| Title: | Selection Models for Amino Acid and/or Codon Evolution |
|---|---|
| Description: | Sets up and executes a SelAC model (Selection on Amino acids and codons) for testing the presence of selection in amino acid or codon among a set of genes on a fixed phylogeny. Beaulieu et al (2019) <doi:10.1093/molbev/msy222>. |
| Authors: | Jeremy Beaulieu [aut, cre], JJ Chai [aut], Mike Gilchrist [aut], Cedric Landerer [aut], Graham Derryberry [aut], Brian O'Meara [aut] |
| Maintainer: | Jeremy Beaulieu <[email protected]> |
| License: | GPL |
| Version: | 1.7.5 |
| Built: | 2024-11-19 03:09:58 UTC |
| Source: | https://github.com/bomeara/selac |
Performs model adequacy test using multiple cores
GetAdequateManyReps(nreps, n.cores, model.to.reconstruct.under = "selac", model.to.simulate.under = "gtr", selac.obj.to.reconstruct, selac.obj.to.simulate, aa.optim.input = NULL, fasta.rows.to.keep = NULL, taxon.to.drop = 2, partition.number = 17, numcode = 1, for.gtr.only = NULL)GetAdequateManyReps(nreps, n.cores, model.to.reconstruct.under = "selac", model.to.simulate.under = "gtr", selac.obj.to.reconstruct, selac.obj.to.simulate, aa.optim.input = NULL, fasta.rows.to.keep = NULL, taxon.to.drop = 2, partition.number = 17, numcode = 1, for.gtr.only = NULL)
nreps |
Specifies the number of repeated model adequact simulations. |
n.cores |
Specifies the number of cores you want to use. |
model.to.reconstruct.under |
Specifies the model that the internal nodes are to be reconstructed under assuming a single tip is pruned from the tree. |
model.to.simulate.under |
Specifies the model that the simulation will be conducted along the pruned tip. |
selac.obj.to.reconstruct |
The selac output object that contains the model parameters to be used in the reconstruction. |
selac.obj.to.simulate |
The selac output object that contains the model parameters to be used in the simulation. |
aa.optim.input |
A list of optimal amino acids with each list element designating a character vector for each gene. The optimal amino acids be the MLE from a selac run (default) or a list of user defined optimal A.A. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
taxon.to.drop |
Specifies the tip based on the number in the phy object to be removed and simulated. |
partition.number |
Specifies the partition number to conduct the model adequacy test. |
numcode |
The ncbi genetic code number for translation. By default the standard (numcode=1) genetic code is used. |
for.gtr.only |
A selac object that can be used as the reference optimal AA for when the adequacy of a GTR+G model is tested only. |
Performs a parallelized analysis of the model adequacy test. The test prunes out a user-specified taxon from the tree, performs site data reconstruction for all nodes in the tree under a user-specified model, then simulates the expected data of the pruned taxon according to a user-specified model along uniformly sampled points along the branch. The functionality of the reconstructed sequence is also calculated along the way to see how functionality changes as the simulation reaches the end of the known branch length. The output is a list with elements equally the number of repititions. Each element contains the functionality of the simulated points along equally spaced sampling points along the known branch length (i.e., edge.length * seq(0, 1, by=0.05))
Performs a single model adequacy simulation
GetAdequateSelac(model.to.reconstruct.under, model.to.simulate.under, selac.obj.to.reconstruct, selac.obj.to.simulate, aa.optim.input = NULL, fasta.rows.to.keep = NULL, taxon.to.drop = 4, partition.number = 55, numcode = 1, for.gtr.only = NULL)GetAdequateSelac(model.to.reconstruct.under, model.to.simulate.under, selac.obj.to.reconstruct, selac.obj.to.simulate, aa.optim.input = NULL, fasta.rows.to.keep = NULL, taxon.to.drop = 4, partition.number = 55, numcode = 1, for.gtr.only = NULL)
model.to.reconstruct.under |
Specifies the model that the internal nodes are to be reconstructed under assuming a single tip is pruned from the tree. |
model.to.simulate.under |
Specifies the model that the simulation will be conducted along the pruned tip. |
selac.obj.to.reconstruct |
The selac output object that contains the model parameters to be used in the reconstruction. |
selac.obj.to.simulate |
The selac output object that contains the model parameters to be used in the simulation. |
aa.optim.input |
A list of optimal amino acids with each list element designating a character vector for each gene. The optimal amino acids be the MLE from a selac run (default) or a list of user defined optimal A.A. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
taxon.to.drop |
Specifies the tip based on the number in the phy object to be removed and simulated. |
