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sem_opt_branch.py
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import numpy as np
from sem_model import SEMData, SEMModel
from sem_opt_classic import SEMOptClassic
from sem_opt_abc import SEMOptABC
from sem_opt_phylo import SEMOptPhylo, SEMModelNode, SEMTreeNode, SEMTree, Parameter
from ete3 import Tree
from typing import List
from sem_opt_bayes import SEMOptBayes
from itertools import combinations_with_replacement, combinations
from functools import reduce
from scipy.stats import invwishart, invgamma, wishart, norm, uniform, multivariate_normal
from functools import partial
class SEMBranch:
def __init__(self, node_names, node_attrs, b_length):
"""
This function creates the
:param data:
:param file_name:
"""
self.node_name1, self.node_name2, self.node_name3 = node_names
self.node_attr1, self.node_attr2, self.node_attr3 = node_attrs
self.n_nodes = 4
self.b_length = b_length
self.param = b_length/5
self.set_param(self.param)
def get_nodes(self, tree):
"""
Recursive function to get all nodes and distances between them
:param tree:
:return:
"""
if tree.name == '':
tree.name = 'N' + str(self.n_nodes)
self.n_nodes += 1
self.nodes[tree.name] = SEMTreeNode('node')
else:
self.nodes[tree.name] = SEMTreeNode('leaf')
if tree.up is not None:
name_p = tree.up.name # parent
name_c = tree.name # children
dist = tree.dist
self.nodes[name_p].add_dist(name_c, dist)
self.nodes[name_c].add_dist(name_p, dist)
for node in tree.children:
self.get_nodes(node)
return
def set_param(self, param_new):
self.nodes = dict()
self.param = param_new
self.nodes[self.node_name1] = SEMTreeNode(self.node_attr1)
self.nodes[self.node_name1].add_dist('Star', self.param)
self.nodes[self.node_name2] = SEMTreeNode(self.node_attr2)
self.nodes[self.node_name2].add_dist('Star', self.b_length - self.param)
self.nodes[self.node_name3] = SEMTreeNode(self.node_attr3)
self.nodes[self.node_name3].add_dist('Star', self.b_length - self.param)
self.nodes['Star'] = SEMTreeNode('node')
self.nodes['Star'].add_dist(self.node_name3, self.b_length - self.param)
self.nodes['Star'].add_dist(self.node_name2, self.b_length - self.param)
self.nodes['Star'].add_dist(self.node_name1, self.param)
class SEMOptBranch:
def __init__(self,
mod_node: SEMModelNode,
opt_phylo: SEMOptPhylo,
dataset: List[SEMData],
node_names, node_attrs,
estimator='From_Root'):
"""
:param mod_leaf:
:param mod_node:
:param dataset:
:param tree:
"""
# Optimal parameters
self.opt_param_val = opt_phylo.param_val
self.opt_param_pos = opt_phylo.param_pos
# Node Names
self.node_name1, self.node_name2, self.node_name3 = node_names
# Length of Branch
for none_name, d, in opt_phylo.tree[self.node_name1].dist:
if none_name == self.node_name2:
self.b_length = d
break
# Create tree
self.tree_init = SEMBranch(node_names, node_attrs, self.b_length)
self.tree = self.tree_init.nodes
# Function to pump parameters through matrices
self.get_matrices = mod_node.get_matrices
self.get_cov_param = mod_node.get_cov_param
self.n_param_mod = mod_node.n_param
# Required Data
self.m_profiles = {data.name: data.m_profiles for data in dataset
if data.name in (self.node_name2, self.node_name3)}
# Covariance matrix
self.m_cov = {data.name: data.m_cov for data in dataset
if data.name in (self.node_name1, self.node_name2,
self.node_name3)} #
# Get prior distributions
# For this purpose ML-Wishard optimisation must be performed
self.param_leaf = dict()
for data in dataset:
estimator_classic = 'MLW'
try:
