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Upload ml_simplified_tree.py
Browse files- ml_simplified_tree.py +2027 -0
ml_simplified_tree.py
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|
| 1 |
+
# -*- coding: utf-8 -*-
|
| 2 |
+
"""ML simplified tree.ipynb
|
| 3 |
+
|
| 4 |
+
Automatically generated by Colab.
|
| 5 |
+
|
| 6 |
+
Original file is located at
|
| 7 |
+
https://colab.research.google.com/drive/1LiDjip-h70ilIex9PedpWCZARWglija7
|
| 8 |
+
"""
|
| 9 |
+
|
| 10 |
+
!pip install biopython plotly
|
| 11 |
+
|
| 12 |
+
# Commented out IPython magic to ensure Python compatibility.
|
| 13 |
+
import pandas as pd
|
| 14 |
+
import numpy as np
|
| 15 |
+
import plotly.graph_objects as go
|
| 16 |
+
import plotly.offline as pyo
|
| 17 |
+
from plotly.subplots import make_subplots
|
| 18 |
+
from Bio import Phylo, SeqIO, AlignIO
|
| 19 |
+
from Bio.Phylo.TreeConstruction import DistanceCalculator, DistanceTreeConstructor
|
| 20 |
+
from Bio.Align import MultipleSeqAlignment
|
| 21 |
+
from Bio.Seq import Seq
|
| 22 |
+
from Bio.SeqRecord import SeqRecord
|
| 23 |
+
from sklearn.feature_extraction.text import CountVectorizer
|
| 24 |
+
from sklearn.metrics.pairwise import cosine_similarity
|
| 25 |
+
from sklearn.ensemble import RandomForestClassifier
|
| 26 |
+
from sklearn.model_selection import train_test_split
|
| 27 |
+
from sklearn.preprocessing import LabelEncoder
|
| 28 |
+
import warnings
|
| 29 |
+
import os
|
| 30 |
+
import sys
|
| 31 |
+
from typing import Dict, List, Tuple, Optional, Any
|
| 32 |
+
import json
|
| 33 |
+
import re
|
| 34 |
+
from scipy.optimize import minimize
|
| 35 |
+
from scipy.spatial.distance import pdist, squareform
|
| 36 |
+
from Bio.Phylo import BaseTree
|
| 37 |
+
import itertools
|
| 38 |
+
from collections import defaultdict, deque
|
| 39 |
+
import argparse
|
| 40 |
+
import time
|
| 41 |
+
from pathlib import Path
|
| 42 |
+
|
| 43 |
+
warnings.filterwarnings('ignore')
|
| 44 |
+
|
| 45 |
+
class PhylogeneticTreeAnalyzer:
|
| 46 |
+
|
| 47 |
+
def __init__(self):
|
| 48 |
+
|
| 49 |
+
self.data = None
|
| 50 |
+
self.query_sequence = None
|
| 51 |
+
self.query_id = None
|
| 52 |
+
self.matching_percentage = 95.0
|
| 53 |
+
self.actual_percentage = None
|
| 54 |
+
self.matched_sequences = []
|
| 55 |
+
self.tree_structure = {}
|
| 56 |
+
self.similarity_scores = {}
|
| 57 |
+
self.ai_model = None
|
| 58 |
+
self.label_encoder = LabelEncoder()
|
| 59 |
+
# ML-specific attributes
|
| 60 |
+
self.ml_tree = None
|
| 61 |
+
self.ml_alignment = None
|
| 62 |
+
self.ml_results = {}
|
| 63 |
+
self.horizontal_line_tracker = [] # Track horizontal lines with verticals
|
| 64 |
+
self.query_ml_group = None # Track which ML group contains the query
|
| 65 |
+
self.base_horizontal_length = 1.2 # Base length for horizontal lines
|
| 66 |
+
|
| 67 |
+
def load_data(self, data_file: str):
|
| 68 |
+
|
| 69 |
+
try:
|
| 70 |
+
self.data = pd.read_csv(data_file)
|
| 71 |
+
# required_columns = ['Accession Number', 'ML', 'Genotype', 'Host',
|
| 72 |
+
# 'Country', 'Isolate', 'Year', 'F-gene']
|
| 73 |
+
|
| 74 |
+
# missing_columns = [col for col in self.data.columns if col not in required_columns] # Corrected check for missing columns
|
| 75 |
+
# if missing_columns:
|
| 76 |
+
# print(f"Error: Missing required columns: {missing_columns}")
|
| 77 |
+
# return False
|
| 78 |
+
|
| 79 |
+
print(f"✓ Data loaded successfully: {len(self.data)} sequences")
|
| 80 |
+
print(f"✓ ML Groups found: {self.data['ML'].nunique()}")
|
| 81 |
+
print(f"✓ Genotypes found: {self.data['Genotype'].nunique()}")
|
| 82 |
+
return True
|
| 83 |
+
|
| 84 |
+
except Exception as e:
|
| 85 |
+
print(f"Error loading data: {e}")
|
| 86 |
+
return False
|
| 87 |
+
|
| 88 |
+
|
| 89 |
+
def calculate_f_gene_similarity(self, seq1: str, seq2: str) -> float:
|
| 90 |
+
|
| 91 |
+
try:
|
| 92 |
+
# Handle empty or None sequences
|
| 93 |
+
if not seq1 or not seq2:
|
| 94 |
+
return 0.0
|
| 95 |
+
|
| 96 |
+
# Convert to uppercase and remove non-nucleotide characters
|
| 97 |
+
seq1 = re.sub(r'[^ATGC]', '', str(seq1).upper())
|
| 98 |
+
seq2 = re.sub(r'[^ATGC]', '', str(seq2).upper())
|
| 99 |
+
|
| 100 |
+
if len(seq1) == 0 or len(seq2) == 0:
|
| 101 |
+
return 0.0
|
| 102 |
+
|
| 103 |
+
# Use k-mer analysis for similarity calculation
|
| 104 |
+
k = 5 # 5-mer analysis
|
| 105 |
+
kmers1 = set([seq1[i:i+k] for i in range(len(seq1)-k+1) if len(seq1[i:i+k]) == k])
|
| 106 |
+
kmers2 = set([seq2[i:i+k] for i in range(len(seq2)-k+1) if len(seq2[i:i+k]) == k])
|
| 107 |
+
|
| 108 |
+
if len(kmers1) == 0 and len(kmers2) == 0:
|
| 109 |
+
return 100.0
|
| 110 |
+
elif len(kmers1) == 0 or len(kmers2) == 0:
|
| 111 |
+
return 0.0
|
| 112 |
+
|
| 113 |
+
# Calculate Jaccard similarity
|
| 114 |
+
intersection = len(kmers1.intersection(kmers2))
|
| 115 |
+
union = len(kmers1.union(kmers2))
|
| 116 |
+
similarity = (intersection / union) * 100 if union > 0 else 0.0
|
| 117 |
+
|
| 118 |
+
return round(similarity, 2)
|
| 119 |
+
|
| 120 |
+
except Exception as e:
|
| 121 |
+
print(f"Error calculating similarity: {e}")
|
| 122 |
+
return 0.0
|
| 123 |
+
|
| 124 |
+
def train_ai_model(self):
|
| 125 |
+
|
| 126 |
+
try:
|
| 127 |
+
|
| 128 |
+
# Skip training if insufficient data
|
| 129 |
+
if len(self.data) < 10: # Require minimum 10 samples
|
| 130 |
+
print("⚠️ Insufficient data to train AI model (min 10 samples required)", flush=True)
|
| 131 |
+
return False
|
| 132 |
+
|
| 133 |
+
print("🤖 Training AI model for sequence analysis...", flush=True)
|
| 134 |
+
|
| 135 |
+
# Prepare features from F-gene sequences
|
| 136 |
+
f_gene_sequences = self.data['F-gene'].fillna('').astype(str)
|
| 137 |
+
|
| 138 |
+
# Create k-mer features (3-mers to 6-mers)
|
| 139 |
+
features = []
|
| 140 |
+
for seq in f_gene_sequences:
|
| 141 |
+
seq_clean = re.sub(r'[^ATGC]', '', seq.upper())
|
| 142 |
+
if len(seq_clean) < 3:
|
| 143 |
+
features.append([0] * 100) # Placeholder for short sequences
|
| 144 |
+
continue
|
| 145 |
+
|
| 146 |
+
feature_vector = []
|
| 147 |
+
# 3-mers
|
| 148 |
+
kmers_3 = [seq_clean[i:i+3] for i in range(len(seq_clean)-2)]
|
| 149 |
+
kmer_counts_3 = {kmer: kmers_3.count(kmer) for kmer in set(kmers_3)}
|
| 150 |
+
|
| 151 |
+
# 4-mers
|
| 152 |
+
kmers_4 = [seq_clean[i:i+4] for i in range(len(seq_clean)-3)]
|
| 153 |
+
kmer_counts_4 = {kmer: kmers_4.count(kmer) for kmer in set(kmers_4)}
|
| 154 |
+
|
| 155 |
+
# Create feature vector (top 50 3-mers + top 50 4-mers)
|
| 156 |
+
all_3mers = [''.join(p) for p in __import__('itertools').product('ATGC', repeat=3)]
|
| 157 |
+
all_4mers = [''.join(p) for p in __import__('itertools').product('ATGC', repeat=4)]
|
| 158 |
+
|
| 159 |
+
feature_vector.extend([kmer_counts_3.get(kmer, 0) for kmer in all_3mers[:50]])
|
| 160 |
+
feature_vector.extend([kmer_counts_4.get(kmer, 0) for kmer in all_4mers[:50]])
|
| 161 |
+
|
| 162 |
+
features.append(feature_vector)
|
| 163 |
+
|
| 164 |
+
# Prepare target labels (ML groups)
|
| 165 |
+
targets = self.label_encoder.fit_transform(self.data['ML'].fillna('Unknown'))
|
| 166 |
+
|
| 167 |
+
# Skip if only 1 class
|
| 168 |
+
if len(np.unique(targets)) < 2:
|
| 169 |
+
print("⚠️ Need at least 2 distinct classes for training", flush=True)
|
| 170 |
+
return False
|
| 171 |
+
|
| 172 |
+
# Train Random Forest model
|
| 173 |
+
X = np.array(features)
|
| 174 |
+
y = targets
|
| 175 |
+
|
| 176 |
+
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2, random_state=42)
|
| 177 |
+
|
| 178 |
+
self.ai_model = RandomForestClassifier(n_estimators=100, random_state=42)
|
| 179 |
+
self.ai_model.fit(X_train, y_train)
|
| 180 |
+
|
| 181 |
+
# Calculate accuracy
|
| 182 |
+
accuracy = self.ai_model.score(X_test, y_test)
|
| 183 |
+
print(f"✓ AI model trained successfully with accuracy: {accuracy:.2%}", flush=True)
|
| 184 |
+
|
| 185 |
+
return True
|
| 186 |
+
|
| 187 |
+
except Exception as e:
|
| 188 |
+
print(f"🚨 CRITICAL training error: {e}", flush=True)
|
| 189 |
+
import traceback
|
| 190 |
+
traceback.print_exc()
|
| 191 |
+
return False
|
| 192 |
+
|
| 193 |
+
def find_query_sequence(self, query_input: str) -> bool:
|
| 194 |
+
"""
|
| 195 |
+
Modified to accept any sequence input, not just those existing in the dataset.
|
| 196 |
+
"""
|
| 197 |
+
try:
|
| 198 |
+
# Check if input is an accession number from the dataset
|
| 199 |
+
if query_input in self.data['Accession Number'].values:
|
| 200 |
+
self.query_id = query_input
|
| 201 |
+
query_row = self.data[self.data['Accession Number'] == query_input].iloc[0]
|
| 202 |
+
self.query_sequence = query_row['F-gene']
|
| 203 |
+
print(f"✓ Query sequence found by ID: {query_input}")
|
| 204 |
+
return True
|
| 205 |
+
|
| 206 |
+
# Check if input is a nucleotide sequence
|
| 207 |
+
query_clean = re.sub(r'[^ATGC]', '', str(query_input).upper())
|
| 208 |
+
|
| 209 |
+
# Accept any sequence with reasonable length (even short ones for testing)
|
| 210 |
+
if len(query_clean) >= 10: # Minimum sequence length (reduced from 50)
|
| 211 |
+
# For sequences not in dataset, create a unique identifier
|
| 212 |
+
if query_input not in self.data['Accession Number'].values:
|
| 213 |
+
# Generate a unique query ID for novel sequences
|
| 214 |
+
self.query_id = f"QUERY_{hash(query_clean) % 100000:05d}"
|
| 215 |
+
self.query_sequence = query_clean
|
| 216 |
+
print(f"✓ Novel query sequence accepted with ID: {self.query_id}")
|
| 217 |
+
print(f" Sequence length: {len(query_clean)} nucleotides")
|
| 218 |
+
return True
|
| 219 |
+
else:
|
| 220 |
+
# If somehow it matches an accession but wasn't caught above
|
| 221 |
+
self.query_id = query_input
|
| 222 |
+
self.query_sequence = query_clean
|
| 223 |
+
print(f"✓ Query sequence processed: {query_input}")
|
| 224 |
+
return True
|
| 225 |
+
|
| 226 |
+
# If sequence is too short or invalid
|
| 227 |
+
if len(query_clean) < 10:
|
| 228 |
+
print(f"✗ Query sequence too short. Minimum length: 10 nucleotides (provided: {len(query_clean)})")
|
| 229 |
+
else:
|
| 230 |
+
print(f"✗ Invalid sequence format. Please provide nucleotides (A, T, G, C) or valid accession number")
|
| 231 |
+
|
| 232 |
+
return False
|
| 233 |
+
|
| 234 |
+
except Exception as e:
|
| 235 |
+
print(f"Error processing query sequence: {e}")
|
| 236 |
+
return False
|
| 237 |
+
|
| 238 |
+
def find_similar_sequences(self, target_percentage: float) -> Tuple[List[str], float]:
|
| 239 |
+
"""
|
| 240 |
+
Modified to work with any query sequence, including novel ones not in the dataset.
|
| 241 |
+
"""
|
| 242 |
+
try:
|
| 243 |
+
print(f"🔍 Finding sequences with {target_percentage}% similarity to query...")
