||||
)
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
# Query NCBI
|
||||
assemblies = query_assemblies_by_taxon(
|
||||
taxon=args.taxon,
|
||||
max_results=args.max_results,
|
||||
refseq_only=args.refseq_only
|
||||
)
|
||||
|
||||
# Display results
|
||||
format_table(assemblies)
|
||||
|
||||
# Save if requested
|
||||
if args.save and assemblies:
|
||||
save_accessions(assemblies, args.save)
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
240
skills/phylo_from_buscos/scripts/rename_genomes.py
Executable file
240
skills/phylo_from_buscos/scripts/rename_genomes.py
Executable file
@@ -0,0 +1,240 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Rename genome files with clean, meaningful sample names for phylogenomics
|
||||
|
||||
This script helps create a mapping between genome files (often with cryptic
|
||||
accession numbers) and clean species/sample names that will appear in the
|
||||
final phylogenetic tree.
|
||||
|
||||
Usage:
|
||||
# Interactive mode - prompts for names
|
||||
python rename_genomes.py --interactive genome1.fasta genome2.fasta
|
||||
|
||||
# From mapping file (TSV: old_name<TAB>new_name)
|
||||
python rename_genomes.py --mapping samples.tsv
|
||||
|
||||
# Create template mapping file
|
||||
python rename_genomes.py --create-template *.fasta > samples.tsv
|
||||
|
||||
Author: Bruno de Medeiros (Field Museum)
|
||||
Based on tutorials by Paul Frandsen (BYU)
|
||||
"""
|
||||
|
||||
import argparse
|
||||
import os
|
||||
import sys
|
||||
import shutil
|
||||
from pathlib import Path
|
||||
|
||||
|
||||
def sanitize_name(name):
|
||||
"""
|
||||
Sanitize a name to be phylogenomics-safe
|
||||
- Replace spaces with underscores
|
||||
- Remove special characters
|
||||
- Keep only alphanumeric, underscore, hyphen
|
||||
"""
|
||||
# Replace spaces with underscores
|
||||
name = name.replace(' ', '_')
|
||||
# Remove special characters except underscore and hyphen
|
||||
name = ''.join(c for c in name if c.isalnum() or c in '_-')
|
||||
return name
|
||||
|
||||
|
||||
def create_template(genome_files, output=sys.stdout):
|
||||
"""Create a template mapping file"""
|
||||
output.write("# Sample mapping file\n")
|
||||
output.write("# Format: original_filename<TAB>new_sample_name\n")
|
||||
output.write("# Edit the second column with meaningful species/sample names\n")
|
||||
output.write("# Recommended format: [ACCESSION]_[NAME] (e.g., GCA000123456_Penstemon_eatonii)\n")
|
||||
output.write("# This keeps accession for traceability while having readable names in trees\n")
|
||||
output.write("# Names should contain only letters, numbers, underscores, and hyphens\n")
|
||||
output.write("#\n")
|
||||
|
||||
for gfile in genome_files:
|
||||
basename = Path(gfile).stem # Remove extension
|
||||
output.write(f"{gfile}\t{basename}\n")
|
||||
|
||||
|
||||
def read_mapping(mapping_file):
|
||||
"""Read mapping from TSV file"""
|
||||
mapping = {}
|
||||
with open(mapping_file, 'r') as f:
|
||||
for line in f:
|
||||
line = line.strip()
|
||||
# Skip comments and empty lines
|
||||
if not line or line.startswith('#'):
|
||||
continue
|
||||
|
||||
parts = line.split('\t')
|
||||
if len(parts) != 2:
|
||||
print(f"Warning: Skipping invalid line: {line}", file=sys.stderr)
|
||||
continue
|
||||
|
||||
old_name, new_name = parts
|
||||
new_name = sanitize_name(new_name)
|
||||
mapping[old_name] = new_name
|
||||
|
||||
return mapping
|
||||
|
||||
|
||||
def interactive_rename(genome_files):
|
||||
"""Interactively ask for new names"""
|
||||
mapping = {}
|
||||
|
||||
print("Enter new sample names for each genome file.")
|
||||
print("Press Enter to keep the current name.")
|
||||
print("Names will be sanitized (spaces→underscores, special chars removed)\n")
|
||||
|
||||
for gfile in genome_files:
|
||||
current_name = Path(gfile).stem
|
||||
new_name = input(f"{gfile} → [{current_name}]: ").strip()
|
||||
|
||||
if not new_name:
|
||||
new_name = current_name
|
||||
|
||||
new_name = sanitize_name(new_name)
|
||||
mapping[gfile] = new_name
|
||||
print(f" Will rename to: {new_name}.fasta\n")
|
||||
|
||||
return mapping
|
||||
|
||||
|
||||
def rename_files(mapping, dry_run=False, backup=True):
|
||||
"""Rename genome files according to mapping"""
|
||||
|
||||
renamed = []
|
||||
errors = []
|
||||
|
||||
for old_file, new_name in mapping.items():
|
||||
if not os.path.exists(old_file):
|
||||
errors.append(f"File not found: {old_file}")
|
||||
continue
|
||||
|
||||
# Get extension from original file
|
||||
ext = Path(old_file).suffix
|
||||
if not ext:
|
||||
ext = '.fasta'
|
||||
|
||||
new_file = f"{new_name}{ext}"
|
||||
|
||||
# Check if target exists
|
||||
if os.path.exists(new_file) and new_file != old_file:
|
||||
errors.append(f"Target exists: {new_file}")
|
||||
continue
|
||||
|
||||
# Skip if names are the same
|
||||
if old_file == new_file:
|
||||
print(f"Skip (no change): {old_file}")
|
||||
continue
|
||||
|
||||
if dry_run:
|
||||
print(f"[DRY RUN] Would rename: {old_file} → {new_file}")
|
||||
else:
|
||||
# Backup if requested
|
||||
if backup:
|
||||
backup_file = f"{old_file}.backup"
|
||||
shutil.copy2(old_file, backup_file)
|
||||
print(f"Backup created: {backup_file}")
|
||||
|
||||
# Rename
|
||||
shutil.move(old_file, new_file)
|
||||
print(f"Renamed: {old_file} → {new_file}")
|
||||
renamed.append((old_file, new_file))
|
||||
|
||||
return renamed, errors
|
||||
|
||||
|
||||
def main():
|
||||
parser = argparse.ArgumentParser(
|
||||
description="Rename genome files with meaningful sample names for phylogenomics",
|
||||
formatter_class=argparse.RawDescriptionHelpFormatter,
|
||||
epilog="""
|
||||
Examples:
|
||||
# Create template mapping file
|
||||
python rename_genomes.py --create-template *.fasta > samples.tsv
|
||||
# Edit samples.tsv, then apply mapping
|
||||
python rename_genomes.py --mapping samples.tsv
|
||||
|
||||
# Interactive renaming
|
||||
python rename_genomes.py --interactive genome1.fasta genome2.fasta
|
||||
|
||||
# Dry run (preview changes)
|
||||
python rename_genomes.py --mapping samples.tsv --dry-run
|
||||
"""
|
||||
)
|
||||
|
||||
group = parser.add_mutually_exclusive_group(required=True)
|
||||
group.add_argument(
|
||||
'--create-template',
|
||||
nargs='+',
|
||||
metavar='GENOME',
|
||||
help='Create a template mapping file from genome files'
|
||||
)
|
||||
group.add_argument(
|
||||
'--mapping',
|
||||
metavar='FILE',
|
||||
help='TSV file with mapping (old_name<TAB>new_name)'
|
||||
)
|
||||
group.add_argument(
|
||||
'--interactive',
|
||||
nargs='+',
|
||||
metavar='GENOME',
|
||||
help='Interactively rename genome files'
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
'--dry-run',
|
||||
action='store_true',
|
||||
help='Show what would be renamed without actually renaming'
|
||||
)
|
||||
|
||||
parser.add_argument(
|
||||
'--no-backup',
|
||||
action='store_true',
|
||||
help='Do not create backup files'
|
||||
)
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
# Create template
|
||||