opt_classic = SEMOptClassic(mod_node, data,
estimator_classic)
opt_classic.optimize()
except:
raise ValueError('SEM models within leaves do not converge')
self.param_leaf[data.name] = opt_classic.params
# Create all of the params
self.param_pos = []
self.param_val = []
self.n_params = 0
self.get_params(self.tree_init, mod_node)
print(self.param_val[187])
# Get priors for Beta, Lambda, Psi and Theta matrices
self.p_psi_df, self.p_psi_cov = self.prior_params_psi()
self.p_beta_mean, self.p_beta_cov = self.prior_params_coefs('Beta')
self.p_theta_alpha, self.p_theta_beta = self.prior_params_theta()
self.p_lambda_mean, self.p_lambda_cov = self.prior_params_coefs('Lambda')
self.p_tree_alpha, self.p_tree_beta = self.prior_params_tree()
# Starting values of parameters
self.set_params(mod_node, dataset)
print(self.param_val[187])
# Load optimised parameters
self.set_optimal_params()
print(self.param_val[187])
# Options for the optimisation
self.param_chain = np.array([self.param_val])
self.loss_func = self.get_loss_function(estimator)
print("SEMOptPhylo is successfully created")
def loss_functions(self) -> dict:
"""
Create the dictionary of possible functions
:return:
"""
tmp_dict = dict()
tmp_dict['From_Root'] = (('Cov', self.log_post_cov, self.constraint_cov),
('Beta', self.log_post_beta, self.constraint_sigma),
('Branch', self.log_post_branch, self.constraint_branch))
return tmp_dict
def get_loss_function(self, name):
loss_dict = self.loss_functions()
if name in loss_dict.keys():
return loss_dict[name]
else:
raise Exception("SEMOpt_phylo Backend doesn't support loss function {}.".format(name))
def optimise(self):
params_init = np.array(self.param_val)
params_opt = np.array(self.param_val)
for n_iter in range(200):
print(n_iter)
for mx_type, log_prob, constraint_func in self.loss_func:
if mx_type == 'Cov': # Common parameters for all nodes
node_order = ['Star']
elif mx_type == 'Branch':
node_order = [mx_type]
mx_type = ['Star']
elif mx_type == 'Beta':
node_order = self.node_name3 + 'Star'
else:
continue
for node_name in node_order:
# print(node_name, mx_type)
params_opt = self.metropolis_hastings(node_name,
mx_type,
log_prob,
constraint_func,
params_opt)
self.param_chain = np.append(self.param_chain, [params_opt], axis=0)
self.param_val = params_opt
prob_init = self.log_joint(params_init)
prob_final = self.log_joint(params_opt)
return prob_init, prob_final
def metropolis_hastings(self, node_name, mx_type, log_prob, constraint_func, params_opt):
params_new = np.array(params_opt)
for pos in self.param_pos:
if (pos.mx_type not in mx_type) or (pos.node_name not in node_name):
continue
# print(node_name, mx_type)
# print(pos.id_opt)
p = params_opt[pos.id_opt]
# Try five times to get a parameter which satisfies the constraint
for _ in range(5):
if node_name == 'Branch':
p_new = norm.rvs(p, 3, 1)
else:
p_new = norm.rvs(p, 0.05, 1)
params_new[pos.id_opt] = p_new
# Constraint
if constraint_func(params_new, node_name) == 0:
break
# If the required value was not sampled - do not accept it
if constraint_func(params_new, node_name) < 0:
params_new[pos.id_opt] = p
continue
# Calculate the Metropolis-Hastings statistics
mh_log_stat = np.exp(log_prob(params_new, node_name) -
log_prob(params_opt, node_name))
# print(mh_log_stat)
# print('1', log_prob(params_new, node_name), node_name)
# print('2', log_prob(params_opt, node_name), node_name)
# print(node_name, mx_type)
if (mh_log_stat < uniform.rvs(0, 1, 1)) \
or (mh_log_stat == 1):
# Reject new value
params_new[pos.id_opt] = p