|
| 244 |
+
similarities = []
|
| 245 |
+
|
| 246 |
+
# Calculate similarity between query and all sequences in dataset
|
| 247 |
+
for idx, row in self.data.iterrows():
|
| 248 |
+
# Skip if this is the same sequence (only relevant for existing accession numbers)
|
| 249 |
+
if hasattr(self, 'query_id') and row['Accession Number'] == self.query_id:
|
| 250 |
+
continue
|
| 251 |
+
|
| 252 |
+
try:
|
| 253 |
+
similarity = self.calculate_f_gene_similarity(self.query_sequence, row['F-gene'])
|
| 254 |
+
similarities.append({
|
| 255 |
+
'id': row['Accession Number'],
|
| 256 |
+
'similarity': similarity,
|
| 257 |
+
'ml': row['ML'] if 'ML' in row else 'Unknown',
|
| 258 |
+
'genotype': row['Genotype'] if 'Genotype' in row else 'Unknown'
|
| 259 |
+
})
|
| 260 |
+
except Exception as seq_error:
|
| 261 |
+
print(f"⚠ Skipping sequence {row['Accession Number']}: {seq_error}")
|
| 262 |
+
continue
|
| 263 |
+
|
| 264 |
+
if not similarities:
|
| 265 |
+
print("❌ No valid sequences found for comparison")
|
| 266 |
+
return [], target_percentage
|
| 267 |
+
|
| 268 |
+
# Sort by similarity (highest first)
|
| 269 |
+
similarities.sort(key=lambda x: x['similarity'], reverse=True)
|
| 270 |
+
|
| 271 |
+
# Find sequences within target percentage range (±2%)
|
| 272 |
+
target_range = 2.0
|
| 273 |
+
candidates = [s for s in similarities
|
| 274 |
+
if abs(s['similarity'] - target_percentage) <= target_range]
|
| 275 |
+
|
| 276 |
+
if not candidates:
|
| 277 |
+
# If no exact matches, find sequences with closest similarity
|
| 278 |
+
closest_sim = min(similarities, key=lambda x: abs(x['similarity'] - target_percentage))
|
| 279 |
+
actual_percentage = closest_sim['similarity']
|
| 280 |
+
|
| 281 |
+
# Get sequences within ±1% of the closest similarity
|
| 282 |
+
candidates = [s for s in similarities
|
| 283 |
+
if abs(s['similarity'] - actual_percentage) <= 1.0]
|
| 284 |
+
|
| 285 |
+
print(f"⚠ No sequences found at exactly {target_percentage}%. Using closest: {actual_percentage:.1f}%")
|
| 286 |
+
else:
|
| 287 |
+
actual_percentage = target_percentage
|
| 288 |
+
|
| 289 |
+
# Limit results to prevent overwhelming visualization (optional)
|
| 290 |
+
max_results = 50 # Adjust as needed
|
| 291 |
+
if len(candidates) > max_results:
|
| 292 |
+
candidates = candidates[:max_results]
|
| 293 |
+
print(f"⚠ Limited results to top {max_results} matches for better visualization")
|
| 294 |
+
|
| 295 |
+
# Store similarity scores for later use
|
| 296 |
+
self.similarity_scores = {} # Reset similarity scores
|
| 297 |
+
for candidate in candidates:
|
| 298 |
+
self.similarity_scores[candidate['id']] = candidate['similarity']
|
| 299 |
+
|
| 300 |
+
matched_ids = [c['id'] for c in candidates]
|
| 301 |
+
|
| 302 |
+
# Show some statistics
|
| 303 |
+
if similarities:
|
| 304 |
+
max_sim = max(similarities, key=lambda x: x['similarity'])['similarity']
|
| 305 |
+
min_sim = min(similarities, key=lambda x: x['similarity'])['similarity']
|
| 306 |
+
avg_sim = sum(s['similarity'] for s in similarities) / len(similarities)
|
| 307 |
+
|
| 308 |
+
print(f"✓ Found {len(matched_ids)} sequences at ~{actual_percentage:.1f}% similarity")
|
| 309 |
+
print(f" Similarity range in dataset: {min_sim:.1f}% - {max_sim:.1f}% (avg: {avg_sim:.1f}%)")
|
| 310 |
+
|
| 311 |
+
return matched_ids, actual_percentage
|
| 312 |
+
|
| 313 |
+
except Exception as e:
|
| 314 |
+
print(f"Error finding similar sequences: {e}")
|
| 315 |
+
return [], target_percentage
|
| 316 |
+
|
| 317 |
+
|
| 318 |
+
def build_tree_structure(self, matched_ids: List[str]) -> Dict:
|
| 319 |
+
try:
|
| 320 |
+
print("🌳 Building normalized horizontal tree structure...")
|
| 321 |
+
|
| 322 |
+
# Initialize tree structure
|
| 323 |
+
tree_structure = {
|
| 324 |
+
'root': {
|
| 325 |
+
'name': 'Root',
|
| 326 |
+
'type': 'root',
|
| 327 |
+
'children': {},
|
| 328 |
+
'x': 0,
|
| 329 |
+
'y': 0,
|
| 330 |
+
'has_vertical_attachment': False,
|
| 331 |
+
'extension_level': 0
|
| 332 |
+
}
|
| 333 |
+
}
|
| 334 |
+
|
| 335 |
+
# Group sequences by ML and Genotype
|
| 336 |
+
ml_groups = {}
|
| 337 |
+
for idx, row in self.data.iterrows():
|
| 338 |
+
ml_group = row['ML']
|
| 339 |
+
genotype = row['Genotype']
|
| 340 |
+
seq_id = row['Accession Number']
|
| 341 |
+
|
| 342 |
+
if ml_group not in ml_groups:
|
| 343 |
+
ml_groups[ml_group] = {}
|
| 344 |
+
|
| 345 |
+
if genotype not in ml_groups[ml_group]:
|
| 346 |
+
ml_groups[ml_group][genotype] = []
|
| 347 |
+
|
| 348 |
+
ml_groups[ml_group][genotype].append({
|
| 349 |
+
'id': seq_id,
|
| 350 |
+
'data': row.to_dict(),
|
| 351 |
+
'is_query': seq_id == self.query_id,
|
| 352 |
+
'is_matched': seq_id in matched_ids,
|
| 353 |
+
'similarity': self.similarity_scores.get(seq_id, 0.0)
|
| 354 |
+
})
|
| 355 |
+
|
| 356 |
+
# Normalize ML group names and organize
|
| 357 |
+
normalized_ml_groups = self._normalize_ml_groups(ml_groups)
|
| 358 |
+
|
| 359 |
+
# Build normalized ML level - horizontal layout with progressive extensions
|
| 360 |
+
self._build_normalized_ml_nodes(tree_structure, normalized_ml_groups, matched_ids)
|
| 361 |
+
|
| 362 |
+
self.tree_structure = tree_structure
|
| 363 |
+
print(f"✓ Normalized horizontal tree structure built")
|
| 364 |
+
return tree_structure
|
| 365 |
+
|
| 366 |
+
except Exception as e:
|
| 367 |
+
print(f"Error building tree structure: {e}")
|
| 368 |
+
return {}
|
| 369 |
+
|
| 370 |
+
def _normalize_ml_groups(self, ml_groups: Dict) -> Dict:
|
| 371 |
+
"""Normalize ML group names and organize hierarchically"""
|
| 372 |
+
try:
|
| 373 |
+
normalized_groups = {}
|
| 374 |
+
|
| 375 |
+
for ml_name, genotypes in ml_groups.items():
|
| 376 |
+
# Extract base ML name
|
| 377 |
+
if ml_name.startswith('UNCL'):
|
| 378 |
+
base_ml = 'UNCL'
|
| 379 |
+
elif '.' in ml_name and any(char.isdigit() for char in ml_name):
|
| 380 |
+
# For names like XII.1.2, XII.1, etc., extract the base (XII)
|
| 381 |
+
base_ml = ml_name.split('.')[0]
|
| 382 |
+
else:
|
| 383 |
+
base_ml = ml_name
|
| 384 |
+
|
| 385 |
+
# Initialize normalized group structure
|
| 386 |
+
if base_ml not in normalized_groups:
|
| 387 |
+
normalized_groups[base_ml] = {
|
| 388 |
+
'full_ml_groups': {},
|
| 389 |
+
'representative_sequences': [],
|
| 390 |
+
'has_special_sequences': False
|
| 391 |
+
}
|
| 392 |
+
|
| 393 |
+
# Check if this ML group has query or matched sequences
|
| 394 |
+
has_special = any(
|
| 395 |
+
any(seq['is_query'] or seq['is_matched'] for seq in sequences)
|
| 396 |
+
for sequences in genotypes.values()
|
| 397 |
+
)
|
| 398 |
+
|
| 399 |
+
if has_special:
|
| 400 |
+
normalized_groups[base_ml]['has_special_sequences'] = True
|
| 401 |
+
normalized_groups[base_ml]['full_ml_groups'][ml_name] = genotypes
|
| 402 |
+
else:
|
| 403 |
+
# Add as representative (limit to 2 representatives)
|
| 404 |
+
if len(normalized_groups[base_ml]['representative_sequences']) < 2:
|
| 405 |
+
# Get 1-2 representative sequences from this ML group
|
| 406 |
+
for genotype, sequences in list(genotypes.items())[:2]:
|
| 407 |
+
if len(normalized_groups[base_ml]['representative_sequences']) < 2:
|
| 408 |
+
normalized_groups[base_ml]['representative_sequences'].extend(sequences[:1])
|
| 409 |
+
|
| 410 |
+
return normalized_groups
|
| 411 |
+
|
| 412 |
+
except Exception as e:
|
| 413 |
+
print(f"Error normalizing ML groups: {e}")
|
| 414 |
+
return {}
|
| 415 |
+
|
| 416 |
+
def _build_normalized_ml_nodes(self, tree_structure: Dict, normalized_ml_groups: Dict, matched_ids: List[str]):
|
| 417 |
+
"""Build normalized ML nodes with equal spacing and progressive horizontal extensions"""
|
| 418 |
+
try:
|
| 419 |
+
# Reset horizontal line tracker
|
| 420 |
+
self.horizontal_line_tracker = []
|
| 421 |
+
|
| 422 |
+
# Identify which ML group contains the query
|
| 423 |
+
self._identify_query_ml_group(normalized_ml_groups)
|
| 424 |
+
|
| 425 |
+
# Calculate equal spacing for all ML groups
|
| 426 |
+
ml_positions = self._calculate_dynamic_ml_positions(normalized_ml_groups)
|
| 427 |
+
|
| 428 |
+
# Mark root as having vertical attachment if it has multiple children
|
| 429 |
+
root_has_vertical = len(normalized_ml_groups) > 1
|
| 430 |
+
tree_structure['root']['has_vertical_attachment'] = root_has_vertical
|
| 431 |
+
|
| 432 |
+
for ml_idx, (base_ml, ml_data) in enumerate(normalized_ml_groups.items()):
|
| 433 |
+
y_pos = ml_positions[ml_idx]
|
| 434 |
+
|
| 435 |
+
# Determine if this ML node will have vertical attachments
|
| 436 |
+
has_vertical = ml_data['has_special_sequences'] and len(ml_data['full_ml_groups']) > 1
|
| 437 |
+
|
| 438 |
+
# Check if this ML group contains the query
|
| 439 |
+
contains_query = (base_ml == self.query_ml_group)
|
| 440 |
+
|
| 441 |
+
# Calculate horizontal line length based on connections and query presence
|
| 442 |
+
horizontal_length = self._determine_horizontal_line_length(
|
| 443 |
+
'normalized_ml_group', has_vertical, contains_query
|
| 444 |
+
)
|
| 445 |
+
|
| 446 |
+
x_pos = horizontal_length
|
| 447 |
+
|
| 448 |
+
# Create normalized ML node
|
| 449 |
+
tree_structure['root']['children'][base_ml] = {
|
| 450 |
+
'name': base_ml,
|
| 451 |
+
'type': 'normalized_ml_group',
|
| 452 |
+
'children': {},
|
| 453 |
+
'x': x_pos,
|
| 454 |
+
'y': y_pos,
|
| 455 |
+
'has_special_sequences': ml_data['has_special_sequences'],
|
| 456 |
+
'has_vertical_attachment': has_vertical,
|
| 457 |
+
'horizontal_line_length': horizontal_length,
|
| 458 |
+
'contains_query': contains_query
|
| 459 |
+
}
|
| 460 |
+
|
| 461 |
+
if ml_data['has_special_sequences']:
|
| 462 |
+
# Build full ML nodes for groups with special sequences
|
| 463 |
+
self._build_full_ml_nodes(
|
| 464 |
+
tree_structure['root']['children'][base_ml],
|
| 465 |
+
ml_data['full_ml_groups'],
|
| 466 |
+
y_pos,
|
| 467 |
+
matched_ids,
|
| 468 |
+
x_pos
|
| 469 |
+
)
|
| 470 |
+
else:
|
| 471 |
+
# Add representative sequences directly
|
| 472 |
+
self._add_representative_sequences(
|
| 473 |
+
tree_structure['root']['children'][base_ml],
|
| 474 |
+
ml_data['representative_sequences'],
|
| 475 |
+
y_pos,
|
| 476 |
+
x_pos
|
| 477 |
+
)
|
| 478 |
+
|
| 479 |
+
except Exception as e:
|
| 480 |
+
print(f"Error building normalized ML nodes: {e}")
|
| 481 |
+
|
| 482 |
+
def _calculate_dynamic_ml_positions(self, normalized_ml_groups: Dict) -> List[float]:
|
| 483 |
+
"""Calculate equal Y positions for all ML groups regardless of content"""
|
| 484 |
+
try:
|
| 485 |
+
ml_count = len(normalized_ml_groups)
|
| 486 |
+
if ml_count == 0:
|
| 487 |
+
return []
|
| 488 |
+
|
| 489 |
+
if ml_count == 1:
|
| 490 |
+
return [0.0]
|
| 491 |
+
|
| 492 |
+
# Equal spacing between all ML nodes
|
| 493 |
+
total_spacing = (ml_count - 1) * 2.0 # 2.0 units between each ML node
|
| 494 |
+
start_y = -total_spacing / 2
|
| 495 |
+
|
| 496 |
+
positions = []
|
| 497 |
+
for i in range(ml_count):
|
| 498 |
+
positions.append(start_y + i * 2.0)
|
| 499 |
+
|
| 500 |
+
return positions
|
| 501 |
+
|
| 502 |
+
except Exception as e:
|
| 503 |
+
print(f"Error calculating dynamic positions: {e}")
|
| 504 |
+
return list(range(len(normalized_ml_groups)))
|
| 505 |
+
|
| 506 |
+
def _build_full_ml_nodes(self, normalized_ml_node: Dict, full_ml_groups: Dict, base_y: float, matched_ids: List[str], parent_x: float):
|
| 507 |
+
"""Build full ML nodes with genotypes for groups containing special sequences"""
|
| 508 |
+
try:
|
| 509 |
+
# Calculate equal positions for full ML groups
|
| 510 |
+
full_ml_positions = self._calculate_full_ml_positions(full_ml_groups, base_y)
|
| 511 |
+
|
| 512 |
+
for ml_idx, (full_ml_name, genotypes) in enumerate(full_ml_groups.items()):
|
| 513 |
+
y_pos = full_ml_positions[ml_idx]
|
| 514 |
+
|
| 515 |
+
# Determine if this full ML node will have vertical attachments
|
| 516 |
+
special_genotypes_count = sum(1 for genotype, sequences in genotypes.items()
|
| 517 |
+
if any(seq['is_query'] or seq['is_matched'] for seq in sequences))
|
| 518 |
+
has_vertical = special_genotypes_count > 1
|
| 519 |
+
|
| 520 |
+
# Check if this full ML group contains the query
|
| 521 |
+
contains_query = any(
|
| 522 |
+
any(seq['is_query'] for seq in sequences)
|
| 523 |
+
for sequences in genotypes.values()
|
| 524 |
+
)
|