if args.create_template:
|
||||
create_template(args.create_template)
|
||||
return
|
||||
|
||||
# Interactive mode
|
||||
if args.interactive:
|
||||
mapping = interactive_rename(args.interactive)
|
||||
# Mapping file mode
|
||||
elif args.mapping:
|
||||
mapping = read_mapping(args.mapping)
|
||||
else:
|
||||
parser.error("No mode specified")
|
||||
|
||||
if not mapping:
|
||||
print("No files to rename", file=sys.stderr)
|
||||
return
|
||||
|
||||
# Perform renaming
|
||||
renamed, errors = rename_files(
|
||||
mapping,
|
||||
dry_run=args.dry_run,
|
||||
backup=not args.no_backup
|
||||
)
|
||||
|
||||
# Summary
|
||||
print("\n" + "="*60)
|
||||
if args.dry_run:
|
||||
print("DRY RUN - No files were actually renamed")
|
||||
else:
|
||||
print(f"Successfully renamed {len(renamed)} file(s)")
|
||||
|
||||
if errors:
|
||||
print(f"\nErrors ({len(errors)}):")
|
||||
for error in errors:
|
||||
print(f" - {error}")
|
||||
sys.exit(1)
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
247
skills/phylo_from_buscos/scripts/run_alicut.sh
Executable file
247
skills/phylo_from_buscos/scripts/run_alicut.sh
Executable file
@@ -0,0 +1,247 @@
|
||||
#!/bin/bash
|
||||
|
||||
# run_alicut.sh
|
||||
# Wrapper script for running ALICUT to remove Aliscore-identified RSS positions
|
||||
# Removes randomly similar sequence sections from alignments
|
||||
#
|
||||
# Usage:
|
||||
# bash run_alicut.sh [aliscore_dir] [options]
|
||||
#
|
||||
# Options:
|
||||
# -r Remain stem positions (for RNA secondary structures)
|
||||
# -c Remove codon (translate AA positions to nucleotide triplets)
|
||||
# -3 Remove only 3rd codon positions
|
||||
# -s Silent mode (non-interactive, use defaults)
|
||||
#
|
||||
# Requirements:
|
||||
# - ALICUT_V2.31.pl in PATH or same directory
|
||||
# - Perl with File::Copy, Tie::File, Term::Cap modules
|
||||
# - Aliscore output directory with *_List_*.txt and original .fas file
|
||||
|
||||
set -euo pipefail
|
||||
|
||||
# Script directory
|
||||
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
|
||||
|
||||
# Check for ALICUT script
|
||||
if command -v ALICUT_V2.31.pl &> /dev/null; then
|
||||
ALICUT_SCRIPT="ALICUT_V2.31.pl"
|
||||
elif [ -f "${SCRIPT_DIR}/ALICUT_V2.31.pl" ]; then
|
||||
ALICUT_SCRIPT="${SCRIPT_DIR}/ALICUT_V2.31.pl"
|
||||
elif [ -f "./ALICUT_V2.31.pl" ]; then
|
||||
ALICUT_SCRIPT="./ALICUT_V2.31.pl"
|
||||
else
|
||||
echo "ERROR: ALICUT_V2.31.pl not found in PATH, script directory, or current directory"
|
||||
echo "Please download from: https://www.zfmk.de/en/research/research-centres-and-groups/alicut"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Function to display usage
|
||||
usage() {
|
||||
cat <<EOF
|
||||
Usage: $0 [aliscore_dir] [options]
|
||||
|
||||
Run ALICUT to remove Aliscore-identified randomly similar sequence sections.
|
||||
|
||||
Arguments:
|
||||
aliscore_dir Directory containing Aliscore output files
|
||||
|
||||
Options:
|
||||
-r Remain stem positions in RNA secondary structure alignments
|
||||
-c Remove entire codon (translates AA RSS positions to nt triplets)
|
||||
-3 Remove only 3rd codon position of identified RSS
|
||||
-s Silent/scripted mode (non-interactive, use defaults)
|
||||
-h Display this help message
|
||||
|
||||
Input Requirements:
|
||||
The aliscore_dir must contain:
|
||||
- Original FASTA alignment file (*.fas)
|
||||
- Aliscore List file (*_List_random.txt or *_List_*.txt)
|
||||
|
||||
Examples:
|
||||
# Basic usage (interactive mode)
|
||||
bash run_alicut.sh aliscore_alignment1
|
||||
|
||||
# Silent mode with defaults
|
||||
bash run_alicut.sh aliscore_alignment1 -s
|
||||
|
||||
# Remain RNA stem positions
|
||||
bash run_alicut.sh aliscore_16S -r -s
|
||||
|
||||
# Remove entire codons (for back-translation)
|
||||
bash run_alicut.sh aliscore_protein1 -c -s
|
||||
|
||||
# Process all Aliscore output directories
|
||||
for dir in aliscore_*/; do
|
||||
bash run_alicut.sh "\${dir}" -s
|
||||
done
|
||||
|
||||
Output Files (in aliscore_dir):
|
||||
- ALICUT_[alignment].fas : Trimmed alignment
|
||||
- ALICUT_info.xls : Statistics (taxa, positions removed, etc.)
|
||||
- ALICUT_Struc_info_*.txt : Structure information (if RNA detected)
|
||||
|
||||
Citation:
|
||||
Kück P, Meusemann K, Dambach J, Thormann B, von Reumont BM, Wägele JW,
|
||||
Misof B (2010) Parametric and non-parametric masking of randomness in
|
||||
sequence alignments can be improved and leads to better resolved trees.
|
||||
Front Zool 7:10. doi: 10.1186/1742-9994-7-10
|
||||
|
||||
EOF
|
||||
exit 0
|
||||
}
|
||||
|
||||
# Parse command line arguments
|
||||
ALISCORE_DIR=""
|
||||
ALICUT_OPTS=""
|
||||
SILENT_MODE=false
|
||||
|
||||
if [ $# -eq 0 ]; then
|
||||
usage
|
||||
fi
|
||||
|
||||
ALISCORE_DIR="$1"
|
||||
shift
|
||||
|
||||
# Validate directory exists
|
||||
if [ ! -d "${ALISCORE_DIR}" ]; then
|
||||
echo "ERROR: Aliscore directory not found: ${ALISCORE_DIR}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Parse ALICUT options
|
||||
while [ $# -gt 0 ]; do
|
||||
case "$1" in
|
||||
-h|--help)
|
||||
usage
|
||||
;;
|
||||
-r)
|
||||
ALICUT_OPTS="${ALICUT_OPTS} -r"
|
||||
shift
|
||||
;;
|
||||
-c)
|
||||
ALICUT_OPTS="${ALICUT_OPTS} -c"
|
||||
shift
|
||||
;;
|
||||
-3)
|
||||
ALICUT_OPTS="${ALICUT_OPTS} -3"
|
||||
shift
|
||||
;;
|
||||
-s|--silent)
|
||||
SILENT_MODE=true
|
||||
ALICUT_OPTS="${ALICUT_OPTS} -s"
|
||||
shift
|
||||
;;
|
||||
*)
|
||||
echo "ERROR: Unknown option: $1"
|
||||
usage
|
||||
;;
|
||||
esac
|
||||
done
|
||||
|
||||
# Change to Aliscore output directory
|
||||
cd "${ALISCORE_DIR}"
|
||||
|
||||
echo "Processing Aliscore output in: ${ALISCORE_DIR}"
|
||||
|
||||
# Find List file
|
||||
LIST_FILE=$(ls *_List_*.txt 2>/dev/null | head -n 1)
|
||||
if [ -z "${LIST_FILE}" ]; then
|
||||
echo "ERROR: No Aliscore List file found (*_List_*.txt)"
|
||||
echo "Make sure Aliscore completed successfully"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo "Found List file: ${LIST_FILE}"
|
||||
|
||||
# Find original FASTA file
|
||||
FASTA_FILE=$(find . -maxdepth 1 \( -name "*.fas" -o -name "*.fasta" \) -type f | head -n 1 | sed 's|^\./||')
|
||||
if [ -z "${FASTA_FILE}" ]; then
|
||||
echo "ERROR: No FASTA alignment file found (*.fas or *.fasta)"
|
||||
echo "ALICUT requires the original alignment file in the same directory as List file"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo "Found FASTA file: ${FASTA_FILE}"
|
||||
|
||||
# Check if List file contains RSS positions
|
||||
RSS_COUNT=$(wc -w < "${LIST_FILE}" || echo "0")
|
||||
if [ "${RSS_COUNT}" -eq 0 ]; then
|
||||
echo "WARNING: List file is empty (no RSS positions identified)"
|
||||
echo "Aliscore found no randomly similar sequences to remove"
|
||||
echo "Skipping ALICUT - alignment is already clean"
|
||||
|
||||
# Create a symbolic link to indicate no trimming was needed
|
||||
ln -sf "${FASTA_FILE}" "ALICUT_${FASTA_FILE}"
|
||||
echo "Created symbolic link: ALICUT_${FASTA_FILE} -> ${FASTA_FILE}"
|
||||
|
||||
cd ..