if node_name == 'Branch':
print('BRANCH', p)
self.tree_init.set_param(p)
self.tree = self.tree_init.nodes
else:
print(node_name, pos.mx_type, mh_log_stat)
# Accept new value
params_opt[pos.id_opt] = params_new[pos.id_opt]
if node_name == 'Branch':
print('BRANCH', p_new)
self.tree_init.set_param(p_new)
self.tree = self.tree_init.nodes
return params_new
def get_node_params(self, params_opt, node_name):
params_mod = np.zeros(self.n_param_mod)
for p in self.param_pos:
if p.node_name not in node_name:
continue
params_mod[p.id_mod] = params_opt[p.id_opt]
return params_mod
def set_node_params(self, params_mod, params_opt, node_name):
for p in self.param_pos:
if p.node_name not in node_name:
continue
params_opt[p.id_opt] = params_mod[p.id_mod]
def set_optimal_params(self):
for p in self.param_pos:
for opt_p in self.opt_param_pos:
if (p.node_name == opt_p.node_name) and \
(p.mx_type == opt_p.mx_type) and \
(p.id_mod == opt_p.id_mod):
self.param_val[p.id_opt] = self.opt_param_val[opt_p.id_opt]
def get_id_opt(self, node_name, id_mod):
for pos in self.param_pos:
if pos.node_name == node_name and pos.id_mod == id_mod:
return pos.id_opt
return None
def log_joint(self, params) -> List:
pass
def log_likelihood(self, params_opt, node_name):
params_node = self.get_node_params(params_opt, node_name)
m_sigma = self.calculate_sigma(params_node)
if node_name in self.m_cov.keys():
m_cov = self.m_cov[node_name]
else:
m_cov = self.get_matrices(params_node, 'Cov')
df = sum([p.shape[0] for _, p in self.m_profiles.items()])
w = wishart.logpdf(m_cov, df=df, scale=m_sigma/df)
return w
def log_edge(self, node_name1, node_name2, dist, params_opt):
# Get positions of parameters which evolve among the phylotree
pos_evolve = [p for p in self.param_pos if p.node_name == 'Tree']
prob_edge = 0
for pos in pos_evolve:
# print(pos.node_name, pos.mx_type, pos.id_opt, pos.id_mod,node_name1, node_name2)
if (node_name1 in self.m_cov.keys()) and (pos.mx_type == 'Cov'):
x = self.get_cov_param(self.m_cov[node_name1], pos.id_mod)
else:
id_opt_node1 = self.get_id_opt(node_name1, pos.id_mod)
if id_opt_node1 is None:
raise ValueError('None index returned')
x = params_opt[id_opt_node1]
if (node_name2 in self.m_cov.keys()) and (pos.mx_type == 'Cov'):
m = self.get_cov_param(self.m_cov[node_name2], pos.id_mod)
else:
id_opt_node2 = self.get_id_opt(node_name2, pos.id_mod)
if id_opt_node2 is None:
raise ValueError('None index returned')
m = params_opt[id_opt_node2]
s = params_opt[pos.id_opt]
# print('edge_x', x, id_opt_node1, node_name1, pos.id_mod)
prob_edge += norm.logpdf(x, m, s*dist)
# print('prob_edge', prob_edge)
if s < 0:
self.param_val = params_opt
raise ValueError('Negative Variance')
return prob_edge
def log_post_beta(self, params_opt, node_name):
prob_beta = self.log_likelihood(params_opt, node_name) + \
self.log_prior_beta(params_opt, node_name)
for node_name2, dist in self.tree[node_name].dist:
prob_beta += self.log_edge(node_name, node_name2, dist, params_opt)
return prob_beta
def log_post_lambda(self, params_opt, node_name):
prob_lambda = self.log_likelihood(params_opt, node_name) + \
self.log_prior_lambda(params_opt, node_name)
for node_name2, dist in self.tree[node_name].dist:
prob_lambda += self.log_edge(node_name, node_name2, dist, params_opt)
return prob_lambda
def log_post_theta(self, params_opt):
prob_theta = self.log_prior_theta(params_opt)
prob_theta += sum(map(lambda x: self.log_likelihood(params_opt, x),
self.tree.keys()))
return prob_theta
def log_post_psi(self, params_opt, *args):