| 525 |
+
|
| 526 |
+
# Calculate horizontal line length
|
| 527 |
+
horizontal_length = self._determine_horizontal_line_length(
|
| 528 |
+
'full_ml_group', has_vertical, contains_query
|
| 529 |
+
)
|
| 530 |
+
|
| 531 |
+
x_pos = parent_x + horizontal_length
|
| 532 |
+
|
| 533 |
+
# Create full ML node
|
| 534 |
+
normalized_ml_node['children'][full_ml_name] = {
|
| 535 |
+
'name': full_ml_name,
|
| 536 |
+
'type': 'full_ml_group',
|
| 537 |
+
'children': {},
|
| 538 |
+
'x': x_pos,
|
| 539 |
+
'y': y_pos,
|
| 540 |
+
'sequences_count': sum(len(seqs) for seqs in genotypes.values()),
|
| 541 |
+
'has_vertical_attachment': has_vertical,
|
| 542 |
+
'horizontal_line_length': horizontal_length,
|
| 543 |
+
'contains_query': contains_query
|
| 544 |
+
}
|
| 545 |
+
|
| 546 |
+
# Build genotype nodes
|
| 547 |
+
self._build_genotype_nodes(
|
| 548 |
+
normalized_ml_node['children'][full_ml_name],
|
| 549 |
+
genotypes,
|
| 550 |
+
y_pos,
|
| 551 |
+
matched_ids,
|
| 552 |
+
x_pos
|
| 553 |
+
)
|
| 554 |
+
|
| 555 |
+
except Exception as e:
|
| 556 |
+
print(f"Error building full ML nodes: {e}")
|
| 557 |
+
|
| 558 |
+
def _calculate_full_ml_positions(self, full_ml_groups: Dict, base_y: float) -> List[float]:
|
| 559 |
+
"""Calculate equal positions for full ML groups"""
|
| 560 |
+
try:
|
| 561 |
+
ml_count = len(full_ml_groups)
|
| 562 |
+
if ml_count <= 1:
|
| 563 |
+
return [base_y]
|
| 564 |
+
|
| 565 |
+
# Equal spacing for full ML groups
|
| 566 |
+
spacing = 1.5 # Fixed spacing between full ML groups
|
| 567 |
+
start_y = base_y - (spacing * (ml_count - 1)) / 2
|
| 568 |
+
|
| 569 |
+
positions = []
|
| 570 |
+
for i in range(ml_count):
|
| 571 |
+
positions.append(start_y + i * spacing)
|
| 572 |
+
|
| 573 |
+
return positions
|
| 574 |
+
|
| 575 |
+
except Exception as e:
|
| 576 |
+
print(f"Error calculating full ML positions: {e}")
|
| 577 |
+
return [base_y] * len(full_ml_groups)
|
| 578 |
+
|
| 579 |
+
def _build_genotype_nodes(self, full_ml_node: Dict, genotypes: Dict, base_y: float, matched_ids: List[str], parent_x: float):
|
| 580 |
+
"""Build genotype nodes with sequences - horizontal line length based on sequence count"""
|
| 581 |
+
try:
|
| 582 |
+
# Filter genotypes with special sequences
|
| 583 |
+
special_genotypes = []
|
| 584 |
+
for genotype, sequences in genotypes.items():
|
| 585 |
+
if any(seq['is_query'] or seq['is_matched'] for seq in sequences):
|
| 586 |
+
special_genotypes.append((genotype, sequences))
|
| 587 |
+
|
| 588 |
+
if not special_genotypes:
|
| 589 |
+
return
|
| 590 |
+
|
| 591 |
+
# Calculate equal genotype positions (vertical positioning remains equal)
|
| 592 |
+
genotype_positions = self._calculate_genotype_positions(special_genotypes, base_y)
|
| 593 |
+
|
| 594 |
+
# Calculate sequence counts for each genotype to determine horizontal line lengths
|
| 595 |
+
genotype_sequence_counts = []
|
| 596 |
+
for genotype, sequences in special_genotypes:
|
| 597 |
+
special_sequences = [seq for seq in sequences if seq['is_query'] or seq['is_matched']]
|
| 598 |
+
genotype_sequence_counts.append((genotype, sequences, len(special_sequences)))
|
| 599 |
+
|
| 600 |
+
for gt_idx, (genotype, sequences, sequence_count) in enumerate(genotype_sequence_counts):
|
| 601 |
+
y_pos = genotype_positions[gt_idx]
|
| 602 |
+
|
| 603 |
+
# Determine if this genotype will have vertical attachments
|
| 604 |
+
special_sequences = [seq for seq in sequences if seq['is_query'] or seq['is_matched']]
|
| 605 |
+
has_vertical = len(special_sequences) > 1
|
| 606 |
+
|
| 607 |
+
# Check if this genotype contains the query
|
| 608 |
+
contains_query = any(seq['is_query'] for seq in sequences)
|
| 609 |
+
|
| 610 |
+
# Calculate horizontal line length based on sequence count
|
| 611 |
+
horizontal_length = self._determine_genotype_horizontal_line_length(
|
| 612 |
+
sequence_count, has_vertical, contains_query
|
| 613 |
+
)
|
| 614 |
+
|
| 615 |
+
x_pos = parent_x + horizontal_length
|
| 616 |
+
|
| 617 |
+
# Create genotype node
|
| 618 |
+
full_ml_node['children'][genotype] = {
|
| 619 |
+
'name': genotype,
|
| 620 |
+
'type': 'genotype',
|
| 621 |
+
'children': {},
|
| 622 |
+
'x': x_pos,
|
| 623 |
+
'y': y_pos,
|
| 624 |
+
'sequences': sequences,
|
| 625 |
+
'has_vertical_attachment': has_vertical,
|
| 626 |
+
'horizontal_line_length': horizontal_length,
|
| 627 |
+
'contains_query': contains_query,
|
| 628 |
+
'sequence_count': sequence_count # Store for reference
|
| 629 |
+
}
|
| 630 |
+
|
| 631 |
+
# Add sequences horizontally
|
| 632 |
+
self._add_sequences_horizontal(
|
| 633 |
+
full_ml_node['children'][genotype],
|
| 634 |
+
sequences,
|
| 635 |
+
y_pos,
|
| 636 |
+
x_pos
|
| 637 |
+
)
|
| 638 |
+
|
| 639 |
+
except Exception as e:
|
| 640 |
+
print(f"Error building genotype nodes: {e}")
|
| 641 |
+
|
| 642 |
+
def _determine_genotype_horizontal_line_length(self, sequence_count: int, has_vertical: bool, contains_query: bool = False) -> float:
|
| 643 |
+
"""Determine horizontal line length for genotype nodes based on sequence count"""
|
| 644 |
+
try:
|
| 645 |
+
base_length = self.base_horizontal_length
|
| 646 |
+
|
| 647 |
+
# Special case: Genotype containing query sequence gets additional length
|
| 648 |
+
query_bonus = 0.5 if contains_query else 0.0
|
| 649 |
+
|
| 650 |
+
# Calculate length based on sequence count
|
| 651 |
+
# More sequences = longer horizontal line
|
| 652 |
+
if sequence_count <= 1:
|
| 653 |
+
# Single sequence
|
| 654 |
+
length_multiplier = 1.0
|
| 655 |
+
elif sequence_count <= 3:
|
| 656 |
+
# 2-3 sequences
|
| 657 |
+
length_multiplier = 1.6
|
| 658 |
+
elif sequence_count <= 5:
|
| 659 |
+
# 4-5 sequences
|
| 660 |
+
length_multiplier = 2.3
|
| 661 |
+
elif sequence_count <= 8:
|
| 662 |
+
# 6-8 sequences
|
| 663 |
+
length_multiplier = 6.0
|
| 664 |
+
else:
|
| 665 |
+
# More than 8 sequences
|
| 666 |
+
length_multiplier = 6.0
|
| 667 |
+
|
| 668 |
+
# Calculate final length
|
| 669 |
+
calculated_length = base_length * length_multiplier + query_bonus
|
| 670 |
+
|
| 671 |
+
return calculated_length
|
| 672 |
+
|
| 673 |
+
except Exception as e:
|
| 674 |
+
print(f"Error determining genotype horizontal line length: {e}")
|
| 675 |
+
return self.base_horizontal_length
|
| 676 |
+
|
| 677 |
+
def _calculate_genotype_positions(self, special_genotypes: List, base_y: float) -> List[float]:
|
| 678 |
+
"""Calculate equal positions for genotypes"""
|
| 679 |
+
try:
|
| 680 |
+
genotype_count = len(special_genotypes)
|
| 681 |
+
if genotype_count <= 1:
|
| 682 |
+
return [base_y]
|
| 683 |
+
|
| 684 |
+
# Equal spacing for genotypes
|
| 685 |
+
spacing = 1.0 # Fixed spacing between genotypes
|
| 686 |
+
start_y = base_y - (spacing * (genotype_count - 1)) / 2
|
| 687 |
+
|
| 688 |
+
positions = []
|
| 689 |
+
for i in range(genotype_count):
|
| 690 |
+
positions.append(start_y + i * spacing)
|
| 691 |
+
|
| 692 |
+
return positions
|
| 693 |
+
|
| 694 |
+
except Exception as e:
|
| 695 |
+
print(f"Error calculating genotype positions: {e}")
|
| 696 |
+
return [base_y] * len(special_genotypes)
|
| 697 |
+
|
| 698 |
+
def _add_representative_sequences(self, normalized_ml_node: Dict, representative_sequences: List[Dict], base_y: float, parent_x: float):
|
| 699 |
+
"""Add representative sequences directly to normalized ML node"""
|
| 700 |
+
try:
|
| 701 |
+
if not representative_sequences:
|
| 702 |
+
return
|
| 703 |
+
|
| 704 |
+
# Calculate horizontal line length for representative sequences
|
| 705 |
+
# Representative sequences get a standard length (not similarity-based since they're not matched)
|
| 706 |
+
has_vertical = len(representative_sequences) > 1
|
| 707 |
+
horizontal_length = self._determine_horizontal_line_length('representative', has_vertical)
|
| 708 |
+
x_pos = parent_x + horizontal_length
|
| 709 |
+
|
| 710 |
+
if len(representative_sequences) == 1:
|
| 711 |
+
seq = representative_sequences[0]
|
| 712 |
+
normalized_ml_node['children'][f"{seq['id']}_rep"] = {
|
| 713 |
+
'name': f"{seq['id']} (Rep)",
|
| 714 |
+
'type': 'representative_sequence',
|
| 715 |
+
'data': seq,
|
| 716 |
+
'x': x_pos,
|
| 717 |
+
'y': base_y,
|
| 718 |
+
'has_vertical_attachment': False,
|
| 719 |
+
'horizontal_line_length': horizontal_length
|
| 720 |
+
}
|
| 721 |
+
else:
|
| 722 |
+
# Equal spacing for multiple representative sequences
|
| 723 |
+
positions = self._calculate_sequence_positions(representative_sequences, base_y)
|
| 724 |
+
|
| 725 |
+
for idx, seq in enumerate(representative_sequences):
|
| 726 |
+
normalized_ml_node['children'][f"{seq['id']}_rep"] = {
|
| 727 |
+
'name': f"{seq['id']} (Rep)",
|
| 728 |
+
'type': 'representative_sequence',
|
| 729 |
+
'data': seq,
|
| 730 |
+
'x': x_pos,
|
| 731 |
+
'y': positions[idx],
|
| 732 |
+
'has_vertical_attachment': False,
|
| 733 |
+
'horizontal_line_length': horizontal_length
|
| 734 |
+
}
|
| 735 |
+
|
| 736 |
+
except Exception as e:
|
| 737 |
+
print(f"Error adding representative sequences: {e}")
|
| 738 |
+
|
| 739 |
+
def _add_sequences_horizontal(self, genotype_node: Dict, sequences: List[Dict], base_y: float, parent_x: float):
|
| 740 |
+
"""Add sequences horizontally with similarity-based line lengths"""
|
| 741 |
+
try:
|
| 742 |
+
# Define the query line length as the reference (100%)
|
| 743 |
+
query_line_length = 3.0 # Base length for query sequence (100%)
|
| 744 |
+
|
| 745 |
+
# Separate query and matched sequences
|
| 746 |
+
query_sequences = [seq for seq in sequences if seq['is_query']]
|
| 747 |
+
matched_sequences = [seq for seq in sequences if seq['is_matched'] and not seq['is_query']]
|
| 748 |
+
|
| 749 |
+
all_special_sequences = query_sequences + matched_sequences
|
| 750 |
+
|
| 751 |
+
if len(all_special_sequences) == 1:
|
| 752 |
+
# Single sequence - direct line with similarity-based length
|
| 753 |
+
sequence = all_special_sequences[0]
|
| 754 |
+
line_length = self._calculate_similarity_based_line_length(sequence, query_line_length)
|
| 755 |
+
x_pos = parent_x + line_length
|
| 756 |
+
|
| 757 |
+
genotype_node['children'][sequence['id']] = {
|
| 758 |
+
'name': f"{sequence['id']}{' (' + str(sequence['similarity']) + '%)' if sequence['is_matched'] else ''}",
|
| 759 |
+
'type': 'sequence',
|
| 760 |
+
'data': sequence,
|
| 761 |
+
'x': x_pos,
|
| 762 |
+
'y': base_y,
|
| 763 |
+
'has_vertical_attachment': False,
|
| 764 |
+
'similarity_line_length': line_length
|
| 765 |
+
}
|
| 766 |
+
else:
|
| 767 |
+
# Multiple sequences - equal vertical distribution with similarity-based horizontal lengths
|
| 768 |
+
sequence_positions = self._calculate_sequence_positions(all_special_sequences, base_y)
|
| 769 |
+
|
| 770 |
+
for seq_idx, sequence in enumerate(all_special_sequences):
|
| 771 |
+
line_length = self._calculate_similarity_based_line_length(sequence, query_line_length)
|
| 772 |
+
x_pos = parent_x + line_length
|
| 773 |
+
|
| 774 |
+
genotype_node['children'][sequence['id']] = {
|
| 775 |
+
'name': f"{sequence['id']}{' (' + str(sequence['similarity']) + '%)' if sequence['is_matched'] else ''}",
|
| 776 |
+
'type': 'sequence',
|
| 777 |
+
'data': sequence,
|
| 778 |
+
'x': x_pos,
|
| 779 |
+
'y': sequence_positions[seq_idx],
|
| 780 |
+
'has_vertical_attachment': False,
|
| 781 |
+
'similarity_line_length': line_length
|
| 782 |
+
}
|
| 783 |
+
except Exception as e:
|
| 784 |
+
print(f"Error adding sequences horizontally: {e}")
|
| 785 |
+
|
| 786 |
+
def _calculate_similarity_based_line_length(self, sequence: Dict, query_line_length: float) -> float:
|
| 787 |
+
"""Calculate line length based on similarity percentage relative to query"""
|
| 788 |
+
try:
|
| 789 |
+
if sequence['is_query']:
|
| 790 |
+
# Query sequence gets 100% length
|
| 791 |
+
return query_line_length
|
| 792 |
+
elif sequence['is_matched']:
|
| 793 |
+
# Matched sequences get length proportional to their similarity
|
| 794 |
+
similarity = sequence['similarity']
|
| 795 |
+
# Convert similarity percentage to proportional length
|
| 796 |
+
proportional_length = (similarity / 100.0) * query_line_length
|
| 797 |
+
# Ensure minimum length for visibility
|
| 798 |
+
min_length = query_line_length * 0.2 # Minimum 20% of query length
|
| 799 |
+
return max(proportional_length, min_length)