|
||||
exit 0
|
||||
fi
|
||||
|
||||
echo "Found ${RSS_COUNT} RSS positions to remove"
|
||||
|
||||
# Run ALICUT
|
||||
echo ""
|
||||
echo "Running ALICUT..."
|
||||
echo "Options: ${ALICUT_OPTS}"
|
||||
|
||||
# Construct ALICUT command
|
||||
ALICUT_CMD="perl ${ALICUT_SCRIPT} ${ALICUT_OPTS}"
|
||||
|
||||
if [ "${SILENT_MODE}" = true ]; then
|
||||
echo "Command: ${ALICUT_CMD}"
|
||||
eval ${ALICUT_CMD}
|
||||
else
|
||||
echo "Running ALICUT in interactive mode..."
|
||||
echo "Press 's' and Enter to start with current options"
|
||||
echo ""
|
||||
perl "${ALICUT_SCRIPT}" ${ALICUT_OPTS}
|
||||
fi
|
||||
|
||||
# Check if ALICUT completed successfully
|
||||
if [ $? -eq 0 ]; then
|
||||
echo ""
|
||||
echo "ALICUT completed successfully"
|
||||
|
||||
# Find output file
|
||||
OUTPUT_FILE=$(ls ALICUT_*.fas ALICUT_*.fasta 2>/dev/null | head -n 1)
|
||||
|
||||
if [ -n "${OUTPUT_FILE}" ]; then
|
||||
echo ""
|
||||
echo "Output files:"
|
||||
ls -lh ALICUT_* 2>/dev/null
|
||||
|
||||
# Calculate and report trimming statistics (handle multi-line FASTA format)
|
||||
if [ -f "${OUTPUT_FILE}" ]; then
|
||||
ORIGINAL_LENGTH=$(awk '/^>/ {if (seq) {print seq; seq=""}; next} {seq = seq $0} END {if (seq) print seq}' "${FASTA_FILE}" | head -n 1 | wc -c)
|
||||
TRIMMED_LENGTH=$(awk '/^>/ {if (seq) {print seq; seq=""}; next} {seq = seq $0} END {if (seq) print seq}' "${OUTPUT_FILE}" | head -n 1 | wc -c)
|
||||
REMOVED_LENGTH=$((ORIGINAL_LENGTH - TRIMMED_LENGTH))
|
||||
PERCENT_REMOVED=$(awk "BEGIN {printf \"%.1f\", (${REMOVED_LENGTH}/${ORIGINAL_LENGTH})*100}")
|
||||
|
||||
echo ""
|
||||
echo "Trimming statistics:"
|
||||
echo " Original length: ${ORIGINAL_LENGTH} bp"
|
||||
echo " Trimmed length: ${TRIMMED_LENGTH} bp"
|
||||
echo " Removed: ${REMOVED_LENGTH} bp (${PERCENT_REMOVED}%)"
|
||||
fi
|
||||
|
||||
# Check for info file
|
||||
if [ -f "ALICUT_info.xls" ]; then
|
||||
echo ""
|
||||
echo "Detailed statistics in: ALICUT_info.xls"
|
||||
fi
|
||||
else
|
||||
echo "WARNING: Expected output file ALICUT_*.fas not found"
|
||||
fi
|
||||
else
|
||||
echo "ERROR: ALICUT failed"
|
||||
cd ..
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Return to parent directory
|
||||
cd ..
|
||||
|
||||
echo ""
|
||||
echo "Done: ${ALISCORE_DIR}"
|
||||
248
skills/phylo_from_buscos/scripts/run_aliscore.sh
Executable file
248
skills/phylo_from_buscos/scripts/run_aliscore.sh
Executable file
@@ -0,0 +1,248 @@
|
||||
#!/bin/bash
|
||||
|
||||
# run_aliscore.sh
|
||||
# Wrapper script for running Aliscore on aligned sequences
|
||||
# Identifies randomly similar sequence sections (RSS) in multiple sequence alignments
|
||||
#
|
||||
# Usage:
|
||||
# bash run_aliscore.sh [alignment.fas] [options]
|
||||
#
|
||||
# Options:
|
||||
# -w INT Window size (default: 4)
|
||||
# -r INT Number of random pairs to compare (default: 4*N taxa)
|
||||
# -N Treat gaps as ambiguous characters (recommended for amino acids)
|
||||
# -t TREE Tree file in Newick format for guided comparisons
|
||||
# -l LEVEL Node level for tree-based comparisons
|
||||
# -o TAXA Comma-separated list of outgroup taxa
|
||||
#
|
||||
# Array job usage:
|
||||
# Set SLURM_ARRAY_TASK_ID or PBS_ARRAYID environment variable
|
||||
# Create locus_list.txt with one alignment file per line
|
||||
#
|
||||
# Requirements:
|
||||
# - Aliscore.02.2.pl in PATH or same directory
|
||||
# - Perl with Tie::File and Fcntl modules
|
||||
|
||||
set -euo pipefail
|
||||
|
||||
# Script directory
|
||||
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
|
||||
|
||||
# Check for Aliscore script
|
||||
if command -v Aliscore.02.2.pl &> /dev/null; then
|
||||
ALISCORE_SCRIPT="Aliscore.02.2.pl"
|
||||
elif [ -f "${SCRIPT_DIR}/Aliscore.02.2.pl" ]; then
|
||||
ALISCORE_SCRIPT="${SCRIPT_DIR}/Aliscore.02.2.pl"
|
||||
elif [ -f "./Aliscore.02.2.pl" ]; then
|
||||
ALISCORE_SCRIPT="./Aliscore.02.2.pl"
|
||||
else
|
||||
echo "ERROR: Aliscore.02.2.pl not found in PATH, script directory, or current directory"
|
||||
echo "Please download from: https://www.zfmk.de/en/research/research-centres-and-groups/aliscore"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Function to display usage
|
||||
usage() {
|
||||
cat <<EOF
|
||||
Usage: $0 [alignment.fas] [options]
|
||||
|
||||
Run Aliscore to identify randomly similar sequence sections in alignments.