prob_psi = self.log_prior_psi(params_opt)
prob_psi += sum(map(lambda x: self.log_likelihood(params_opt, x),
self.tree.keys()))
return prob_psi
def log_post_cov(self, params_opt, node_name):
prob_cov = self.log_likelihood(params_opt, node_name)
for node_name2, dist in self.tree[node_name].dist:
# print(node_name, node_name2, dist)
prob_cov += self.log_edge(node_name, node_name2, dist, params_opt)
return prob_cov
def log_post_tree(self, params_opt, *args):
prob_tree = self.log_prior_tree(params_opt)
# print('prob_tree', prob_tree)
for node_name, edges in self.tree.items():
# TODO
if len(edges.dist) == 2: # If root
continue
edge = edges.dist[0]
node_name2, dist = edge
# print(node_name, node_name2, dist)
# print('prob_tree', prob_tree)
prob_tree += self.log_edge(node_name, node_name2, dist, params_opt)
# print('prob_tree', prob_tree)
return prob_tree
def log_post_branch(self, params_opt, *args):
prob_tree = 0
# Get the value of the tree-parameter
param_branch = [params_opt[p.id_opt] for p in \
self.param_pos if
p.node_name == 'Branch']
# Change Tree First
self.tree_init.set_param(param_branch[0])
self.tree = self.tree_init.nodes
for node_name, edges in self.tree.items():
# TODO
if len(edges.dist) == 2: # If root
continue
edge = edges.dist[0]
node_name2, dist = edge
# print(node_name, node_name2, dist)
# print('prob_tree', prob_tree)
prob_tree += self.log_edge(node_name, node_name2, dist, params_opt)
# print('prob_tree', prob_tree)
return prob_tree
def get_params(self, tree: SEMBranch, mod_node: SEMModelNode):
# Common Theta and Psi matrices
node_names = tree.nodes.keys()
for i, position in mod_node.param_pos.items():
mx_type = position[0]
if mx_type not in {'Psi', 'Theta'}:
continue
for name in node_names:
# Add new params
self.param_pos += [Parameter(node_name=name,
mx_type=mx_type,
id_opt=self.n_params,
id_mod=i)]
# Outside of the loop
# Single parameter for all nodes
# self.param_val += [mod_node.param_val[i]]
self.n_params += 1
# Lambtda and Beta matrices
node_names = tree.nodes.keys()
for i, position in mod_node.param_pos.items():
mx_type = position[0]
if mx_type not in {'Lambda', 'Beta'}:
continue
for name in node_names:
# Add new paraту
self.param_pos += [Parameter(node_name=name,
mx_type=mx_type,
id_opt=self.n_params,
id_mod=i)]
# WITHIN the loop
# Separate parameters for all nodes
# self.param_val += [mod_node.param_val[i]]
self.n_params += 1
# Covariance Matrices with parameters
node_names = [name for name, node in tree.nodes.items() if node.type == 'node']
for i, position in mod_node.param_pos.items():
mx_type = position[0]
if mx_type not in {'Cov'}:
continue
for name in node_names:
# Add new params
self.param_pos += [Parameter(node_name=name,
mx_type=mx_type,
id_opt=self.n_params,
id_mod=i)]
# WITHIN the loop
# Separate parameters for all nodes
# self.param_val += [mod_node.param_val[i]]
self.n_params += 1
# Parameters of a tree-process - the same for each node
# Cov, Beta and Lambda matrices
for i, position in mod_node.param_pos.items():
mx_type = position[0]
if mx_type not in {'Lambda', 'Beta', 'Cov'}:
continue
# Add new param
self.param_pos += [Parameter(node_name='Tree',
mx_type=mx_type,
id_opt=self.n_params,
id_mod=i)]
# Outside the loop
# Separate parameters for all nodes
# self.param_val += [mod_node.param_val[i]]
self.n_params += 1
# Add new BRANCH param
self.param_pos += [Parameter(node_name='Branch',
mx_type='Star',
id_opt=self.n_params,
id_mod=-1)]
self.n_params += 1
self.param_val = np.zeros(self.n_params)