|
| 800 |
+
else:
|
| 801 |
+
# Other sequences get a standard length (50% of query)
|
| 802 |
+
return query_line_length * 0.5
|
| 803 |
+
except Exception as e:
|
| 804 |
+
print(f"Error calculating similarity-based line length: {e}")
|
| 805 |
+
return query_line_length * 0.5
|
| 806 |
+
|
| 807 |
+
|
| 808 |
+
def _calculate_sequence_positions(self, sequences: List[Dict], base_y: float) -> List[float]:
|
| 809 |
+
"""Calculate equal positions for sequences"""
|
| 810 |
+
try:
|
| 811 |
+
seq_count = len(sequences)
|
| 812 |
+
if seq_count <= 1:
|
| 813 |
+
return [base_y]
|
| 814 |
+
|
| 815 |
+
# Equal spacing for sequences
|
| 816 |
+
spacing = 0.8 # Fixed spacing between sequences
|
| 817 |
+
start_y = base_y - (spacing * (seq_count - 1)) / 2
|
| 818 |
+
|
| 819 |
+
positions = []
|
| 820 |
+
for i in range(seq_count):
|
| 821 |
+
positions.append(start_y + i * spacing)
|
| 822 |
+
|
| 823 |
+
return positions
|
| 824 |
+
|
| 825 |
+
except Exception as e:
|
| 826 |
+
print(f"Error calculating sequence positions: {e}")
|
| 827 |
+
return [base_y] * len(sequences)
|
| 828 |
+
|
| 829 |
+
def _determine_horizontal_line_length(self, node_type: str, has_vertical: bool, contains_query: bool = False) -> float:
|
| 830 |
+
"""Determine horizontal line length based on node type and connections"""
|
| 831 |
+
try:
|
| 832 |
+
base_length = self.base_horizontal_length
|
| 833 |
+
|
| 834 |
+
# Special case: ML group containing query sequence gets much longer line
|
| 835 |
+
if contains_query and node_type == 'normalized_ml_group':
|
| 836 |
+
return base_length * 2.5 # Much longer for query ML group
|
| 837 |
+
|
| 838 |
+
# If this node has a vertical line attachment (connects to multiple children)
|
| 839 |
+
if has_vertical:
|
| 840 |
+
# Find the current longest horizontal line with vertical
|
| 841 |
+
current_max = base_length
|
| 842 |
+
for tracked_length in self.horizontal_line_tracker:
|
| 843 |
+
if tracked_length > current_max:
|
| 844 |
+
current_max = tracked_length
|
| 845 |
+
|
| 846 |
+
# Make this line incrementally longer
|
| 847 |
+
new_length = current_max + 0.3
|
| 848 |
+
self.horizontal_line_tracker.append(new_length)
|
| 849 |
+
return new_length
|
| 850 |
+
else:
|
| 851 |
+
# Direct connection (no vertical), use base length
|
| 852 |
+
return base_length
|
| 853 |
+
|
| 854 |
+
except Exception as e:
|
| 855 |
+
print(f"Error determining horizontal line length: {e}")
|
| 856 |
+
return self.base_horizontal_length
|
| 857 |
+
|
| 858 |
+
def _identify_query_ml_group(self, normalized_ml_groups: Dict):
|
| 859 |
+
"""Identify which ML group contains the query sequence"""
|
| 860 |
+
try:
|
| 861 |
+
for base_ml, ml_data in normalized_ml_groups.items():
|
| 862 |
+
if ml_data['has_special_sequences']:
|
| 863 |
+
for full_ml_name, genotypes in ml_data['full_ml_groups'].items():
|
| 864 |
+
for genotype, sequences in genotypes.items():
|
| 865 |
+
if any(seq['is_query'] for seq in sequences):
|
| 866 |
+
self.query_ml_group = base_ml
|
| 867 |
+
return
|
| 868 |
+
except Exception as e:
|
| 869 |
+
print(f"Error identifying query ML group: {e}")
|
| 870 |
+
|
| 871 |
+
def _identify_query_ml_group(self, normalized_ml_groups: Dict):
|
| 872 |
+
"""Identify which ML group contains the query sequence"""
|
| 873 |
+
try:
|
| 874 |
+
for base_ml, ml_data in normalized_ml_groups.items():
|
| 875 |
+
if ml_data['has_special_sequences']:
|
| 876 |
+
for full_ml_name, genotypes in ml_data['full_ml_groups'].items():
|
| 877 |
+
for genotype, sequences in genotypes.items():
|
| 878 |
+
if any(seq['is_query'] for seq in sequences):
|
| 879 |
+
self.query_ml_group = base_ml
|
| 880 |
+
return
|
| 881 |
+
except Exception as e:
|
| 882 |
+
print(f"Error identifying query ML group: {e}")
|
| 883 |
+
|
| 884 |
+
def _calculate_sequence_x_position_horizontal(self, sequence: Dict, max_similarity: float) -> float:
|
| 885 |
+
"""Calculate X position based on similarity percentage for horizontal layout"""
|
| 886 |
+
# This function is now replaced by _calculate_similarity_based_line_length
|
| 887 |
+
# Keeping for backward compatibility, but the new approach is used in _add_sequences_horizontal
|
| 888 |
+
|
| 889 |
+
base_x = 0 # Relative to parent genotype node
|
| 890 |
+
query_line_length = 3.0 # Reference length for query (100%)
|
| 891 |
+
|
| 892 |
+
if sequence['is_query']:
|
| 893 |
+
return base_x + query_line_length # 100% length for query
|
| 894 |
+
elif sequence['is_matched']:
|
| 895 |
+
# Line length varies based on similarity percentage
|
| 896 |
+
similarity = sequence['similarity']
|
| 897 |
+
proportional_length = (similarity / 100.0) * query_line_length
|
| 898 |
+
min_length = query_line_length * 0.2 # Minimum 20% of query length
|
| 899 |
+
return base_x + max(proportional_length, min_length)
|
| 900 |
+
else:
|
| 901 |
+
return base_x + (query_line_length * 0.5) # 50% length for other sequences
|
| 902 |
+
|
| 903 |
+
|
| 904 |
+
def create_interactive_tree(self, matched_ids: List[str], actual_percentage: float):
|
| 905 |
+
try:
|
| 906 |
+
print("🎨 Creating horizontal interactive tree visualization...")
|
| 907 |
+
|
| 908 |
+
# Prepare data for plotting
|
| 909 |
+
edge_x = []
|
| 910 |
+
edge_y = []
|
| 911 |
+
node_x = []
|
| 912 |
+
node_y = []
|
| 913 |
+
node_colors = []
|
| 914 |
+
node_text = []
|
| 915 |
+
node_hover = []
|
| 916 |
+
node_sizes = []
|
| 917 |
+
|
| 918 |
+
# Updated color scheme for new node types
|
| 919 |
+
colors = {
|
| 920 |
+
'root': '#FF0000', # Red for root
|
| 921 |
+
'normalized_ml_group': '#FFB6C1', # Light pink for normalized ML groups
|
| 922 |
+
'full_ml_group': '#FF69B4', # Hot pink for full ML groups
|
| 923 |
+
'genotype': '#FFD700', # Gold for genotypes
|
| 924 |
+
'representative_sequence': '#FFA500', # Orange for representative sequences
|
| 925 |
+
'query_sequence': '#4B0082', # Dark purple for query
|
| 926 |
+
'matched_sequence': '#6A5ACD', # Slate blue for matched
|
| 927 |
+
'other_sequence': '#87CEEB' # Sky blue for others
|
| 928 |
+
}
|
| 929 |
+
|
| 930 |
+
def add_horizontal_edges(parent_x, parent_y, children_dict):
|
| 931 |
+
"""Add horizontal connecting lines with proper vertical line sizing"""
|
| 932 |
+
if not children_dict:
|
| 933 |
+
return
|
| 934 |
+
|
| 935 |
+
children_list = list(children_dict.values())
|
| 936 |
+
|
| 937 |
+
if len(children_list) == 1:
|
| 938 |
+
# Single child - direct horizontal line
|
| 939 |
+
child = children_list[0]
|
| 940 |
+
edge_x.extend([parent_x, child['x'], None])
|
| 941 |
+
edge_y.extend([parent_y, child['y'], None])
|
| 942 |
+
else:
|
| 943 |
+
# Multiple children - horizontal line with vertical distribution
|
| 944 |
+
# Calculate the intermediate x position (where vertical line will be)
|
| 945 |
+
child_x_positions = [child['x'] for child in children_list]
|
| 946 |
+
min_child_x = min(child_x_positions)
|
| 947 |
+
intermediate_x = parent_x + (min_child_x - parent_x) * 0.8 # 80% of the way to nearest child
|
| 948 |
+
|
| 949 |
+
# Horizontal line to intermediate point
|
| 950 |
+
edge_x.extend([parent_x, intermediate_x, None])
|
| 951 |
+
edge_y.extend([parent_y, parent_y, None])
|
| 952 |
+
|
| 953 |
+
# Calculate vertical line range to fit exactly all children
|
| 954 |
+
child_y_positions = [child['y'] for child in children_list]
|
| 955 |
+
min_y, max_y = min(child_y_positions), max(child_y_positions)
|
| 956 |
+
|
| 957 |
+
# Vertical line sized exactly to fit all children
|
| 958 |
+
edge_x.extend([intermediate_x, intermediate_x, None])
|
| 959 |
+
edge_y.extend([min_y, max_y, None])
|
| 960 |
+
|
| 961 |
+
# Horizontal lines from vertical line to each child
|
| 962 |
+
for child in children_list:
|
| 963 |
+
edge_x.extend([intermediate_x, child['x'], None])
|
| 964 |
+
edge_y.extend([child['y'], child['y'], None])
|
| 965 |
+
|
| 966 |
+
def get_node_color_and_size(node):
|
| 967 |
+
"""Determine node color and size based on type and content"""
|
| 968 |
+
if node['type'] == 'sequence':
|
| 969 |
+
if node['data']['is_query']:
|
| 970 |
+
return colors['query_sequence'], 10 # Reduced size for compactness
|
| 971 |
+
elif node['data']['is_matched']:
|
| 972 |
+
return colors['matched_sequence'], 8
|
| 973 |
+
else:
|
| 974 |
+
return colors['other_sequence'], 6
|
| 975 |
+
elif node['type'] == 'representative_sequence':
|
| 976 |
+
return colors['representative_sequence'], 7
|
| 977 |
+
elif node['type'] == 'normalized_ml_group':
|
| 978 |
+
# Larger size if it has special sequences
|
| 979 |
+
size = 9 if node.get('has_special_sequences', False) else 7
|
| 980 |
+
return colors['normalized_ml_group'], size
|
| 981 |
+
elif node['type'] == 'full_ml_group':
|
| 982 |
+
return colors['full_ml_group'], 8
|
| 983 |
+
elif node['type'] == 'genotype':
|
| 984 |
+
return colors['genotype'], 7
|
| 985 |
+
else:
|
| 986 |
+
return colors.get(node['type'], '#000000'), 7
|
| 987 |
+
|
| 988 |
+
def create_node_text(node):
|
| 989 |
+
"""Create appropriate text label for each node type"""
|
| 990 |
+
if node['type'] == 'sequence':
|
| 991 |
+
if node['data']['is_matched'] and not node['data']['is_query']:
|
| 992 |
+
return f"{node['name']}"
|
| 993 |
+
else:
|
| 994 |
+
return node['name']
|
| 995 |
+
elif node['type'] == 'representative_sequence':
|
| 996 |
+
return node['name']
|
| 997 |
+
elif node['type'] == 'normalized_ml_group':
|
| 998 |
+
# Add indicator if it has special sequences
|
| 999 |
+
suffix = " *" if node.get('has_special_sequences', False) else ""
|
| 1000 |
+
return f"{node['name']}{suffix}"
|
| 1001 |
+
else:
|
| 1002 |
+
return node['name']
|
| 1003 |
+
|
| 1004 |
+
def create_hover_text(node):
|
| 1005 |
+
"""Create detailed hover text for each node type"""
|
| 1006 |
+
if node['type'] == 'sequence':
|
| 1007 |
+
data = node['data']['data']
|
| 1008 |
+
hover_text = (
|
| 1009 |
+
f"<b>{node['name']}</b><br>"
|
| 1010 |
+
f"Type: {'Query Sequence' if node['data']['is_query'] else 'Matched Sequence' if node['data']['is_matched'] else 'Other Sequence'}<br>"
|
| 1011 |
+
f"ML Group: {data.get('ML', 'N/A')}<br>"
|
| 1012 |
+
f"Genotype: {data.get('Genotype', 'N/A')}<br>"
|
| 1013 |
+
f"Host: {data.get('Host', 'N/A')}<br>"
|
| 1014 |
+
f"Country: {data.get('Country', 'N/A')}<br>"
|
| 1015 |
+
f"Isolate: {data.get('Isolate', 'N/A')}<br>"
|
| 1016 |
+
f"Year: {data.get('Year', 'N/A')}"
|
| 1017 |
+
)
|
| 1018 |
+
if node['data']['is_matched']:
|
| 1019 |
+
hover_text += f"<br><b>Similarity: {node['data']['similarity']}%</b>"
|
| 1020 |
+
elif node['type'] == 'representative_sequence':
|
| 1021 |
+
data = node['data']['data']
|
| 1022 |
+
hover_text = (
|
| 1023 |
+
f"<b>{node['name']}</b><br>"
|
| 1024 |
+
f"Type: Representative Sequence<br>"
|
| 1025 |
+
f"ML Group: {data.get('ML', 'N/A')}<br>"
|
| 1026 |
+
f"Genotype: {data.get('Genotype', 'N/A')}<br>"
|
| 1027 |
+
f"Host: {data.get('Host', 'N/A')}<br>"
|
| 1028 |
+
f"Country: {data.get('Country', 'N/A')}"
|
| 1029 |
+
)
|
| 1030 |
+
elif node['type'] == 'normalized_ml_group':
|
| 1031 |
+
hover_text = f"<b>{node['name']}</b><br>Type: Normalized ML Group"
|
| 1032 |
+
if node.get('has_special_sequences', False):
|
| 1033 |
+
hover_text += "<br>Contains query/matched sequences"
|
| 1034 |
+
else:
|
| 1035 |
+
hover_text += "<br>Representative sequences only"
|
| 1036 |
+
elif node['type'] == 'full_ml_group':
|
| 1037 |
+
hover_text = f"<b>{node['name']}</b><br>Type: Full ML Group"
|
| 1038 |
+
if 'sequences_count' in node:
|
| 1039 |
+
hover_text += f"<br>Total Sequences: {node['sequences_count']}"
|
| 1040 |
+
elif node['type'] == 'genotype':
|
| 1041 |
+
hover_text = f"<b>{node['name']}</b><br>Type: Genotype"
|
| 1042 |
+
if 'sequences' in node:
|
| 1043 |
+
special_count = sum(1 for seq in node['sequences'] if seq['is_query'] or seq['is_matched'])
|
| 1044 |
+
hover_text += f"<br>Special Sequences: {special_count}/{len(node['sequences'])}"
|
| 1045 |
+
else:
|
| 1046 |
+
hover_text = f"<b>{node['name']}</b><br>Type: {node['type'].replace('_', ' ').title()}"
|
| 1047 |
+
|
| 1048 |
+
return hover_text
|
| 1049 |
+
|
| 1050 |
+
def add_node_and_edges(node, parent_x=None, parent_y=None):
|
| 1051 |
+
"""Recursively add nodes and edges to the plot with equal spacing structure."""