|
||||
|
||||
Options:
|
||||
-d DIR Base output directory for all Aliscore results (default: aliscore_output)
|
||||
-w INT Window size for sliding window analysis (default: 4)
|
||||
-r INT Number of random sequence pairs to compare (default: 4*N taxa)
|
||||
-N Treat gaps as ambiguous characters (recommended for amino acids)
|
||||
-t FILE Tree file in Newick format for phylogeny-guided comparisons
|
||||
-l LEVEL Node level limit for tree-based comparisons (default: all)
|
||||
-o TAXA Comma-separated list of outgroup taxa for focused comparisons
|
||||
-h Display this help message
|
||||
|
||||
Array Job Mode:
|
||||
If SLURM_ARRAY_TASK_ID or PBS_ARRAYID is set, reads alignment from locus_list.txt
|
||||
Create locus_list.txt with: ls *.fas > locus_list.txt
|
||||
|
||||
Examples:
|
||||
# Basic run with defaults (outputs to aliscore_output/)
|
||||
bash run_aliscore.sh alignment.fas
|
||||
|
||||
# Amino acid sequences with gaps as ambiguous
|
||||
bash run_aliscore.sh protein_alignment.fas -N
|
||||
|
||||
# Custom output directory
|
||||
bash run_aliscore.sh alignment.fas -d my_aliscore_results
|
||||
|
||||
# Custom window size and random pairs
|
||||
bash run_aliscore.sh alignment.fas -w 6 -r 100
|
||||
|
||||
# Tree-guided analysis
|
||||
bash run_aliscore.sh alignment.fas -t species.tre
|
||||
|
||||
# Array job on SLURM
|
||||
ls aligned_aa/*.fas > locus_list.txt
|
||||
sbatch --array=1-\$(wc -l < locus_list.txt) run_aliscore_array.job
|
||||
|
||||
Output Files (in aliscore_output/aliscore_[alignment]/):
|
||||
- [alignment]_List_random.txt : Positions identified as RSS (for ALICUT)
|
||||
- [alignment]_Profile_random.txt: Quality profile for each position
|
||||
- [alignment].svg : Visual plot of scoring profiles
|
||||
|
||||
Citation:
|
||||
Misof B, Misof K (2009) A Monte Carlo approach successfully identifies
|
||||
randomness in multiple sequence alignments: a more objective means of data
|
||||
exclusion. Syst Biol 58(1):21-34. doi: 10.1093/sysbio/syp006
|
||||
|
||||
EOF
|
||||
exit 0
|
||||
}
|
||||
|
||||
# Parse command line arguments
|
||||
ALIGNMENT=""
|
||||
ALISCORE_OPTS=""
|
||||
BASE_OUTPUT_DIR="aliscore_output"
|
||||
|
||||
if [ $# -eq 0 ]; then
|
||||
usage
|
||||
fi
|
||||
|
||||
# Check for array job mode
|
||||
ARRAY_MODE=false
|
||||
ARRAY_ID=""
|
||||
|
||||
if [ -n "${SLURM_ARRAY_TASK_ID:-}" ]; then
|
||||
ARRAY_MODE=true
|
||||
ARRAY_ID="${SLURM_ARRAY_TASK_ID}"
|
||||
elif [ -n "${PBS_ARRAYID:-}" ]; then
|
||||
ARRAY_MODE=true
|
||||
ARRAY_ID="${PBS_ARRAYID}"
|
||||
fi
|
||||
|
||||
# If in array mode, get alignment from locus list
|
||||
if [ "${ARRAY_MODE}" = true ]; then
|
||||
if [ ! -f "locus_list.txt" ]; then
|
||||
echo "ERROR: Array job mode requires locus_list.txt"
|
||||
echo "Create with: ls *.fas > locus_list.txt"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
ALIGNMENT=$(sed -n "${ARRAY_ID}p" locus_list.txt)
|
||||
|
||||
if [ -z "${ALIGNMENT}" ]; then
|
||||
echo "ERROR: Could not read alignment for array index ${ARRAY_ID}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo "Array job ${ARRAY_ID}: Processing ${ALIGNMENT}"
|
||||
|
||||
# Remaining arguments are Aliscore options
|
||||
shift $# # Clear positional parameters
|
||||
set -- "$@" # Reset with remaining args
|
||||
else
|
||||
# First argument is alignment file
|
||||
ALIGNMENT="$1"
|
||||
shift
|
||||
fi
|
||||
|
||||
# Validate alignment file exists
|
||||
if [ ! -f "${ALIGNMENT}" ]; then
|
||||
echo "ERROR: Alignment file not found: ${ALIGNMENT}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Parse Aliscore options
|
||||
while [ $# -gt 0 ]; do
|
||||
case "$1" in
|
||||
-h|--help)
|
||||
usage
|
||||
;;
|
||||
-d|--output-dir)
|
||||
BASE_OUTPUT_DIR="$2"
|
||||
shift 2
|
||||
;;
|
||||
-w)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -w $2"
|
||||
shift 2
|
||||
;;
|
||||
-r)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -r $2"
|
||||
shift 2
|
||||
;;
|
||||
-N)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -N"
|
||||
shift
|
||||
;;
|
||||
-t)
|
||||
if [ ! -f "$2" ]; then
|
||||
echo "ERROR: Tree file not found: $2"
|
||||
exit 1
|
||||
fi
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -t $2"
|
||||
shift 2
|
||||
;;
|
||||
-l)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -l $2"
|
||||
shift 2
|
||||
;;
|
||||
-o)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -o $2"
|
||||
shift 2
|
||||
;;
|
||||
*)
|
||||
echo "ERROR: Unknown option: $1"
|
||||
usage
|
||||
;;
|
||||
esac
|
||||
done
|
||||
|
||||
# Get alignment name without extension
|
||||
ALIGNMENT_NAME=$(basename "${ALIGNMENT}" .fas)
|
||||
ALIGNMENT_NAME=$(basename "${ALIGNMENT_NAME}" .fasta)
|
||||
|
||||
# Create base output directory and specific directory for this alignment
|
||||
mkdir -p "${BASE_OUTPUT_DIR}"
|
||||
OUTPUT_DIR="${BASE_OUTPUT_DIR}/aliscore_${ALIGNMENT_NAME}"
|
||||
mkdir -p "${OUTPUT_DIR}"
|
||||
|
||||
# Copy alignment to output directory
|
||||
cp "${ALIGNMENT}" "${OUTPUT_DIR}/"
|
||||
|
||||
# Change to output directory
|
||||
cd "${OUTPUT_DIR}"
|
||||
|
||||
# Run Aliscore
|
||||
echo "Running Aliscore on ${ALIGNMENT}..."
|
||||
echo "Options: ${ALISCORE_OPTS}"
|
||||
echo "Aliscore script: ${ALISCORE_SCRIPT}"
|
||||
|
||||
# Construct and run Aliscore command
|
||||
ALISCORE_CMD="perl -I${SCRIPT_DIR} ${ALISCORE_SCRIPT} -i $(basename ${ALIGNMENT}) ${ALISCORE_OPTS}"
|
||||
echo "Command: ${ALISCORE_CMD}"
|
||||
|
||||
eval ${ALISCORE_CMD}
|
||||
|
||||
# Check if Aliscore completed successfully
|
||||
if [ $? -eq 0 ]; then
|
||||
echo "Aliscore completed successfully for ${ALIGNMENT}"
|
||||
|
||||
# List output files
|
||||
echo ""
|
||||
echo "Output files in ${OUTPUT_DIR}:"
|
||||
ls -lh *List*.txt *Profile*.txt *.svg 2>/dev/null || echo " (some expected files not generated)"
|
||||
|
||||
# Report RSS positions if found
|
||||
if [ -f "$(basename ${ALIGNMENT})_List_random.txt" ]; then
|
||||
RSS_COUNT=$(wc -w < "$(basename ${ALIGNMENT})_List_random.txt")
|
||||
echo ""
|
||||
echo "Identified ${RSS_COUNT} randomly similar sequence positions"
|
||||
echo "See: ${OUTPUT_DIR}/$(basename ${ALIGNMENT})_List_random.txt"
|
||||
fi
|
||||
else
|
||||
echo "ERROR: Aliscore failed for ${ALIGNMENT}"
|
||||
cd ..