def set_params(self, mod_node: SEMModelNode, dataset: List[SEMData]):
"""
:param mod_node:
:param dataset:
:return:
"""
# Beta and Lambda Parameters start from zero values
data_id = 0
mod_node.load_initial_dataset(dataset[data_id])
for pos in self.param_pos:
# Only Psi, Theta and Cov parameters
if pos.node_name is 'Tree':
self.param_val[pos.id_opt] = 1
continue
if pos.mx_type in {'Beta', 'Lambda'}:
continue
if pos.node_name is 'Branch':
self.param_val[pos.id_opt] = self.b_length/2
continue
self.param_val[pos.id_opt] = mod_node.param_val[pos.id_mod]
def log_prior_psi(self, params_opt, *args):
""" Inverse Whishart distribution of r0 and rho0"""
rand_node_name = list(self.tree.keys())[0]
params_node = self.get_node_params(params_opt, rand_node_name)
ms_psi = self.get_matrices(params_node, 'Psi')
prob_psi = invwishart.logpdf(ms_psi, self.p_psi_df, self.p_psi_cov)
return prob_psi
def log_prior_beta(self, params_opt, node_name):
""" Normal """
params_node = self.get_node_params(params_opt, node_name)
ms_psi = self.get_matrices(params_node, 'Psi')
prob_beta = 0
for pos in self.param_pos:
if pos.mx_type != 'Beta' or pos.node_name != node_name:
continue
prob_beta += norm.logpdf(params_opt[pos.id_opt],
self.p_beta_mean,
self.p_beta_cov * ms_psi[pos.id_mod,
pos.id_mod])
return prob_beta
def log_prior_theta(self, params_opt):
""" Inverse Gamma distribution of r0 and rho0"""
# As this parameter is the same through all of the nodes,
# let take theta from the Theta parameters from the random node
rand_node_name = list(self.tree.keys())[0]
params_theta = [params_opt[pos.id_opt] for pos in self.param_pos
if pos.mx_type == 'Theta' and pos.node_name == rand_node_name]
invgamma_theta = partial(invgamma.logpdf,
a=self.p_theta_alpha,
scale=self.p_theta_beta)
prob_theta = reduce(lambda x, y: x+y,
map(invgamma_theta, params_theta))
return prob_theta
def log_prior_tree(self, params_opt):
params_tree = [params_opt[p.id_opt] for p in self.param_pos if p.node_name == 'Tree']
invgamma_tree = partial(invgamma.logpdf,
a=self.p_tree_alpha,
scale=self.p_tree_beta)
prob_tree = reduce(lambda x, y: x+y,
map(invgamma_tree, params_tree))
return prob_tree
def log_prior_lambda(self, params_opt, node_name):
""" Normal """
params_node = self.get_node_params(params_opt, node_name)
ms_theta = self.get_matrices(params_node)
prob_lambda = 0
for pos in self.param_pos:
if pos.mx_type != 'Lambda' or pos.node_name != node_name:
continue
prob_lambda += norm.logpdf(params_opt[pos.id_opt],
self.p_lambda_mean,
self.p_lambda_cov * ms_theta[pos.id_mod,
pos.id_mod])
return prob_lambda
def log_prior_branch(self, params_opt):
""" Uniform """
return 0 # Log(1) = 0
def prior_params_psi(self):
"""
:return:
"""
# for Psi matrix
# Mean value of all Psi matrices
m_psi = reduce(lambda x, y: x+y,
[self.get_matrices(params, 'Psi')
for _, params in self.param_leaf.items()])
m_psi = m_psi / len(self.param_leaf)
# Dimension of psi matrix
psi_dim = m_psi.shape[0]
# Total number of all samples is a degree of freedom
p_psi_df = sum([p.shape[0] for _, p in self.m_profiles.items()])
p_psi_cov = m_psi * (p_psi_df - psi_dim - 1)
return p_psi_df, p_psi_cov
def prior_params_coefs(self, mx_type):
"""
Parameters of the prior distribution of params if Beta of Lambda
:return: mean and variance of Parameters
"""
coef_init = []
for pos in self.param_pos:
for _, param in self.param_leaf.items():
if pos.node_name != 'Tree' and pos.mx_type == mx_type:
coef_init += [param[pos.id_mod]]
if not coef_init:
coef_init = 0
coef_mean = np.mean(coef_init)