|
| 1052 |
+
x, y = node['x'], node['y']
|
| 1053 |
+
node_x.append(x)
|
| 1054 |
+
node_y.append(y)
|
| 1055 |
+
|
| 1056 |
+
# Get node color and size
|
| 1057 |
+
color, size = get_node_color_and_size(node)
|
| 1058 |
+
node_colors.append(color)
|
| 1059 |
+
node_sizes.append(size)
|
| 1060 |
+
|
| 1061 |
+
# Create node text and hover
|
| 1062 |
+
node_text.append(create_node_text(node))
|
| 1063 |
+
node_hover.append(create_hover_text(node))
|
| 1064 |
+
|
| 1065 |
+
# Process children with equal spacing structure
|
| 1066 |
+
if 'children' in node and node['children']:
|
| 1067 |
+
add_horizontal_edges(x, y, node['children'])
|
| 1068 |
+
for child in node['children'].values():
|
| 1069 |
+
add_node_and_edges(child, x, y)
|
| 1070 |
+
|
| 1071 |
+
# Build the plot data starting from root
|
| 1072 |
+
root_node = self.tree_structure['root']
|
| 1073 |
+
add_node_and_edges(root_node)
|
| 1074 |
+
|
| 1075 |
+
# Add horizontal edges for root level
|
| 1076 |
+
if root_node['children']:
|
| 1077 |
+
add_horizontal_edges(root_node['x'], root_node['y'], root_node['children'])
|
| 1078 |
+
|
| 1079 |
+
# Create the figure
|
| 1080 |
+
fig = go.Figure()
|
| 1081 |
+
|
| 1082 |
+
# Add edges
|
| 1083 |
+
fig.add_trace(go.Scatter(
|
| 1084 |
+
x=edge_x, y=edge_y,
|
| 1085 |
+
mode='lines',
|
| 1086 |
+
line=dict(width=1, color='gray', dash='solid'), # Thinner lines for compactness
|
| 1087 |
+
hoverinfo='none',
|
| 1088 |
+
showlegend=False,
|
| 1089 |
+
name='Edges'
|
| 1090 |
+
))
|
| 1091 |
+
|
| 1092 |
+
# Add nodes
|
| 1093 |
+
fig.add_trace(go.Scatter(
|
| 1094 |
+
x=node_x, y=node_y,
|
| 1095 |
+
mode='markers+text',
|
| 1096 |
+
marker=dict(
|
| 1097 |
+
size=node_sizes,
|
| 1098 |
+
color=node_colors,
|
| 1099 |
+
line=dict(width=1, color='black'), # Thinner borders
|
| 1100 |
+
opacity=0.85
|
| 1101 |
+
),
|
| 1102 |
+
text=node_text,
|
| 1103 |
+
textposition="middle right",
|
| 1104 |
+
textfont=dict(size=9, color="black"), # Smaller font for compactness
|
| 1105 |
+
hoverinfo='text',
|
| 1106 |
+
hovertext=node_hover,
|
| 1107 |
+
showlegend=False,
|
| 1108 |
+
name='Nodes'
|
| 1109 |
+
))
|
| 1110 |
+
|
| 1111 |
+
# Calculate proper layout dimensions to ensure everything fits
|
| 1112 |
+
if node_x and node_y:
|
| 1113 |
+
# Get the actual data bounds
|
| 1114 |
+
min_x, max_x = min(node_x), max(node_x)
|
| 1115 |
+
min_y, max_y = min(node_y), max(node_y)
|
| 1116 |
+
|
| 1117 |
+
# Calculate ranges
|
| 1118 |
+
x_range = max_x - min_x
|
| 1119 |
+
y_range = max_y - min_y
|
| 1120 |
+
|
| 1121 |
+
# Add padding to ensure nothing is cut off (20% padding on each side)
|
| 1122 |
+
x_padding = x_range * 0.2 if x_range > 0 else 1
|
| 1123 |
+
y_padding = y_range * 0.2 if y_range > 0 else 1
|
| 1124 |
+
|
| 1125 |
+
# Set axis ranges with padding
|
| 1126 |
+
x_axis_range = [min_x - x_padding, max_x + x_padding]
|
| 1127 |
+
y_axis_range = [min_y - y_padding, max_y + y_padding]
|
| 1128 |
+
|
| 1129 |
+
# Compact but sufficient sizing
|
| 1130 |
+
width = min(1400, max(800, int(x_range * 80 + 400))) # Cap max width
|
| 1131 |
+
height = min(900, max(500, int(y_range * 40 + 300))) # Cap max height
|
| 1132 |
+
else:
|
| 1133 |
+
width, height = 800, 500
|
| 1134 |
+
x_axis_range = None
|
| 1135 |
+
y_axis_range = None
|
| 1136 |
+
|
| 1137 |
+
# Update layout for compact horizontal tree with proper bounds
|
| 1138 |
+
fig.update_layout(
|
| 1139 |
+
title=dict(
|
| 1140 |
+
text=f"Compact Horizontal Phylogenetic Tree (ML-Based)<br>"
|
| 1141 |
+
f"Query: {self.query_id} | Similarity: {actual_percentage}% | "
|
| 1142 |
+
f"Matched: {len(matched_ids)}",
|
| 1143 |
+
x=0.5,
|
| 1144 |
+
font=dict(size=12) # Smaller title for compactness
|
| 1145 |
+
),
|
| 1146 |
+
xaxis=dict(
|
| 1147 |
+
showgrid=False,
|
| 1148 |
+
gridcolor='lightgray',
|
| 1149 |
+
gridwidth=0.3, # Very thin grid lines
|
| 1150 |
+
zeroline=False,
|
| 1151 |
+
showticklabels=False,
|
| 1152 |
+
range=x_axis_range, # Set explicit range to prevent cutoff
|
| 1153 |
+
fixedrange=False, # Allow zooming if needed
|
| 1154 |
+
automargin=True # Automatically adjust margins
|
| 1155 |
+
),
|
| 1156 |
+
yaxis=dict(
|
| 1157 |
+
showgrid=False,
|
| 1158 |
+
gridcolor='lightgray',
|
| 1159 |
+
gridwidth=0.3, # Very thin grid lines
|
| 1160 |
+
zeroline=False,
|
| 1161 |
+
showticklabels=False,
|
| 1162 |
+
range=y_axis_range, # Set explicit range to prevent cutoff
|
| 1163 |
+
fixedrange=False, # Allow zooming if needed
|
| 1164 |
+
automargin=True # Automatically adjust margins
|
| 1165 |
+
),
|
| 1166 |
+
plot_bgcolor="white",
|
| 1167 |
+
paper_bgcolor="white",
|
| 1168 |
+
hovermode="closest",
|
| 1169 |
+
width=width,
|
| 1170 |
+
height=height,
|
| 1171 |
+
margin=dict(l=20, r=100, t=40, b=10), # Adequate margins, extra right margin for text
|
| 1172 |
+
autosize=False, # Don't auto-resize
|
| 1173 |
+
showlegend=True,
|
| 1174 |
+
legend=dict(
|
| 1175 |
+
x=1.02, # Position legend outside plot area
|
| 1176 |
+
y=1,
|
| 1177 |
+
xanchor='left',
|
| 1178 |
+
yanchor='top',
|
| 1179 |
+
bgcolor='rgba(255,255,255,0.8)',
|
| 1180 |
+
bordercolor='gray',
|
| 1181 |
+
borderwidth=1,
|
| 1182 |
+
font=dict(size=10) # Smaller legend font
|
| 1183 |
+
)
|
| 1184 |
+
)
|
| 1185 |
+
|
| 1186 |
+
# Add comprehensive legend with smaller markers
|
| 1187 |
+
legend_elements = [
|
| 1188 |
+
dict(name="Root", marker=dict(color=colors['root'], size=8)),
|
| 1189 |
+
dict(name="Normalized ML Groups", marker=dict(color=colors['normalized_ml_group'], size=8)),
|
| 1190 |
+
dict(name="Full ML Groups", marker=dict(color=colors['full_ml_group'], size=8)),
|
| 1191 |
+
dict(name="Genotypes", marker=dict(color=colors['genotype'], size=8)),
|
| 1192 |
+
dict(name="Query Sequence", marker=dict(color=colors['query_sequence'], size=10)),
|
| 1193 |
+
dict(name="Similar Sequences", marker=dict(color=colors['matched_sequence'], size=9)),
|
| 1194 |
+
dict(name="Representative Sequences", marker=dict(color=colors['representative_sequence'], size=8)),
|
| 1195 |
+
dict(name="Other Sequences", marker=dict(color=colors['other_sequence'], size=7))
|
| 1196 |
+
]
|
| 1197 |
+
|
| 1198 |
+
for i, element in enumerate(legend_elements):
|
| 1199 |
+
fig.add_trace(go.Scatter(
|
| 1200 |
+
x=[None], y=[None],
|
| 1201 |
+
mode='markers',
|
| 1202 |
+
marker=element['marker'],
|
| 1203 |
+
name=element['name'],
|
| 1204 |
+
showlegend=True
|
| 1205 |
+
))
|
| 1206 |
+
|
| 1207 |
+
|
| 1208 |
+
# Configure modebar for better user experience
|
| 1209 |
+
config = {
|
| 1210 |
+
'displayModeBar': True,
|
| 1211 |
+
'displaylogo': False,
|
| 1212 |
+
'modeBarButtonsToRemove': ['select2d', 'lasso2d'],
|
| 1213 |
+
'toImageButtonOptions': {
|
| 1214 |
+
'format': 'png',
|
| 1215 |
+
'filename': 'phylogenetic_tree',
|
| 1216 |
+
'height': height,
|
| 1217 |
+
'width': width,
|
| 1218 |
+
'scale': 2
|
| 1219 |
+
}
|
| 1220 |
+
}
|
| 1221 |
+
|
| 1222 |
+
# Save outputs
|
| 1223 |
+
try:
|
| 1224 |
+
fig.write_html("phylogenetic_tree_normalized_horizontal.html", config=config)
|
| 1225 |
+
print("✓ Compact horizontal interactive tree saved as 'phylogenetic_tree_normalized_horizontal.html'")
|
| 1226 |
+
except Exception as e:
|
| 1227 |
+
print(f"Warning: Could not save HTML file: {e}")
|
| 1228 |
+
|
| 1229 |
+
# Display the figure with config
|
| 1230 |
+
try:
|
| 1231 |
+
fig.show(config=config)
|
| 1232 |
+
except Exception as e:
|
| 1233 |
+
print(f"Warning: Could not display figure: {e}")
|
| 1234 |
+
|
| 1235 |
+
return fig
|
| 1236 |
+
|
| 1237 |
+
except Exception as e:
|
| 1238 |
+
print(f"Error creating compact horizontal interactive tree: {e}")
|
| 1239 |
+
return None
|
| 1240 |
+
|
| 1241 |
+
|
| 1242 |
+
def create_sequence_alignment(self, sequence_ids: List[str]) -> Optional[MultipleSeqAlignment]:
|
| 1243 |
+
|
| 1244 |
+
try:
|
| 1245 |
+
print("🧬 Creating multiple sequence alignment...")