partition.number |
Specifies the partition number to conduct the model adequacy test. |
numcode |
The ncbi genetic code number for translation. By default the standard (numcode=1) genetic code is used. |
for.gtr.only |
A selac object that can be used as the reference optimal AA for when the adequacy of a GTR+G model is tested only. |
Performs a single model adequacy simulation. The test prunes out a user-specified taxon from the tree, performs site data reconstruction for all nodes in the tree under a user-specified model, then simulates the expected data of the pruned taxon according to a user-specified model along uniformly sampled points along the branch. The functionality of the reconstructed sequence is also calculated along the way to see how functionality changes as the simulation reaches the end of the known branch length. The output is a vector with elements containing the functionality of the simulated points along equally spaced sampling points along the known branch length (i.e., edge.length * seq(0, 1, by=0.05))
Calculates the functionality of a single gene
GetFunctionality(gene.length, aa.data, optimal.aa, alpha, beta, gamma, gp = NULL, aa.properties = NULL)GetFunctionality(gene.length, aa.data, optimal.aa, alpha, beta, gamma, gp = NULL, aa.properties = NULL)
gene.length |
Indicates the length of the gene used to calculate functionality. |
aa.data |
A matrix of amino acids |
optimal.aa |
A vector of inferred optimal amino acids. |
alpha |
The inferred Grantham composition paramter |
beta |
The inferred Grantham polarity parameter |
gamma |
The inferred Grantham molecular volume parameter |
gp |
A vector of gamma rates for calculating among site hetergeneity in functionality. |
aa.properties |
User-supplied amino acid distance properties. By default we assume Grantham (1974) properties. |
The purpose of this function is to provide the functionality of a gene based on the inferred parameters from SelAC. The functionality is often used to scale phi.
Calculates the marginal probability of each codon at all sites across all genes
GetMarginalAllGenes(selac.obj, aa.optim.input = NULL, fasta.rows.to.keep = NULL, taxon.to.drop, partition.number = NULL)GetMarginalAllGenes(selac.obj, aa.optim.input = NULL, fasta.rows.to.keep = NULL, taxon.to.drop, partition.number = NULL)
selac.obj |
An object of class SELAC. |
aa.optim.input |
A list of optimal amino acids with each list element designating a character vector for each gene. The optimal amino acids be the MLE from a selac run (default) or a list of user defined optimal A.A. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
taxon.to.drop |
A single taxon (defined by number in phy object) to be removed from the reconstruction. |
partition.number |
If only a single gene is desired to be reconstructed, the input is the partition number in the selac object. |
Provides marginal probabilities for all nodes across all genes. The function is fairly simple to use as it only requires as input the selac output object and the working directory that the original analysis took place.
Provides the order of the partitions after the data is read into SELAC.
GetPartitionOrder(codon.data.path)GetPartitionOrder(codon.data.path)
codon.data.path |
Provides the path to the directory containing the gene specific fasta files of coding data. Must have a ".fasta" line ending. |
Provides the order of the partitions when the data is read into SELAC. This function is mainly useful for when users want to supply their own optimal amino acid list into SELAC.
Provides likelihood information and best rates across sites and across genes under SELAC+gamma
GetSelacPhiCat(selac.obj, codon.data.path, aa.optim.input = NULL, fasta.rows.to.keep = NULL, n.cores.by.gene.by.site = 1)GetSelacPhiCat(selac.obj, codon.data.path, aa.optim.input = NULL, fasta.rows.to.keep = NULL, n.cores.by.gene.by.site = 1)
selac.obj |
An object of class SELAC. |
codon.data.path |
Provides the path to the directory containing the gene specific fasta files of coding data. |
aa.optim.input |
A list of optimal amino acids with each list element designating a character vector for each gene. The optimal amino acids be the MLE from a selac run (default) or a list of user defined optimal A.A. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
n.cores.by.gene.by.site |
The number of cores to decidate to parallelize analyses by site WITHIN a gene. Note n.cores.by.gene*n.cores.by.gene.by.site is the total number of cores dedicated to the analysis. |
The purpose of this function is to determine which rate category best fits each site across genes. The output is a list object, with each list entry designating the optimal rate category across sites for that gene.