coef_var = np.var(coef_init) + 1
return coef_mean, coef_var
def prior_params_theta(self):
"""
:return:
"""
theta_init = []
for pos in self.param_pos:
for _, param in self.param_leaf.items():
if pos.node_name != 'Tree' and pos.mx_type == 'Theta':
theta_init += [param[pos.id_mod]]
if not theta_init:
theta_init = 0
# Total number of all samples is a degree of freedom
df = sum([p.shape[0] for _, p in self.m_profiles.items()])
p_theta_alpha = df/2
p_theta_beta = np.median(theta_init) * (p_theta_alpha - 1)
return p_theta_alpha, p_theta_beta
def prior_params_tree(self):
"""
Parameters of a prior distribution of phylogenetic Wiener process
Parameter Sigma of a Wiener process is prior distributed by inv-gamma
:return:
"""
id = {name:i for i, name in enumerate(list(self.tree.keys()))}
n_nodes = len(id)
dist_mx = np.zeros((n_nodes, n_nodes))
for node1, edges in self.tree.items():
for node2, dist in edges.dist:
dist_mx[id[node1], id[node2]] = dist
dist_mx[id[node2], id[node1]] = dist
# while np.count_nonzero(dist_mx) < (n_nodes ** 2 - n_nodes):
for _ in range(20):
for i, j in combinations(range(n_nodes), 2):
if dist_mx[i,j] > 0:
continue
row_i = dist_mx[i]
row_j = dist_mx[j]
value = (row_i + row_j) * (row_i > 0) * (row_j > 0)
dist_mx[i, j] = dist_mx[j, i] = - max(np.unique(value))
dist_mx = np.abs(dist_mx)
evolve_rate = []
for node1, node2 in combinations(self.m_cov.keys(), 2):
mx_cov_dist = np.abs(self.m_cov[node1] - self.m_cov[node2])
elements = mx_cov_dist[np.triu_indices(len(mx_cov_dist))]
norm_elements = elements / dist_mx[id[node2], id[node1]]
evolve_rate += list(norm_elements)
df = np.mean([p.shape[0] for _, p in self.m_profiles.items()])
p_theta_alpha = df/2
# p_theta_alpha = 4
p_theta_beta = np.percentile(evolve_rate, 75) * (p_theta_alpha - 1)
# print(p_theta_alpha, p_theta_beta)
return p_theta_alpha, p_theta_beta
def constraint_theta(self, params_opt, node_name):
params_node = self.get_node_params(params_opt, node_name)
ms_theta = self.get_matrices(params_node, 'Theta')
return sum(ms_theta.diagonal() >= 0) - ms_theta.shape[0]
def constraint_psi(self, params_opt, node_name):
params_node = self.get_node_params(params_opt, node_name)
ms_psi = self.get_matrices(params_node, 'Psi')
# return np.linalg.det(ms['Psi']) - 1e-6
return sum(np.linalg.eig(ms_psi)[0] > 0) - ms_psi.shape[0]
def constraint_sigma(self, params_opt, node_name):
params_node = self.get_node_params(params_opt, node_name)
m_sigma = self.calculate_sigma(params_node)
# return np.linalg.det(m_sigma) - 1e-6
return sum(np.linalg.eig(m_sigma)[0] > 0) - m_sigma.shape[0]
def constraint_cov(self, params_opt, node_name):
params_node = self.get_node_params(params_opt, node_name)
m_cov = self.get_matrices(params_node, 'Cov')
# return np.linalg.det(m_sigma) - 1e-6
return sum(np.linalg.eig(m_cov)[0] > 0) - m_cov.shape[0]
def constraint_tree(self, params_opt, node_name):
params_tree = [params_opt[p.id_opt] > 0 for p in self.param_pos
if p.node_name == node_name]
return sum(params_tree) - len(params_tree)
def calculate_sigma(self, params):
"""
Sigma matrix calculated from the model
"""
ms = self.get_matrices(params)
m_beta = ms['Beta']
m_lambda = ms['Lambda']
m_psi = ms['Psi']
m_theta = ms['Theta']
m_c = np.linalg.pinv(np.identity(m_beta.shape[0]) - m_beta)
return m_lambda @ m_c @ m_psi @ m_c.T @ m_lambda.T + m_theta
def constraint_branch(self, params_opt, *args):
param_branch = [params_opt[p.id_opt] for p in \
self.param_pos if
p.node_name == 'Branch']
if (0 <= param_branch[0] <= self.b_length):
return 0
else:
return -1