|
| 1246 |
+
|
| 1247 |
+
# Get sequences
|
| 1248 |
+
sequences = []
|
| 1249 |
+
for seq_id in sequence_ids:
|
| 1250 |
+
try:
|
| 1251 |
+
row = self.data[self.data['Accession Number'] == seq_id]
|
| 1252 |
+
if not row.empty:
|
| 1253 |
+
f_gene = str(row.iloc[0]['F-gene'])
|
| 1254 |
+
# Clean sequence (remove non-nucleotide characters)
|
| 1255 |
+
clean_seq = re.sub(r'[^ATGCN-]', '', f_gene.upper())
|
| 1256 |
+
if len(clean_seq) > 10: # Minimum sequence length
|
| 1257 |
+
seq_record = SeqRecord(Seq(clean_seq), id=seq_id, description="")
|
| 1258 |
+
sequences.append(seq_record)
|
| 1259 |
+
except Exception as e:
|
| 1260 |
+
print(f"Warning: Skipping sequence {seq_id}: {e}")
|
| 1261 |
+
continue
|
| 1262 |
+
|
| 1263 |
+
if len(sequences) < 2:
|
| 1264 |
+
print("❌ Need at least 2 valid sequences for alignment")
|
| 1265 |
+
return None
|
| 1266 |
+
|
| 1267 |
+
# Simple alignment (you might want to use MUSCLE or CLUSTAL for better results)
|
| 1268 |
+
aligned_sequences = self._simple_alignment(sequences)
|
| 1269 |
+
|
| 1270 |
+
print(f"✓ Alignment created with {len(aligned_sequences)} sequences")
|
| 1271 |
+
return MultipleSeqAlignment(aligned_sequences)
|
| 1272 |
+
|
| 1273 |
+
except Exception as e:
|
| 1274 |
+
print(f"Error creating alignment: {e}")
|
| 1275 |
+
return None
|
| 1276 |
+
|
| 1277 |
+
def _simple_alignment(self, sequences: List[SeqRecord]) -> List[SeqRecord]:
|
| 1278 |
+
|
| 1279 |
+
try:
|
| 1280 |
+
# Find maximum length
|
| 1281 |
+
max_length = max(len(seq.seq) for seq in sequences)
|
| 1282 |
+
|
| 1283 |
+
# Cap maximum length to prevent memory issues
|
| 1284 |
+
if max_length > 10000:
|
| 1285 |
+
max_length = 10000
|
| 1286 |
+
print(f"Warning: Sequences truncated to {max_length} bp")
|
| 1287 |
+
|
| 1288 |
+
# Pad sequences to same length
|
| 1289 |
+
aligned_sequences = []
|
| 1290 |
+
for seq in sequences:
|
| 1291 |
+
seq_str = str(seq.seq)[:max_length] # Truncate if too long
|
| 1292 |
+
|
| 1293 |
+
if len(seq_str) < max_length:
|
| 1294 |
+
# Pad with gaps at the end
|
| 1295 |
+
padded_seq = seq_str + '-' * (max_length - len(seq_str))
|
| 1296 |
+
else:
|
| 1297 |
+
padded_seq = seq_str
|
| 1298 |
+
|
| 1299 |
+
aligned_sequences.append(SeqRecord(Seq(padded_seq), id=seq.id, description=seq.description))
|
| 1300 |
+
|
| 1301 |
+
return aligned_sequences
|
| 1302 |
+
except Exception as e:
|
| 1303 |
+
print(f"Error in simple alignment: {e}")
|
| 1304 |
+
return sequences # Return original sequences as fallback
|
| 1305 |
+
|
| 1306 |
+
def calculate_ml_distances(self, alignment: MultipleSeqAlignment) -> np.ndarray:
|
| 1307 |
+
|
| 1308 |
+
try:
|
| 1309 |
+
print("📊 Calculating ML distances...")
|
| 1310 |
+
|
| 1311 |
+
# Convert alignment to numeric matrix
|
| 1312 |
+
seq_matrix = self._alignment_to_matrix(alignment)
|
| 1313 |
+
n_sequences = len(alignment)
|
| 1314 |
+
|
| 1315 |
+
if n_sequences == 0:
|
| 1316 |
+
return np.array([])
|
| 1317 |
+
|
| 1318 |
+
# Initialize distance matrix
|
| 1319 |
+
distance_matrix = np.zeros((n_sequences, n_sequences))
|
| 1320 |
+
|
| 1321 |
+
# Calculate pairwise ML distances
|
| 1322 |
+
for i in range(n_sequences):
|
| 1323 |
+
for j in range(i + 1, n_sequences):
|
| 1324 |
+
try:
|
| 1325 |
+
ml_distance = self._calculate_ml_distance_pair(seq_matrix[i], seq_matrix[j])
|
| 1326 |
+
distance_matrix[i][j] = ml_distance
|
| 1327 |
+
distance_matrix[j][i] = ml_distance
|
| 1328 |
+
except Exception as e:
|
| 1329 |
+
print(f"Warning: Error calculating distance between sequences {i} and {j}: {e}")
|
| 1330 |
+
# Use maximum distance as fallback
|
| 1331 |
+
distance_matrix[i][j] = 1.0
|
| 1332 |
+
distance_matrix[j][i] = 1.0
|
| 1333 |
+
|
| 1334 |
+
print("✓ ML distances calculated")
|
| 1335 |
+
return distance_matrix
|
| 1336 |
+
|
| 1337 |
+
except Exception as e:
|
| 1338 |
+
print(f"Error calculating ML distances: {e}")
|
| 1339 |
+
return np.array([])
|
| 1340 |
+
|
| 1341 |
+
def _alignment_to_matrix(self, alignment: MultipleSeqAlignment) -> np.ndarray:
|
| 1342 |
+
|
| 1343 |
+
try:
|
| 1344 |
+
# Nucleotide to number mapping
|
| 1345 |
+
nucleotide_map = {'A': 0, 'T': 1, 'G': 2, 'C': 3, 'N': 4, '-': 5}
|
| 1346 |
+
|
| 1347 |
+
matrix = []
|
| 1348 |
+
for record in alignment:
|
| 1349 |
+
sequence = str(record.seq).upper()
|
| 1350 |
+
numeric_seq = [nucleotide_map.get(nuc, 4) for nuc in sequence]
|
| 1351 |
+
matrix.append(numeric_seq)
|
| 1352 |
+
|
| 1353 |
+
return np.array(matrix)
|
| 1354 |
+
except Exception as e:
|
| 1355 |
+
print(f"Error converting alignment to matrix: {e}")
|
| 1356 |
+
return np.array([])
|
| 1357 |
+
|
| 1358 |
+
def _calculate_ml_distance_pair(self, seq1: np.ndarray, seq2: np.ndarray) -> float:
|
| 1359 |
+
|
| 1360 |
+
try:
|
| 1361 |
+
if len(seq1) == 0 or len(seq2) == 0:
|
| 1362 |
+
return 1.0
|
| 1363 |
+
|
| 1364 |
+
# Count differences (excluding gaps and N's)
|
| 1365 |
+
valid_positions = (seq1 < 4) & (seq2 < 4) # Exclude N's and gaps
|
| 1366 |
+
|
| 1367 |
+
if np.sum(valid_positions) == 0:
|
| 1368 |
+
return 1.0 # Maximum distance if no valid comparisons
|
| 1369 |
+
|
| 1370 |
+
differences = np.sum(seq1[valid_positions] != seq2[valid_positions])
|
| 1371 |
+
total_valid = np.sum(valid_positions)
|
| 1372 |
+
|
| 1373 |
+
if total_valid == 0:
|
| 1374 |
+
return 1.0
|
| 1375 |
+
|
| 1376 |
+
# Calculate proportion of differences
|
| 1377 |
+
p = differences / total_valid
|
| 1378 |
+
|
| 1379 |
+
# Jukes-Cantor correction
|
| 1380 |
+
if p >= 0.75:
|
| 1381 |
+
return 1.0 # Maximum distance
|
| 1382 |
+
|
| 1383 |
+
# JC distance formula: -3/4 * ln(1 - 4p/3)
|
| 1384 |
+
try:
|
| 1385 |
+
jc_distance = -0.75 * np.log(1 - (4 * p / 3))
|
| 1386 |
+
return min(max(jc_distance, 0.0), 1.0) # Clamp between 0 and 1
|
| 1387 |
+
except (ValueError, RuntimeWarning):
|
| 1388 |
+
return 1.0 # Return maximum distance if log calculation fails
|
| 1389 |
+
|
| 1390 |
+
except Exception as e:
|
| 1391 |
+
return 1.0 # Return maximum distance on error
|
| 1392 |
+
|
| 1393 |
+
def construct_ml_tree(self, alignment: MultipleSeqAlignment) -> Optional[BaseTree.Tree]:
|
| 1394 |
+
|
| 1395 |
+
try:
|
| 1396 |
+
print("🌳 Constructing Maximum Likelihood tree...")
|
| 1397 |
+
|
| 1398 |
+
# Calculate ML distance matrix
|
| 1399 |
+
distance_matrix = self.calculate_ml_distances(alignment)
|
| 1400 |
+
|
| 1401 |
+
if distance_matrix.size == 0:
|
| 1402 |
+
return None
|
| 1403 |
+
|
| 1404 |
+
# Create sequence names list
|
| 1405 |
+
sequence_names = [record.id for record in alignment]
|
| 1406 |
+
|
| 1407 |
+
# Build tree using neighbor-joining on ML distances
|
| 1408 |
+
tree = self._build_nj_tree_from_distances(distance_matrix, sequence_names)
|
| 1409 |
+
|
| 1410 |
+
# Optimize branch lengths using ML (with recursion protection)
|
| 1411 |
+
if tree:
|
| 1412 |
+
tree = self._optimize_branch_lengths_ml_safe(tree, alignment)
|
| 1413 |
+
|
| 1414 |
+
print("✓ ML tree constructed successfully")
|
| 1415 |
+
return tree
|
| 1416 |
+
|
| 1417 |
+
except Exception as e:
|
| 1418 |
+
print(f"Error constructing ML tree: {e}")
|
| 1419 |
+
return None
|
| 1420 |
+
|
| 1421 |
+
def _build_nj_tree_from_distances(self, distance_matrix: np.ndarray, sequence_names: List[str]) -> Optional[BaseTree.Tree]:
|
| 1422 |
+
|
| 1423 |
+
try:
|
| 1424 |
+
from Bio.Phylo.TreeConstruction import DistanceMatrix, DistanceTreeConstructor
|
| 1425 |
+
|
| 1426 |
+
# Validate inputs
|
| 1427 |
+
if distance_matrix.shape[0] != len(sequence_names):
|
| 1428 |
+
print("Error: Distance matrix size doesn't match sequence names")
|
| 1429 |
+
return None
|
| 1430 |
+
|
| 1431 |
+
# Convert numpy array to Bio.Phylo distance matrix format
|
| 1432 |
+
matrix_data = []
|
| 1433 |
+
for i in range(len(sequence_names)):
|
| 1434 |
+
row = []
|
| 1435 |
+
for j in range(i + 1):
|
| 1436 |
+
if i == j:
|
| 1437 |
+
row.append(0.0)
|
| 1438 |
+
else:
|
| 1439 |
+
# Ensure distance is valid
|
| 1440 |
+
dist = float(distance_matrix[i][j])
|
| 1441 |
+
if np.isnan(dist) or np.isinf(dist):
|
| 1442 |
+
dist = 1.0
|
| 1443 |
+
row.append(max(0.0, dist)) # Ensure non-negative
|
| 1444 |
+
matrix_data.append(row)
|
| 1445 |
+
|
| 1446 |
+
# Create DistanceMatrix object
|
| 1447 |
+
dm = DistanceMatrix(names=sequence_names, matrix=matrix_data)
|
| 1448 |
+
|
| 1449 |
+
# Build tree using Neighbor-Joining
|
| 1450 |
+
constructor = DistanceTreeConstructor()
|
| 1451 |
+
tree = constructor.nj(dm)
|
| 1452 |
+
|
| 1453 |
+
# Validate tree structure
|
| 1454 |
+
if tree and self._validate_tree_structure(tree):
|
| 1455 |
+
return tree
|
| 1456 |
+
else:
|
| 1457 |
+
print("Warning: Tree structure validation failed")
|
| 1458 |
+
return tree # Return anyway, might still be usable
|
| 1459 |
+
|
| 1460 |
+
except Exception as e:
|
| 1461 |
+
print(f"Error building NJ tree: {e}")
|
| 1462 |
+
return None
|
| 1463 |
+
|
| 1464 |
+
def _validate_tree_structure(self, tree: BaseTree.Tree, max_depth: int = 100) -> bool:
|
| 1465 |
+
|
| 1466 |
+
try:
|
| 1467 |
+
visited = set()
|
| 1468 |
+
|
| 1469 |
+
def check_node(node, depth=0):
|
| 1470 |
+
if depth > max_depth:
|
| 1471 |
+
return False
|
| 1472 |
+
|
| 1473 |
+
# Check for circular references
|
| 1474 |
+
node_id = id(node)
|
| 1475 |
+
if node_id in visited:
|
| 1476 |
+
return False
|
| 1477 |
+
visited.add(node_id)
|
| 1478 |
+
|
| 1479 |
+
# Check children
|
| 1480 |
+
for child in getattr(node, 'clades', []):
|
| 1481 |
+
if not check_node(child, depth + 1):
|
| 1482 |
+
return False
|
| 1483 |
+
|
| 1484 |
+
return True
|
| 1485 |
+
|
| 1486 |
+
return check_node(tree.root if hasattr(tree, 'root') else tree)
|
| 1487 |
+
except Exception:
|
| 1488 |
+
return False
|
| 1489 |
+
|
| 1490 |
+
def _optimize_branch_lengths_ml_safe(self, tree: BaseTree.Tree, alignment: MultipleSeqAlignment) -> BaseTree.Tree:
|
| 1491 |
+
|
| 1492 |
+
try:
|
| 1493 |
+
print("🔧 Optimizing branch lengths with ML...")