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Return to parent directory
|
||||
cd ..
|
||||
|
||||
echo "Done: ${ALIGNMENT} -> ${OUTPUT_DIR}"
|
||||
270
skills/phylo_from_buscos/scripts/run_aliscore_alicut_batch.sh
Executable file
270
skills/phylo_from_buscos/scripts/run_aliscore_alicut_batch.sh
Executable file
@@ -0,0 +1,270 @@
|
||||
#!/bin/bash
|
||||
|
||||
# run_aliscore_alicut_batch.sh
|
||||
# Batch processing script for Aliscore + ALICUT alignment trimming
|
||||
# Processes all alignments in a directory through both tools sequentially
|
||||
#
|
||||
# Usage:
|
||||
# bash run_aliscore_alicut_batch.sh [alignment_dir] [options]
|
||||
#
|
||||
# This script:
|
||||
# 1. Runs Aliscore on all alignments to identify RSS
|
||||
# 2. Runs ALICUT on each Aliscore output to remove RSS
|
||||
# 3. Collects trimmed alignments in output directory
|
||||
#
|
||||
# Requirements:
|
||||
# - run_aliscore.sh and run_alicut.sh in same directory or PATH
|
||||
# - Aliscore.02.2.pl and ALICUT_V2.31.pl available
|
||||
|
||||
set -euo pipefail
|
||||
|
||||
# Script directory
|
||||
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
|
||||
|
||||
# Function to display usage
|
||||
usage() {
|
||||
cat <<EOF
|
||||
Usage: $0 [alignment_dir] [options]
|
||||
|
||||
Batch process multiple alignments through Aliscore and ALICUT.
|
||||
|
||||
Arguments:
|
||||
alignment_dir Directory containing aligned FASTA files (*.fas)
|
||||
|
||||
Options:
|
||||
-o DIR Output directory for trimmed alignments (default: aliscore_alicut_trimmed)
|
||||
-d DIR Base directory for Aliscore outputs (default: aliscore_output)
|
||||
-w INT Aliscore window size (default: 4)
|
||||
-r INT Aliscore random pairs (default: 4*N)
|
||||
-N Aliscore: treat gaps as ambiguous (recommended for AA)
|
||||
--remain-stems ALICUT: remain RNA stem positions
|
||||
--remove-codon ALICUT: remove entire codons (for back-translation)
|
||||
--remove-3rd ALICUT: remove only 3rd codon positions
|
||||
-h Display this help message
|
||||
|
||||
Examples:
|
||||
# Basic usage for amino acid alignments
|
||||
bash run_aliscore_alicut_batch.sh aligned_aa/ -N
|
||||
|
||||
# Custom window size
|
||||
bash run_aliscore_alicut_batch.sh aligned_aa/ -w 6 -N
|
||||
|
||||
# With RNA structure preservation
|
||||
bash run_aliscore_alicut_batch.sh aligned_rrna/ --remain-stems
|
||||
|
||||
Output:
|
||||
- aliscore_output/aliscore_[locus]/ : Individual Aliscore results per locus
|
||||
- aliscore_alicut_trimmed/ : Final trimmed alignments
|
||||
- aliscore_alicut_trimmed/trimming_summary.txt : Statistics for all loci
|
||||
|
||||
EOF
|
||||
exit 0
|
||||
}
|
||||
|
||||
# Default parameters
|
||||
ALIGNMENT_DIR=""
|
||||
OUTPUT_DIR="aliscore_alicut_trimmed"
|
||||
ALISCORE_BASE_DIR="aliscore_output"
|
||||
ALISCORE_OPTS=""
|
||||
ALICUT_OPTS="-s" # Silent mode by default
|
||||
|
||||
if [ $# -eq 0 ]; then
|
||||
usage
|
||||
fi
|
||||
|
||||
ALIGNMENT_DIR="$1"
|
||||
shift
|
||||
|
||||
# Validate alignment directory
|
||||
if [ ! -d "${ALIGNMENT_DIR}" ]; then
|
||||
echo "ERROR: Alignment directory not found: ${ALIGNMENT_DIR}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Parse options
|
||||
while [ $# -gt 0 ]; do
|
||||
case "$1" in
|
||||
-h|--help)
|
||||
usage
|
||||
;;
|
||||
-o|--output)
|
||||
OUTPUT_DIR="$2"
|
||||
shift 2
|
||||
;;
|
||||
-d|--aliscore-dir)
|
||||
ALISCORE_BASE_DIR="$2"
|
||||
shift 2
|
||||
;;
|
||||
-w)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -w $2"
|
||||
shift 2
|
||||
;;
|
||||
-r)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -r $2"
|
||||
shift 2
|
||||
;;
|
||||
-N)
|
||||
ALISCORE_OPTS="${ALISCORE_OPTS} -N"
|
||||
shift
|
||||
;;
|
||||
--remain-stems)
|
||||
ALICUT_OPTS="${ALICUT_OPTS} -r"
|
||||
shift
|
||||
;;
|
||||
--remove-codon)
|
||||
ALICUT_OPTS="${ALICUT_OPTS} -c"
|
||||
shift
|
||||
;;
|
||||
--remove-3rd)
|
||||
ALICUT_OPTS="${ALICUT_OPTS} -3"
|
||||
shift
|
||||
;;
|
||||
*)
|
||||
echo "ERROR: Unknown option: $1"
|
||||
usage
|
||||
;;
|
||||
esac
|
||||
done
|
||||
|
||||
# Check for wrapper scripts
|
||||
RUN_ALISCORE="${SCRIPT_DIR}/run_aliscore.sh"
|
||||
RUN_ALICUT="${SCRIPT_DIR}/run_alicut.sh"
|
||||
|
||||
if [ ! -f "${RUN_ALISCORE}" ]; then
|
||||
echo "ERROR: run_aliscore.sh not found: ${RUN_ALISCORE}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [ ! -f "${RUN_ALICUT}" ]; then
|
||||
echo "ERROR: run_alicut.sh not found: ${RUN_ALICUT}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# Create output directory
|
||||
mkdir -p "${OUTPUT_DIR}"
|
||||
|
||||
# Find all FASTA files
|
||||
ALIGNMENTS=($(find "${ALIGNMENT_DIR}" -maxdepth 1 -name "*.fas" -o -name "*.fasta"))
|
||||
|
||||
if [ ${#ALIGNMENTS[@]} -eq 0 ]; then
|
||||
echo "ERROR: No FASTA files found in ${ALIGNMENT_DIR}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo "Found ${#ALIGNMENTS[@]} alignments to process"
|
||||
echo "Aliscore options: ${ALISCORE_OPTS}"
|
||||
echo "ALICUT options: ${ALICUT_OPTS}"
|
||||
echo ""
|
||||
|
||||
# Initialize summary file
|
||||
SUMMARY_FILE="${OUTPUT_DIR}/trimming_summary.txt"
|
||||
echo -e "Locus\tOriginal_Length\tTrimmed_Length\tRemoved_Positions\tPercent_Removed\tRSS_Count" > "${SUMMARY_FILE}"
|
||||
|
||||
# Process each alignment
|
||||
SUCCESS_COUNT=0
|
||||
FAIL_COUNT=0
|
||||
|
||||
for ALIGNMENT in "${ALIGNMENTS[@]}"; do
|
||||
LOCUS=$(basename "${ALIGNMENT}" .fas)
|
||||
LOCUS=$(basename "${LOCUS}" .fasta)
|
||||
|
||||
echo "=========================================="
|
||||
echo "Processing: ${LOCUS}"
|
||||
echo "=========================================="
|
||||
|
||||
# Step 1: Run Aliscore
|
||||
echo ""
|
||||
echo "Step 1/2: Running Aliscore..."
|
||||
|
||||
if bash "${RUN_ALISCORE}" "${ALIGNMENT}" -d "${ALISCORE_BASE_DIR}" ${ALISCORE_OPTS}; then
|
||||
echo "Aliscore completed for ${LOCUS}"
|
||||
else
|
||||
echo "ERROR: Aliscore failed for ${LOCUS}"
|
||||
FAIL_COUNT=$((FAIL_COUNT + 1))
|
||||
continue
|
||||
fi
|
||||
|
||||
# Step 2: Run ALICUT
|
||||
echo ""
|
||||
echo "Step 2/2: Running ALICUT..."