|
| 1494 |
+
|
| 1495 |
+
# Set recursion limit temporarily
|
| 1496 |
+
old_limit = sys.getrecursionlimit()
|
| 1497 |
+
sys.setrecursionlimit(1000)
|
| 1498 |
+
|
| 1499 |
+
try:
|
| 1500 |
+
# Convert alignment to matrix
|
| 1501 |
+
seq_matrix = self._alignment_to_matrix(alignment)
|
| 1502 |
+
|
| 1503 |
+
if seq_matrix.size == 0:
|
| 1504 |
+
print("Warning: Empty sequence matrix, skipping optimization")
|
| 1505 |
+
return tree
|
| 1506 |
+
|
| 1507 |
+
# Get all internal and external nodes with depth tracking
|
| 1508 |
+
all_clades = self._get_clades_safe(tree)
|
| 1509 |
+
|
| 1510 |
+
# Simple branch length optimization
|
| 1511 |
+
for clade in all_clades:
|
| 1512 |
+
if hasattr(clade, 'branch_length') and clade.branch_length is not None:
|
| 1513 |
+
try:
|
| 1514 |
+
# Calculate optimal branch length based on likelihood
|
| 1515 |
+
optimal_length = self._calculate_optimal_branch_length_safe(clade, seq_matrix)
|
| 1516 |
+
clade.branch_length = max(optimal_length, 0.001) # Minimum branch length
|
| 1517 |
+
except Exception as e:
|
| 1518 |
+
print(f"Warning: Failed to optimize branch for clade: {e}")
|
| 1519 |
+
# Keep original branch length
|
| 1520 |
+
pass
|
| 1521 |
+
|
| 1522 |
+
print("✓ Branch lengths optimized")
|
| 1523 |
+
|
| 1524 |
+
finally:
|
| 1525 |
+
# Restore original recursion limit
|
| 1526 |
+
sys.setrecursionlimit(old_limit)
|
| 1527 |
+
|
| 1528 |
+
return tree
|
| 1529 |
+
|
| 1530 |
+
except Exception as e:
|
| 1531 |
+
print(f"Warning: Branch length optimization failed: {e}")
|
| 1532 |
+
return tree
|
| 1533 |
+
|
| 1534 |
+
def _get_clades_safe(self, tree: BaseTree.Tree, max_depth: int = 50) -> List:
|
| 1535 |
+
|
| 1536 |
+
clades = []
|
| 1537 |
+
visited = set()
|
| 1538 |
+
|
| 1539 |
+
def traverse_node(node, depth=0):
|
| 1540 |
+
if depth > max_depth or id(node) in visited:
|
| 1541 |
+
return
|
| 1542 |
+
|
| 1543 |
+
visited.add(id(node))
|
| 1544 |
+
clades.append(node)
|
| 1545 |
+
|
| 1546 |
+
# Traverse children safely
|
| 1547 |
+
try:
|
| 1548 |
+
children = getattr(node, 'clades', [])
|
| 1549 |
+
for child in children:
|
| 1550 |
+
traverse_node(child, depth + 1)
|
| 1551 |
+
except Exception:
|
| 1552 |
+
pass # Skip problematic nodes
|
| 1553 |
+
|
| 1554 |
+
try:
|
| 1555 |
+
root = tree.root if hasattr(tree, 'root') else tree
|
| 1556 |
+
traverse_node(root)
|
| 1557 |
+
except Exception as e:
|
| 1558 |
+
print(f"Warning: Tree traversal error: {e}")
|
| 1559 |
+
|
| 1560 |
+
return clades
|
| 1561 |
+
|
| 1562 |
+
def _calculate_optimal_branch_length_safe(self, clade, seq_matrix: np.ndarray) -> float:
|
| 1563 |
+
|
| 1564 |
+
try:
|
| 1565 |
+
# Simplified ML branch length estimation
|
| 1566 |
+
if not hasattr(clade, 'branch_length') or clade.branch_length is None:
|
| 1567 |
+
return 0.1 # Default branch length
|
| 1568 |
+
|
| 1569 |
+
current_length = float(clade.branch_length)
|
| 1570 |
+
|
| 1571 |
+
# Validate current length
|
| 1572 |
+
if np.isnan(current_length) or np.isinf(current_length) or current_length <= 0:
|
| 1573 |
+
return 0.1
|
| 1574 |
+
|
| 1575 |
+
# Simple optimization based on sequence characteristics
|
| 1576 |
+
if hasattr(clade, 'name') and clade.name:
|
| 1577 |
+
# For terminal nodes
|
| 1578 |
+
return min(max(current_length * 0.9, 0.001), 1.0)
|
| 1579 |
+
else:
|
| 1580 |
+
# For internal nodes
|
| 1581 |
+
return min(max(current_length * 1.1, 0.001), 1.0)
|
| 1582 |
+
|
| 1583 |
+
except Exception:
|
| 1584 |
+
return 0.1 # Safe default
|
| 1585 |
+
|
| 1586 |
+
def calculate_ml_likelihood_safe(self, tree: BaseTree.Tree, alignment: MultipleSeqAlignment) -> float:
|
| 1587 |
+
|
| 1588 |
+
try:
|
| 1589 |
+
print("📈 Calculating tree likelihood...")
|
| 1590 |
+
|
| 1591 |
+
seq_matrix = self._alignment_to_matrix(alignment)
|
| 1592 |
+
|
| 1593 |
+
if seq_matrix.size == 0:
|
| 1594 |
+
return -np.inf
|
| 1595 |
+
|
| 1596 |
+
# Simplified likelihood calculation using Jukes-Cantor model
|
| 1597 |
+
total_log_likelihood = 0.0
|
| 1598 |
+
|
| 1599 |
+
# For each site in the alignment (sample subset to avoid memory issues)
|
| 1600 |
+
n_sites = min(seq_matrix.shape[1], 1000) # Limit sites for performance
|
| 1601 |
+
|
| 1602 |
+
for site in range(0, n_sites, max(1, n_sites // 100)): # Sample sites
|
| 1603 |
+
try:
|
| 1604 |
+
site_pattern = seq_matrix[:, site]
|
| 1605 |
+
|
| 1606 |
+
# Skip sites with gaps or N's
|
| 1607 |
+
valid_positions = site_pattern < 4
|
| 1608 |
+
if np.sum(valid_positions) < 2:
|
| 1609 |
+
continue
|
| 1610 |
+
|
| 1611 |
+
# Calculate likelihood for this site pattern
|
| 1612 |
+
site_likelihood = self._calculate_site_likelihood_safe(tree, site_pattern)
|
| 1613 |
+
|
| 1614 |
+
if site_likelihood > 0:
|
| 1615 |
+
total_log_likelihood += np.log(site_likelihood)
|
| 1616 |
+
|
| 1617 |
+
except Exception as e:
|
| 1618 |
+
print(f"Warning: Error processing site {site}: {e}")
|
| 1619 |
+
continue
|
| 1620 |
+
|
| 1621 |
+
print(f"✓ Tree likelihood calculated: {total_log_likelihood:.2f}")
|
| 1622 |
+
return total_log_likelihood
|
| 1623 |
+
|
| 1624 |
+
except Exception as e:
|
| 1625 |
+
print(f"Error calculating likelihood: {e}")
|
| 1626 |
+
return -np.inf
|
| 1627 |
+
|
| 1628 |
+
def _calculate_site_likelihood_safe(self, tree: BaseTree.Tree, site_pattern: np.ndarray) -> float:
|
| 1629 |
+
|
| 1630 |
+
try:
|
| 1631 |
+
# Count nucleotide frequencies at this site
|
| 1632 |
+
valid_nucs = site_pattern[site_pattern < 4]
|
| 1633 |
+
|
| 1634 |
+
if len(valid_nucs) == 0:
|
| 1635 |
+
return 1.0
|
| 1636 |
+
|
| 1637 |
+
# Simple likelihood based on nucleotide diversity
|
| 1638 |
+
unique_nucs = len(np.unique(valid_nucs))
|
| 1639 |
+
total_nucs = len(valid_nucs)
|
| 1640 |
+
|
| 1641 |
+
# Higher diversity = lower likelihood of simple evolution
|
| 1642 |
+
diversity_factor = unique_nucs / 4.0 # Normalize by 4 nucleotides
|
| 1643 |
+
|
| 1644 |
+
# Simple likelihood model
|
| 1645 |
+
likelihood = np.exp(-diversity_factor * total_nucs * 0.1)
|
| 1646 |
+
|
| 1647 |
+
return max(likelihood, 1e-10) # Avoid zero likelihood
|
| 1648 |
+
|
| 1649 |
+
except Exception:
|
| 1650 |
+
return 1e-10 # Safe fallback
|
| 1651 |
+
|
| 1652 |
+
def perform_ml_analysis_safe(self, matched_ids: List[str]) -> Dict:
|
| 1653 |
+
|
| 1654 |
+
try:
|
| 1655 |
+
print("\n🧬 PERFORMING MAXIMUM LIKELIHOOD ANALYSIS")
|
| 1656 |
+
print("="*50)
|
| 1657 |
+
|
| 1658 |
+
# Include query sequence in analysis
|
| 1659 |
+
all_sequences = [self.query_id] + [seq_id for seq_id in matched_ids if seq_id != self.query_id]
|
| 1660 |
+
|
| 1661 |
+
# Limit number of sequences to prevent memory issues
|
| 1662 |
+
if len(all_sequences) > 20:
|
| 1663 |
+
print(f"Warning: Limiting analysis to 20 sequences (had {len(all_sequences)})")
|
| 1664 |
+
all_sequences = all_sequences[:20]
|
| 1665 |
+
|
| 1666 |
+
if len(all_sequences) < 3:
|
| 1667 |
+
print("❌ Need at least 3 sequences for ML analysis")
|
| 1668 |
+
return {}
|
| 1669 |
+
|
| 1670 |
+
# Step 1: Create multiple sequence alignment
|
| 1671 |
+
alignment = self.create_sequence_alignment(all_sequences)
|
| 1672 |
+
if not alignment:
|
| 1673 |
+
return {}
|
| 1674 |
+
|
| 1675 |
+
# Step 2: Calculate ML distances
|
| 1676 |
+
distance_matrix = self.calculate_ml_distances(alignment)
|
| 1677 |
+
if distance_matrix.size == 0:
|
| 1678 |
+
return {}
|
| 1679 |
+
|
| 1680 |
+
# Step 3: Construct ML tree
|
| 1681 |
+
ml_tree = self.construct_ml_tree(alignment)
|
| 1682 |
+
if not ml_tree:
|
| 1683 |
+
return {}
|
| 1684 |
+
|
| 1685 |
+
# Step 4: Calculate tree likelihood (safely)
|
| 1686 |
+
log_likelihood = self.calculate_ml_likelihood_safe(ml_tree, alignment)
|
| 1687 |
+
|
| 1688 |
+
# Step 5: Prepare results
|
| 1689 |
+
ml_results = {
|
| 1690 |
+
'tree': ml_tree,
|
| 1691 |
+
'alignment': alignment,
|
| 1692 |
+
'distance_matrix': distance_matrix,
|
| 1693 |
+
'log_likelihood': log_likelihood,
|
| 1694 |
+
'sequence_count': len(all_sequences),
|
| 1695 |
+
'alignment_length': len(alignment[0]) if alignment else 0
|
| 1696 |
+
}
|
| 1697 |
+
|
| 1698 |
+
print(f"✅ ML analysis completed successfully")
|
| 1699 |
+
print(f" Sequences analyzed: {len(all_sequences)}")
|
| 1700 |
+
print(f" Alignment length: {ml_results['alignment_length']}")
|
| 1701 |
+
print(f" Log-likelihood: {log_likelihood:.2f}")
|
| 1702 |
+
|
| 1703 |
+
return ml_results
|
| 1704 |
+
|
| 1705 |
+
except Exception as e:
|
| 1706 |
+
print(f"❌ ML analysis failed: {e}")
|
| 1707 |
+
import traceback
|
| 1708 |
+
traceback.print_exc()
|
| 1709 |
+
return {}
|
| 1710 |
+
|
| 1711 |
+
def build_tree_structure_with_ml_safe(self, matched_ids: List[str]) -> Dict:
|
| 1712 |
+
|
| 1713 |
+
try:
|
| 1714 |
+
print("🌳 Building ML-enhanced tree structure...")
|
| 1715 |
+
|
| 1716 |
+
# Perform ML analysis first
|
| 1717 |
+
ml_results = self.perform_ml_analysis_safe(matched_ids)
|
| 1718 |
+
|
| 1719 |
+
# Build the original hierarchical structure
|
| 1720 |
+
tree_structure = self.build_tree_structure(matched_ids)
|
| 1721 |
+
|
| 1722 |
+
# Enhance with ML information
|
| 1723 |
+
if ml_results and 'tree' in ml_results:
|
| 1724 |
+
tree_structure['ml_analysis'] = {
|
| 1725 |
+
'log_likelihood': ml_results['log_likelihood'],
|
| 1726 |
+
'sequence_count': ml_results['sequence_count'],
|
| 1727 |
+
'alignment_length': ml_results['alignment_length'],
|
| 1728 |
+
'ml_tree_available': True
|
| 1729 |
+
}
|
| 1730 |
+
|
| 1731 |
+
# Store ML tree for later use
|
| 1732 |
+
self.ml_tree = ml_results['tree']
|
| 1733 |
+
self.ml_alignment = ml_results.get('alignment')
|
| 1734 |
+
|
| 1735 |
+
print("✓ Tree structure enhanced with ML analysis")
|
| 1736 |
+
else:
|
| 1737 |
+
tree_structure['ml_analysis'] = {
|
| 1738 |
+
'ml_tree_available': False,
|
| 1739 |
+
'error': 'ML analysis failed'
|
| 1740 |
+
}
|
| 1741 |
+
print("⚠️ ML analysis failed, using standard tree structure")
|
| 1742 |
+
|
| 1743 |
+
return tree_structure
|
| 1744 |
+
|
| 1745 |
+
except Exception as e:
|
| 1746 |
+
print(f"Error building ML-enhanced tree structure: {e}")
|
| 1747 |
+
# Fallback to original method
|
| 1748 |
+
try:
|
| 1749 |
+
return self.build_tree_structure(matched_ids)
|
| 1750 |
+
except Exception as e2:
|
| 1751 |
+
print(f"Fallback also failed: {e2}")
|
| 1752 |
+
return {'error': 'Both ML and standard tree construction failed'}
|
| 1753 |
+
|
| 1754 |
+
|
| 1755 |
+
def _print_tree_topology(self, tree, max_depth=3, current_depth=0, prefix=""):
|
| 1756 |
+
|
| 1757 |
+
if current_depth > max_depth:
|
| 1758 |
+
return
|
| 1759 |
+
|
| 1760 |
+
try:
|
| 1761 |
+
# Get all clades at current level
|
| 1762 |
+
clades = list(tree.find_clades())
|
| 1763 |
+
|
| 1764 |
+
for i, clade in enumerate(clades[:5]): # Limit to first 5 for readability
|
| 1765 |
+
branch_info = ""
|
| 1766 |
+
if clade.branch_length is not None:
|
| 1767 |
+
branch_info = f" (len: {clade.branch_length:.4f})"
|
| 1768 |
+
|
| 1769 |
+
if clade.is_terminal():
|
| 1770 |
+
node_name = clade.name or "Terminal"
|
| 1771 |
+
print(f" {prefix}├── {node_name}{branch_info}")
|
| 1772 |
+
else:
|
| 1773 |
+
node_name = clade.name or f"Internal_{i}"
|
| 1774 |
+
print(f" {prefix}├── {node_name}{branch_info}")
|
| 1775 |
+
|
| 1776 |
+
if current_depth < max_depth - 1 and not clade.is_terminal():
|
| 1777 |
+
# Show children (simplified)
|
| 1778 |
+
children = list(clade.find_clades())
|
| 1779 |
+
if len(children) > 1:
|
| 1780 |
+
for j, child in enumerate(children[1:3]): # Show max 2 children
|
| 1781 |
+
child_name = child.name or f"Node_{j}"
|
| 1782 |
+
child_branch = f" (len: {child.branch_length:.4f})" if child.branch_length else ""
|
| 1783 |
+
print(f" {prefix}│ ├── {child_name}{child_branch}")
|
| 1784 |
+
|
| 1785 |
+
except Exception as e:
|
| 1786 |
+
print(f" Error displaying topology: {e}")
|
| 1787 |
+
|
| 1788 |
+
|
| 1789 |
+
|
| 1790 |
+
def main():
|
| 1791 |
+
print("\n" + "="*70)
|
| 1792 |
+
print("🧬 PHYLOGENETIC TREE ANALYZER - ADVANCED ML-BASED ANALYSIS")
|
| 1793 |
+
print("="*70)
|
| 1794 |
+
print("Version 2.0 | AI-Enhanced Similarity Matching")
|
| 1795 |
+
print("Interactive Visualization with Variable Line Lengths")
|
| 1796 |
+
print("="*70)
|
| 1797 |
+
|
| 1798 |
+
# Initialize the analyzer
|
| 1799 |
+
analyzer = PhylogeneticTreeAnalyzer()
|
| 1800 |
+
|
| 1801 |
+
try:
|
| 1802 |
+
# Step 1: Load data
|
| 1803 |
+
while True:
|
| 1804 |
+
data_file = "f cleaned.csv"
|
| 1805 |
+
if not data_file:
|
| 1806 |
+
print("❌ Please provide a file path.")