|
||||
|
||||
ALISCORE_DIR="${ALISCORE_BASE_DIR}/aliscore_${LOCUS}"
|
||||
|
||||
if [ ! -d "${ALISCORE_DIR}" ]; then
|
||||
echo "ERROR: Aliscore output directory not found: ${ALISCORE_DIR}"
|
||||
FAIL_COUNT=$((FAIL_COUNT + 1))
|
||||
continue
|
||||
fi
|
||||
|
||||
if bash "${RUN_ALICUT}" "${ALISCORE_DIR}" ${ALICUT_OPTS}; then
|
||||
echo "ALICUT completed for ${LOCUS}"
|
||||
else
|
||||
echo "ERROR: ALICUT failed for ${LOCUS}"
|
||||
FAIL_COUNT=$((FAIL_COUNT + 1))
|
||||
continue
|
||||
fi
|
||||
|
||||
# Copy trimmed alignment to output directory
|
||||
TRIMMED_FILE=$(find "${ALISCORE_DIR}" -name "ALICUT_*.fas" -o -name "ALICUT_*.fasta" | head -n 1)
|
||||
|
||||
if [ -n "${TRIMMED_FILE}" ] && [ -f "${TRIMMED_FILE}" ]; then
|
||||
cp "${TRIMMED_FILE}" "${OUTPUT_DIR}/${LOCUS}_trimmed.fas"
|
||||
echo "Trimmed alignment: ${OUTPUT_DIR}/${LOCUS}_trimmed.fas"
|
||||
|
||||
# Calculate statistics (handle multi-line FASTA format)
|
||||
ORIGINAL_LENGTH=$(awk '/^>/ {if (seq) {print seq; seq=""}; next} {seq = seq $0} END {if (seq) print seq}' "${ALIGNMENT}" | head -n 1 | tr -d ' ' | wc -c)
|
||||
TRIMMED_LENGTH=$(awk '/^>/ {if (seq) {print seq; seq=""}; next} {seq = seq $0} END {if (seq) print seq}' "${TRIMMED_FILE}" | head -n 1 | tr -d ' ' | wc -c)
|
||||
REMOVED_LENGTH=$((ORIGINAL_LENGTH - TRIMMED_LENGTH))
|
||||
PERCENT_REMOVED=$(awk "BEGIN {printf \"%.2f\", (${REMOVED_LENGTH}/${ORIGINAL_LENGTH})*100}")
|
||||
|
||||
# Count RSS positions
|
||||
LIST_FILE=$(find "${ALISCORE_DIR}" -name "*_List_*.txt" | head -n 1)
|
||||
RSS_COUNT=$(wc -w < "${LIST_FILE}" 2>/dev/null || echo "0")
|
||||
|
||||
# Append to summary
|
||||
echo -e "${LOCUS}\t${ORIGINAL_LENGTH}\t${TRIMMED_LENGTH}\t${REMOVED_LENGTH}\t${PERCENT_REMOVED}\t${RSS_COUNT}" >> "${SUMMARY_FILE}"
|
||||
|
||||
SUCCESS_COUNT=$((SUCCESS_COUNT + 1))
|
||||
else
|
||||
echo "WARNING: Trimmed file not found for ${LOCUS}"
|
||||
FAIL_COUNT=$((FAIL_COUNT + 1))
|
||||
fi
|
||||
|
||||
echo ""
|
||||
done
|
||||
|
||||
# Final report
|
||||
echo "=========================================="
|
||||
echo "BATCH PROCESSING COMPLETE"
|
||||
echo "=========================================="
|
||||
echo ""
|
||||
echo "Successfully processed: ${SUCCESS_COUNT}/${#ALIGNMENTS[@]} alignments"
|
||||
echo "Failed: ${FAIL_COUNT}/${#ALIGNMENTS[@]} alignments"
|
||||
echo ""
|
||||
echo "Output directory: ${OUTPUT_DIR}"
|
||||
echo "Trimmed alignments: ${OUTPUT_DIR}/*_trimmed.fas"
|
||||
echo "Summary statistics: ${SUMMARY_FILE}"
|
||||
echo ""
|
||||
|
||||
# Display summary statistics
|
||||
if [ ${SUCCESS_COUNT} -gt 0 ]; then
|
||||
echo "Overall trimming statistics:"
|
||||
awk 'NR>1 {
|
||||
total_orig += $2;
|
||||
total_trim += $3;
|
||||
total_removed += $4;
|
||||
count++
|
||||
}
|
||||
END {
|
||||
if (count > 0) {
|
||||
avg_removed = (total_removed / total_orig) * 100;
|
||||
printf " Total positions before: %d\n", total_orig;
|
||||
printf " Total positions after: %d\n", total_trim;
|
||||
printf " Total removed: %d (%.2f%%)\n", total_removed, avg_removed;
|
||||
printf " Average per locus: %.2f%% removed\n", avg_removed;
|
||||
}
|
||||
}' "${SUMMARY_FILE}"
|
||||
fi
|
||||
|
||||
echo ""
|
||||
echo "Done!"
|
||||
125
skills/phylo_from_buscos/templates/README.md
Normal file
125
skills/phylo_from_buscos/templates/README.md
Normal file
@@ -0,0 +1,125 @@
|
||||
# Phylogenomics Workflow Templates
|
||||
|
||||
This directory contains template scripts for running the phylogenomics pipeline across different computing environments.
|
||||
|
||||
## Directory Structure
|
||||
|
||||
```
|
||||
templates/
|
||||
├── slurm/ # SLURM job scheduler templates
|
||||
├── pbs/ # PBS/Torque job scheduler templates
|
||||
└── local/ # Local machine templates (with GNU parallel support)
|
||||
```
|
||||
|
||||
## Template Naming Convention
|
||||
|
||||
Templates follow a consistent naming pattern: `NN_step_name[_variant].ext`
|
||||
|
||||
- `NN`: Step number (e.g., `02` for compleasm, `08a` for partition search)
|
||||
- `step_name`: Descriptive name of the pipeline step
|
||||
- `_variant`: Optional variant (e.g., `_first`, `_parallel`, `_serial`)
|
||||
- `.ext`: File extension (`.job` for schedulers, `.sh` for local scripts)
|
||||
|
||||
## Available Templates
|
||||
|
||||
### Step 2: Ortholog Identification (compleasm)
|
||||
|
||||
**SLURM:**
|
||||
- `02_compleasm_first.job` - Process first genome to download lineage database
|
||||
- `02_compleasm_parallel.job` - Array job for remaining genomes
|
||||
|
||||
**PBS:**
|
||||
- `02_compleasm_first.job` - Process first genome to download lineage database
|
||||
- `02_compleasm_parallel.job` - Array job for remaining genomes
|
||||
|
||||
**Local:**
|
||||
- `02_compleasm_first.sh` - Process first genome to download lineage database
|
||||
- `02_compleasm_parallel.sh` - GNU parallel for remaining genomes
|
||||
|
||||
### Step 8A: Partition Model Selection
|
||||
|
||||
**SLURM:**
|
||||
- `08a_partition_search.job` - IQ-TREE partition model search with TESTMERGEONLY
|
||||
|
||||
**PBS:**
|
||||
- `08a_partition_search.job` - IQ-TREE partition model search with TESTMERGEONLY
|
||||
|
||||
**Local:**
|
||||
- `08a_partition_search.sh` - IQ-TREE partition model search with TESTMERGEONLY
|
||||
|
||||
### Step 8C: Individual Gene Trees
|
||||
|
||||
**SLURM:**
|
||||
- `08c_gene_trees_array.job` - Array job for parallel gene tree estimation
|
||||
|
||||
**PBS:**
|
||||
- `08c_gene_trees_array.job` - Array job for parallel gene tree estimation
|
||||
|
||||
**Local:**
|
||||
- `08c_gene_trees_parallel.sh` - GNU parallel for gene tree estimation
|
||||
- `08c_gene_trees_serial.sh` - Serial processing (for debugging/limited resources)
|
||||
|
||||
## Placeholders
|
||||
|
||||
Templates contain placeholders that must be replaced with user-specific values:
|
||||
|
||||
| Placeholder | Description | Example |
|
||||
|-------------|-------------|---------|
|
||||
| `TOTAL_THREADS` | Total CPU cores available | `64` |
|
||||
| `THREADS_PER_JOB` | Threads per concurrent job | `16` |
|
||||
| `NUM_GENOMES` | Number of genomes in analysis | `20` |
|
||||
| `NUM_LOCI` | Number of loci/alignments | `2795` |
|
||||
| `LINEAGE` | BUSCO lineage dataset | `insecta_odb10` |
|
||||
| `MODEL_SET` | Comma-separated substitution models | `LG,WAG,JTT,Q.pfam` |
|
||||
|
||||
## Usage
|
||||
|
||||
### For Claude (LLM)
|
||||
|
||||
When a user requests scripts for a specific computing environment:
|
||||
|
||||
1. **Read the appropriate template** using the Read tool
|
||||
2. **Replace placeholders** with user-specified values
|
||||
3. **Present the customized script** to the user
|
||||
4. **Provide setup instructions** (e.g., how many genomes, how to calculate thread allocation)
|
||||
|
||||
Example:
|
||||
```python
|
||||
# Read template
|
||||
template = Read("templates/slurm/02_compleasm_first.job")
|
||||
|
||||
# Replace placeholders
|
||||
script = template.replace("TOTAL_THREADS", "64")
|
||||
script = script.replace("LINEAGE", "insecta_odb10")
|
||||
|
||||
# Present to user
|
||||
print(script)
|
||||
```
|
||||
|
||||
### For Users
|
||||
|
||||
Templates are not meant to be used directly. Instead:
|
||||
|
||||
1. Follow the workflow in `SKILL.md`
|
||||
2. Answer Claude's questions about your setup
|
||||
3. Claude will fetch the appropriate template and customize it for you
|
||||
4. Copy the customized script Claude provides
|
||||
|
||||
## Benefits of This Structure
|
||||
|
||||
1. **Reduced token usage**: Claude only reads templates when needed
|
||||
2. **Easier maintenance**: Update one template file instead of multiple locations in SKILL.md
|
||||
3. **Consistency**: All users get the same base template structure
|
||||
4. **Clarity**: Separate files are easier to review than inline code
|
||||
5. **Extensibility**: Easy to add new templates for additional tools or variants
|
||||
|
||||
## Adding New Templates
|
||||
|
||||
When adding new templates:
|
||||
|
||||
1. **Follow naming convention**: `NN_descriptive_name[_variant].ext`
|
||||
2. **Include clear comments**: Explain what the script does
|
||||
3. **Use consistent placeholders**: Match existing placeholder names
|
||||
4. **Test thoroughly**: Ensure placeholders are complete and correct
|
||||
5. **Update this README**: Add the new template to the "Available Templates" section
|
||||
6. **Update SKILL.md**: Reference the new template in the appropriate workflow step
|
||||
@@ -0,0 +1,26 @@
|
||||
#!/bin/bash
|
||||
# run_compleasm_first.sh
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
# User-specified total CPU threads
|
||||
TOTAL_THREADS=TOTAL_THREADS # Replace with total cores you want to use (e.g., 16, 32, 64)
|
||||
echo "Processing first genome with ${TOTAL_THREADS} CPU threads to download lineage database..."
|
||||
|
||||
# Create output directory
|
||||
mkdir -p 01_busco_results
|
||||
|
||||
# Process FIRST genome only
|
||||
first_genome=$(head -n 1 genome_list.txt)
|
||||
genome_name=$(basename ${first_genome} .fasta)
|
||||
echo "Processing: ${genome_name}"
|
||||
|
||||
compleasm run \
|
||||
-a ${first_genome} \
|
||||
-o 01_busco_results/${genome_name}_compleasm \
|
||||
-l LINEAGE \
|
||||
-t ${TOTAL_THREADS}
|
||||
|
||||
echo ""
|
||||
echo "First genome complete! Lineage database is now cached."
|
||||
echo "Now run the parallel script for remaining genomes: bash run_compleasm_parallel.sh"
|
||||
@@ -0,0 +1,33 @@
|
||||
#!/bin/bash
|
||||
# run_compleasm_parallel.sh
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
# Threading configuration (adjust based on your system)
|
||||
TOTAL_THREADS=TOTAL_THREADS # Total cores to use (e.g., 64)
|
||||
THREADS_PER_JOB=THREADS_PER_JOB # Threads per genome (e.g., 16)
|
||||
CONCURRENT_JOBS=$((TOTAL_THREADS / THREADS_PER_JOB)) # Calculated automatically
|
||||
|
||||
echo "Configuration:"
|
||||
echo " Total threads: ${TOTAL_THREADS}"
|
||||
echo " Threads per genome: ${THREADS_PER_JOB}"
|
||||
echo " Concurrent genomes: ${CONCURRENT_JOBS}"
|
||||
echo ""
|
||||
|
||||
# Create output directory
|
||||
mkdir -p 01_busco_results
|
||||
|
||||
# Process remaining genomes (skip first one) in parallel
|
||||
tail -n +2 genome_list.txt | parallel -j ${CONCURRENT_JOBS} '
|
||||
genome_name=$(basename {} .fasta)
|
||||
echo "Processing ${genome_name} with THREADS_PER_JOB threads..."
|
||||
|
||||
compleasm run \
|
||||
-a {} \
|
||||
-o 01_busco_results/${genome_name}_compleasm \
|
||||
-l LINEAGE \
|
||||
-t THREADS_PER_JOB
|
||||
'
|
||||
|
||||
echo ""
|
||||
echo "All genomes processed!"
|
||||
@@ -0,0 +1,20 @@
|
||||
#!/bin/bash
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
cd 06_concatenation
|
||||
|
||||
iqtree \
|
||||
-s FcC_supermatrix.fas \
|
||||
-spp partition_def.txt \
|
||||
-nt 18 \
|
||||
-safe \
|
||||
-pre partition_search \
|
||||
-m TESTMERGEONLY \
|
||||
-mset MODEL_SET \
|
||||
-msub nuclear \
|
||||
-rcluster 10 \
|
||||
-bb 1000 \
|
||||
-alrt 1000
|
||||
|
||||
echo "Partition search complete! Best scheme: partition_search.best_scheme.nex"
|
||||
@@ -0,0 +1,17 @@
|
||||
#!/bin/bash
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
cd trimmed_aa
|
||||
|
||||
# Create list of alignments
|
||||
ls *_trimmed.fas > locus_alignments.txt
|
||||
|
||||
# Run IQ-TREE in parallel (adjust -j for number of concurrent jobs)
|
||||
cat locus_alignments.txt | parallel -j 4 '
|
||||
prefix=$(basename {} _trimmed.fas)
|
||||
iqtree -s {} -m MFP -bb 1000 -bnni -czb -pre ${prefix} -nt 1
|
||||
echo "Tree complete: ${prefix}"
|
||||
'
|
||||
|
||||
echo "All gene trees complete!"
|
||||
@@ -0,0 +1,13 @@
|
||||
#!/bin/bash
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
cd trimmed_aa
|
||||
|
||||
for locus in *_trimmed.fas; do
|
||||
prefix=$(basename ${locus} _trimmed.fas)
|
||||
echo "Processing ${prefix}..."
|
||||
iqtree -s ${locus} -m MFP -bb 1000 -bnni -czb -pre ${prefix} -nt 1
|
||||
done
|
||||
|
||||
echo "All gene trees complete!"
|
||||
@@ -0,0 +1,27 @@
|
||||
#!/bin/bash
|
||||
#PBS -N compleasm_first
|
||||
#PBS -l nodes=1:ppn=TOTAL_THREADS # Replace with total available CPUs (e.g., 64)
|
||||
#PBS -l mem=384gb # Adjust based on ppn × 6GB
|
||||
#PBS -l walltime=24:00:00
|
||||
|
||||
cd $PBS_O_WORKDIR
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
mkdir -p logs
|
||||
mkdir -p 01_busco_results
|
||||
|
||||
# Process FIRST genome only (downloads lineage database)
|
||||
first_genome=$(head -n 1 genome_list.txt)
|
||||
genome_name=$(basename ${first_genome} .fasta)
|
||||
echo "Processing first genome: ${genome_name} with $PBS_NUM_PPN threads..."
|
||||
echo "This will download the BUSCO lineage database for subsequent runs."