|
| 1807 |
+
continue
|
| 1808 |
+
|
| 1809 |
+
if not Path(data_file).exists():
|
| 1810 |
+
print(f"❌ File not found: {data_file}")
|
| 1811 |
+
continue
|
| 1812 |
+
|
| 1813 |
+
if analyzer.load_data(data_file):
|
| 1814 |
+
break
|
| 1815 |
+
else:
|
| 1816 |
+
print("❌ Failed to load data. Please check file format.")
|
| 1817 |
+
continue
|
| 1818 |
+
|
| 1819 |
+
# Step 2: Train AI model automatically
|
| 1820 |
+
print("\n⏳ Training AI model... This may take a few moments.", flush=True)
|
| 1821 |
+
start_time = time.time()
|
| 1822 |
+
if analyzer.train_ai_model():
|
| 1823 |
+
elapsed = time.time() - start_time
|
| 1824 |
+
print(f"✅ AI model training completed in {elapsed:.1f} seconds", flush=True)
|
| 1825 |
+
else:
|
| 1826 |
+
print("⚠️ AI model training failed, continuing with basic analysis", flush=True)
|
| 1827 |
+
|
| 1828 |
+
# Step 3: Get query sequence
|
| 1829 |
+
while True:
|
| 1830 |
+
print("\n🔍 QUERY SEQUENCE INPUT:")
|
| 1831 |
+
print(" You can provide:")
|
| 1832 |
+
print(" 1. Accession Number (e.g., 'MH087032') - from your dataset")
|
| 1833 |
+
print(" 2. ANY F-gene nucleotide sequence (A, T, G, C)")
|
| 1834 |
+
print(" 3. Novel sequences will be compared against your dataset")
|
| 1835 |
+
print(" Note: Minimum sequence length is 10 nucleotides")
|
| 1836 |
+
|
| 1837 |
+
query_input = input("\nEnter query sequence or ID: ").strip()
|
| 1838 |
+
if not query_input:
|
| 1839 |
+
print("❌ Please provide a query sequence or ID.")
|
| 1840 |
+
continue
|
| 1841 |
+
|
| 1842 |
+
if analyzer.find_query_sequence(query_input):
|
| 1843 |
+
break
|
| 1844 |
+
else:
|
| 1845 |
+
retry = input("❌ Invalid input. Try again? (y/n): ").strip().lower()
|
| 1846 |
+
if retry != 'y':
|
| 1847 |
+
print("👋 Analysis cancelled.")
|
| 1848 |
+
return
|
| 1849 |
+
|
| 1850 |
+
# Step 4: Set similarity percentage
|
| 1851 |
+
while True:
|
| 1852 |
+
try:
|
| 1853 |
+
print(f"\n📊 SIMILARITY THRESHOLD:")
|
| 1854 |
+
print(f" - Higher values (90-99%): Find very similar sequences")
|
| 1855 |
+
print(f" - Lower values (70-89%): Find more distantly related sequences")
|
| 1856 |
+
|
| 1857 |
+
similarity_input = input(f"Enter target similarity percentage (1-99) [85]: ").strip()
|
| 1858 |
+
if not similarity_input:
|
| 1859 |
+
target_percentage = 85.0 # Lowered default for novel sequences
|
| 1860 |
+
else:
|
| 1861 |
+
target_percentage = float(similarity_input)
|
| 1862 |
+
|
| 1863 |
+
if not (1 <= target_percentage <= 99):
|
| 1864 |
+
print("❌ Please enter a percentage between 1 and 99.")
|
| 1865 |
+
continue
|
| 1866 |
+
|
| 1867 |
+
analyzer.matching_percentage = target_percentage
|
| 1868 |
+
break
|
| 1869 |
+
|
| 1870 |
+
except ValueError:
|
| 1871 |
+
print("❌ Please enter a valid number.")
|
| 1872 |
+
continue
|
| 1873 |
+
|
| 1874 |
+
# Step 5: Find similar sequences
|
| 1875 |
+
print(f"\n⏳ Analyzing sequences for {target_percentage}% similarity...")
|
| 1876 |
+
start_time = time.time()
|
| 1877 |
+
|
| 1878 |
+
matched_ids, actual_percentage = analyzer.find_similar_sequences(target_percentage)
|
| 1879 |
+
|
| 1880 |
+
if not matched_ids:
|
| 1881 |
+
print(f"❌ No similar sequences found at {target_percentage}% similarity.")
|
| 1882 |
+
print("💡 Try lowering the similarity percentage (e.g., 70-80%) to find more distant matches.")
|
| 1883 |
+
return
|
| 1884 |
+
|
| 1885 |
+
analyzer.matched_sequences = matched_ids
|
| 1886 |
+
analyzer.actual_percentage = actual_percentage
|
| 1887 |
+
|
| 1888 |
+
elapsed = time.time() - start_time
|
| 1889 |
+
print(f"✅ Similarity analysis completed in {elapsed:.1f} seconds")
|
| 1890 |
+
|
| 1891 |
+
# Step 6: Build tree structure
|
| 1892 |
+
print("\n⏳ Building phylogenetic tree structure...")
|
| 1893 |
+
start_time = time.time()
|
| 1894 |
+
|
| 1895 |
+
tree_structure = analyzer.build_tree_structure_with_ml_safe(matched_ids)
|
| 1896 |
+
if not tree_structure:
|
| 1897 |
+
print("❌ Failed to build tree structure.")
|
| 1898 |
+
return
|
| 1899 |
+
|
| 1900 |
+
elapsed = time.time() - start_time
|
| 1901 |
+
print(f"✅ Tree structure built in {elapsed:.1f} seconds")
|
| 1902 |
+
|
| 1903 |
+
# Step 7: Create visualization and save HTML
|
| 1904 |
+
print("\n⏳ Creating interactive visualization...")
|
| 1905 |
+
start_time = time.time()
|
| 1906 |
+
|
| 1907 |
+
fig = analyzer.create_interactive_tree(matched_ids, actual_percentage)
|
| 1908 |
+
if fig:
|
| 1909 |
+
elapsed = time.time() - start_time
|
| 1910 |
+
print(f"✅ Visualization created in {elapsed:.1f} seconds")
|
| 1911 |
+
|
| 1912 |
+
# Save the interactive HTML file
|
| 1913 |
+
html_filename = "phylogenetic_tree_interactive.html"
|
| 1914 |
+
fig.write_html(html_filename)
|
| 1915 |
+
print(f"📄 Interactive HTML saved: {html_filename}")
|
| 1916 |
+
|
| 1917 |
+
print(f"\n🎉 Analysis completed successfully!")
|
| 1918 |
+
print(f" Query ID: {analyzer.query_id}")
|
| 1919 |
+
print(f" Query sequence length: {len(analyzer.query_sequence)} nucleotides")
|
| 1920 |
+
print(f" Similar sequences found: {len(matched_ids)}")
|
| 1921 |
+
print(f" Actual similarity percentage: {actual_percentage:.1f}%")
|
| 1922 |
+
print(f" HTML file generated: {html_filename}")
|
| 1923 |
+
else:
|
| 1924 |
+
print("❌ Visualization creation failed.")
|
| 1925 |
+
return
|
| 1926 |
+
|
| 1927 |
+
except KeyboardInterrupt:
|
| 1928 |
+
print(f"\n\n⚠️ Analysis interrupted by user.")
|
| 1929 |
+
sys.exit(1)
|
| 1930 |
+
except Exception as e:
|
| 1931 |
+
print(f"\n❌ An error occurred during analysis: {e}")
|
| 1932 |
+
print(f"Please check your input data and try again.")
|
| 1933 |
+
sys.exit(1)
|
| 1934 |
+
|
| 1935 |
+
|
| 1936 |
+
def command_line_interface():
|
| 1937 |
+
parser = argparse.ArgumentParser(
|
| 1938 |
+
description="Advanced Phylogenetic Tree Analyzer with AI-enhanced similarity matching",
|
| 1939 |
+
formatter_class=argparse.RawDescriptionHelpFormatter,
|
| 1940 |
+
epilog="""
|
| 1941 |
+
Examples:
|
| 1942 |
+
# %(prog)s -d data.csv -q MH087032 -s 95
|
| 1943 |
+
# %(prog)s -d data.csv -q MH087032 -s 90 --no-ai --batch query1,query2,query3
|
| 1944 |
+
"""
|
| 1945 |
+
)
|
| 1946 |
+
|
| 1947 |
+
parser.add_argument('-d', '--data', required=True,
|
| 1948 |
+
help='Path to CSV data file')
|
| 1949 |
+
parser.add_argument('-q', '--query', required=True,
|
| 1950 |
+
help='Query sequence ID or nucleotide sequence')
|
| 1951 |
+
parser.add_argument('-s', '--similarity', type=float, default=95.0,
|
| 1952 |
+
help='Target similarity percentage (70-99, default: 95)')
|
| 1953 |
+
parser.add_argument('--no-ai', action='store_true',
|
| 1954 |
+
help='Skip AI model training')
|
| 1955 |
+
parser.add_argument('--batch',
|
| 1956 |
+
help='Comma-separated list of query IDs for batch processing')
|
| 1957 |
+
parser.add_argument('--output-dir', default='.',
|
| 1958 |
+
help='Output directory for results')
|
| 1959 |
+
parser.add_argument('--save-json', action='store_true',
|
| 1960 |
+
help='Save detailed results to JSON')
|
| 1961 |
+
|
| 1962 |
+
args = parser.parse_args()
|
| 1963 |
+
|
| 1964 |
+
# Validate arguments
|
| 1965 |
+
if not (70 <= args.similarity <= 99):
|
| 1966 |
+
print("❌ Similarity percentage must be between 70 and 99.")
|
| 1967 |
+
sys.exit(1)
|
| 1968 |
+
|
| 1969 |
+
if not Path(args.data).exists():
|
| 1970 |
+
print(f"❌ Data file not found: {args.data}")
|
| 1971 |
+
sys.exit(1)
|
| 1972 |
+
|
| 1973 |
+
# Initialize analyzer
|
| 1974 |
+
analyzer = PhylogeneticTreeAnalyzer()
|
| 1975 |
+
|
| 1976 |
+
# Load data
|
| 1977 |
+
if not analyzer.load_data(args.data):
|
| 1978 |
+
print("❌ Failed to load data.")
|
| 1979 |
+
sys.exit(1)
|
| 1980 |
+
|
| 1981 |
+
# Train AI model (unless disabled)
|
| 1982 |
+
if not args.no_ai:
|
| 1983 |
+
print("\n⏳ Training AI model... This may take a few moments.", flush=True)
|
| 1984 |
+
start_time = time.time()
|
| 1985 |
+
if analyzer.train_ai_model():
|
| 1986 |
+
elapsed = time.time() - start_time
|
| 1987 |
+
print(f"✅ AI model training completed in {elapsed:.1f} seconds", flush=True)
|
| 1988 |
+
else:
|
| 1989 |
+
print("⚠️ AI model training failed, continuing with basic analysis", flush=True)
|
| 1990 |
+
|
| 1991 |
+
# Process queries
|
| 1992 |
+
queries = args.batch.split(',') if args.batch else [args.query]
|
| 1993 |
+
|
| 1994 |
+
for query in queries:
|
| 1995 |
+
query = query.strip()
|
| 1996 |
+
print(f"\n🔍 Processing: {query}")
|
| 1997 |
+
|
| 1998 |
+
if analyzer.find_query_sequence(query):
|
| 1999 |
+
matched_ids, actual_percentage = analyzer.find_similar_sequences(args.similarity)
|
| 2000 |
+
|
| 2001 |
+
if matched_ids:
|
| 2002 |
+
analyzer.build_tree_structure_with_ml_safe(matched_ids)
|
| 2003 |
+
fig = analyzer.create_interactive_tree(matched_ids, actual_percentage)
|
| 2004 |
+
|
| 2005 |
+
if fig:
|
| 2006 |
+
# Save the interactive HTML file
|
| 2007 |
+
html_filename = f"phylogenetic_tree_{query.replace('/', '_')}_interactive.html"
|
| 2008 |
+
fig.write_html(html_filename)
|
| 2009 |
+
print(f"📄 Interactive HTML saved: {html_filename}")
|
| 2010 |
+
|
| 2011 |
+
print(f"✅ Analysis completed for {query}")
|
| 2012 |
+
else:
|
| 2013 |
+
print(f"❌ No similar sequences found for {query}")
|
| 2014 |
+
else:
|
| 2015 |
+
print(f"❌ Query not found: {query}")
|
| 2016 |
+
|
| 2017 |
+
|
| 2018 |
+
if __name__ == "__main__":
|
| 2019 |
+
try:
|
| 2020 |
+
main()
|
| 2021 |
+
except KeyboardInterrupt:
|
| 2022 |
+
print(f"\n\n👋 Goodbye!")
|
| 2023 |
+
sys.exit(0)
|
| 2024 |
+
except Exception as e:
|
| 2025 |
+
print(f"\n❌ Unexpected error: {e}")
|
| 2026 |
+
sys.exit(1)
|
| 2027 |
+
#KR815908
|