|
||||
|
||||
compleasm run \
|
||||
-a ${first_genome} \
|
||||
-o 01_busco_results/${genome_name}_compleasm \
|
||||
-l LINEAGE \
|
||||
-t $PBS_NUM_PPN
|
||||
|
||||
echo "First genome complete! Lineage database is now cached."
|
||||
echo "Submit the parallel job for remaining genomes: qsub run_compleasm_parallel.job"
|
||||
@@ -0,0 +1,24 @@
|
||||
#!/bin/bash
|
||||
#PBS -N compleasm_parallel
|
||||
#PBS -t 2-NUM_GENOMES # Start from genome 2 (first genome already processed)
|
||||
#PBS -l nodes=1:ppn=THREADS_PER_JOB # e.g., 16 for 64-core system
|
||||
#PBS -l mem=96gb # Adjust based on ppn × 6GB
|
||||
#PBS -l walltime=48:00:00
|
||||
|
||||
cd $PBS_O_WORKDIR
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
mkdir -p 01_busco_results
|
||||
|
||||
# Get genome for this array task
|
||||
genome=$(sed -n "${PBS_ARRAYID}p" genome_list.txt)
|
||||
genome_name=$(basename ${genome} .fasta)
|
||||
|
||||
echo "Processing ${genome_name} with $PBS_NUM_PPN threads..."
|
||||
|
||||
compleasm run \
|
||||
-a ${genome} \
|
||||
-o 01_busco_results/${genome_name}_compleasm \
|
||||
-l LINEAGE \
|
||||
-t $PBS_NUM_PPN
|
||||
@@ -0,0 +1,22 @@
|
||||
#!/bin/bash
|
||||
#PBS -N iqtree_partition
|
||||
#PBS -l nodes=1:ppn=18
|
||||
#PBS -l mem=72gb
|
||||
#PBS -l walltime=72:00:00
|
||||
|
||||
cd $PBS_O_WORKDIR/06_concatenation
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
iqtree \
|
||||
-s FcC_supermatrix.fas \
|
||||
-spp partition_def.txt \
|
||||
-nt 18 \
|
||||
-safe \
|
||||
-pre partition_search \
|
||||
-m TESTMERGEONLY \
|
||||
-mset MODEL_SET \
|
||||
-msub nuclear \
|
||||
-rcluster 10 \
|
||||
-bb 1000 \
|
||||
-alrt 1000
|
||||
@@ -0,0 +1,26 @@
|
||||
#!/bin/bash
|
||||
#PBS -N iqtree_genes
|
||||
#PBS -t 1-NUM_LOCI
|
||||
#PBS -l nodes=1:ppn=1
|
||||
#PBS -l mem=4gb
|
||||
#PBS -l walltime=2:00:00
|
||||
|
||||
cd $PBS_O_WORKDIR/trimmed_aa
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
# Create list of alignments if not present
|
||||
if [ ! -f locus_alignments.txt ]; then
|
||||
ls *_trimmed.fas > locus_alignments.txt
|
||||
fi
|
||||
|
||||
locus=$(sed -n "${PBS_ARRAYID}p" locus_alignments.txt)
|
||||
|
||||
iqtree \
|
||||
-s ${locus} \
|
||||
-m MFP \
|
||||
-bb 1000 \
|
||||
-bnni \
|
||||
-czb \
|
||||
-pre $(basename ${locus} _trimmed.fas) \
|
||||
-nt 1
|
||||
@@ -0,0 +1,28 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=compleasm_first
|
||||
#SBATCH --cpus-per-task=TOTAL_THREADS # Replace with total available CPUs (e.g., 64)
|
||||
#SBATCH --mem-per-cpu=6G
|
||||
#SBATCH --time=24:00:00
|
||||
#SBATCH --output=logs/compleasm_first.%j.out
|
||||
#SBATCH --error=logs/compleasm_first.%j.err
|
||||
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
mkdir -p logs
|
||||
mkdir -p 01_busco_results
|
||||
|
||||
# Process FIRST genome only (downloads lineage database)
|
||||
first_genome=$(head -n 1 genome_list.txt)
|
||||
genome_name=$(basename ${first_genome} .fasta)
|
||||
echo "Processing first genome: ${genome_name} with ${SLURM_CPUS_PER_TASK} threads..."
|
||||
echo "This will download the BUSCO lineage database for subsequent runs."
|
||||
|
||||
compleasm run \
|
||||
-a ${first_genome} \
|
||||
-o 01_busco_results/${genome_name}_compleasm \
|
||||
-l LINEAGE \
|
||||
-t ${SLURM_CPUS_PER_TASK}
|
||||
|
||||
echo "First genome complete! Lineage database is now cached."
|
||||
echo "Submit the parallel job for remaining genomes: sbatch run_compleasm_parallel.job"
|
||||
@@ -0,0 +1,25 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=compleasm_parallel
|
||||
#SBATCH --array=2-NUM_GENOMES # Start from genome 2 (first genome already processed)
|
||||
#SBATCH --cpus-per-task=THREADS_PER_JOB # e.g., 16 for 64-core system with 4 concurrent jobs
|
||||
#SBATCH --mem-per-cpu=6G
|
||||
#SBATCH --time=48:00:00
|
||||
#SBATCH --output=logs/compleasm.%A_%a.out
|
||||
#SBATCH --error=logs/compleasm.%A_%a.err
|
||||
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
mkdir -p 01_busco_results
|
||||
|
||||
# Get genome for this array task (skipping the first one)
|
||||
genome=$(sed -n "${SLURM_ARRAY_TASK_ID}p" genome_list.txt)
|
||||
genome_name=$(basename ${genome} .fasta)
|
||||
|
||||
echo "Processing ${genome_name} with ${SLURM_CPUS_PER_TASK} threads..."
|
||||
|
||||
compleasm run \
|
||||
-a ${genome} \
|
||||
-o 01_busco_results/${genome_name}_compleasm \
|
||||
-l LINEAGE \
|
||||
-t ${SLURM_CPUS_PER_TASK}
|
||||
@@ -0,0 +1,27 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=iqtree_partition
|
||||
#SBATCH --cpus-per-task=18
|
||||
#SBATCH --mem-per-cpu=4G
|
||||
#SBATCH --time=72:00:00
|
||||
#SBATCH --output=logs/partition_search.out
|
||||
#SBATCH --error=logs/partition_search.err
|
||||
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
cd 06_concatenation # Use organized directory structure
|
||||
|
||||
iqtree \
|
||||
-s FcC_supermatrix.fas \
|
||||
-spp partition_def.txt \
|
||||
-nt ${SLURM_CPUS_PER_TASK} \
|
||||
-safe \
|
||||
-pre partition_search \
|
||||
-m TESTMERGEONLY \
|
||||
-mset MODEL_SET \
|
||||
-msub nuclear \
|
||||
-rcluster 10 \
|
||||
-bb 1000 \
|
||||
-alrt 1000
|
||||
|
||||
# Output: partition_search.best_scheme.nex
|
||||
@@ -0,0 +1,28 @@
|
||||
#!/bin/bash
|
||||
#SBATCH --job-name=iqtree_genes
|
||||
#SBATCH --array=1-NUM_LOCI
|
||||
#SBATCH --cpus-per-task=1
|
||||
#SBATCH --mem-per-cpu=4G
|
||||
#SBATCH --time=2:00:00
|
||||
#SBATCH --output=logs/%A_%a.genetree.out
|
||||
|
||||
source ~/.bashrc
|
||||
conda activate phylo
|
||||
|
||||
cd trimmed_aa
|
||||
|
||||
# Create list of alignments if not present
|
||||
if [ ! -f locus_alignments.txt ]; then
|
||||
ls *_trimmed.fas > locus_alignments.txt
|
||||
fi
|
||||
|
||||
locus=$(sed -n "${SLURM_ARRAY_TASK_ID}p" locus_alignments.txt)
|
||||
|
||||
iqtree \
|
||||
-s ${locus} \
|
||||
-m MFP \
|
||||
-bb 1000 \
|
||||
-bnni \
|
||||
-czb \
|
||||
-pre $(basename ${locus} _trimmed.fas) \
|
||||
-nt 1
|
||||
Reference in New Issue
Block a user