Calculates the likelihoods across sites and across genes under SELAC
GetSelacSiteLikelihoods(selac.obj, codon.data.path, aa.optim.input = NULL, fasta.rows.to.keep = NULL)GetSelacSiteLikelihoods(selac.obj, codon.data.path, aa.optim.input = NULL, fasta.rows.to.keep = NULL)
selac.obj |
An object of class SELAC. |
codon.data.path |
Provides the path to the directory containing the gene specific fasta files of coding data. |
aa.optim.input |
A list of optimal amino acids with each list element designating a character vector for each gene. The optimal amino acids be the MLE from a selac run (default) or a list of user defined optimal A.A. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
The purpose of this function is to provide the site likelihoods across genes. It is also flexible in that it allows different hypotheses about optimal acids across genes and/or site. The output is a list object, with each list entry designating 1) the tot.likelihood for that gene, and 2) the site likelihoods for that gene.
Simulates nucleotide data based on parameters under the GTR+G model
NucSimulator(phy, pars, nsites, nuc.model, base.freqs, include.gamma = TRUE, gamma.type = "median", ncats = 4, start.vals_array = NULL, user.rate.cats = NULL, user.rates = NULL)NucSimulator(phy, pars, nsites, nuc.model, base.freqs, include.gamma = TRUE, gamma.type = "median", ncats = 4, start.vals_array = NULL, user.rate.cats = NULL, user.rates = NULL)
phy |
The phylogenetic tree with branch lengths. |
pars |
A vector of parameters used for the simulation. They are ordered as follows: gamma shape and the rates for the nucleotide model. |
nsites |
The number of sites to simulate. |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
base.freqs |
The base frequencies for A C G T (in that order). |
include.gamma |
Boolean on whether to use a gamma model |
gamma.type |
How the gamma bins are used |
ncats |
The number of discrete gamma categories. |
start.vals_array |
A vector of nucleotides to be used as the starting nucleotide for each site in the simulation. |
user.rate.cats |
The user supplied gamma categories to use instead of choosing at random. |
user.rates |
The user supplied rates to use instead of choosing categories at random. |
Simulates a nucleotide matrix using parameters under the GTR+G model. Note that the output can be written to a fasta file using the write.dna() function in the ape package.
Function to plot a distribution of frequencies of codons given a 3d array of equilibrium frequency matrices
PlotEquilbriumCodonDistribution(eq.freq.matrices, values, palette = "Set1", lwd = 2, ...)PlotEquilbriumCodonDistribution(eq.freq.matrices, values, palette = "Set1", lwd = 2, ...)
eq.freq.matrices |
A 3d array of eq.freq.matrix returned from ComputeEquilibriumFrequencies |
values |
The vector of labels for each matrix (i.e., different Phi values) |
palette |
Color palette to use from RColorBrewer |
lwd |
Line width |
... |
Other paramters to pass to plot() |
Function to plot a distribution of fitnesses based on codon equilibrium freqs
PlotExpectedFitness(codon.fitnesses.matrices, codon.eq.matrices, values, optimal.aa = NULL, palette = "Set1", lwd = 2, include.stop.codon = FALSE, type = "histogram", fitness = TRUE, numcode = 1, ...)PlotExpectedFitness(codon.fitnesses.matrices, codon.eq.matrices, values, optimal.aa = NULL, palette = "Set1", lwd = 2, include.stop.codon = FALSE, type = "histogram", fitness = TRUE, numcode = 1, ...)
codon.fitnesses.matrices |
A 3d array of aa.fitness.matrix returned from ComputeEquilibriumAAFitness (first element in return) |
codon.eq.matrices |
A 3d array of codon equilibrium frequencies |
values |
The vector of labels for each matrix (i.e., different Phi values) |
optimal.aa |
Single letter code for the optimal aa. If NULL, integrates across aa. |
palette |
Color palette to use from RColorBrewer |
lwd |
Line width |
include.stop.codon |
Include stop codons |
type |
If "histogram", do a histogram plot; if "density", do a density plot |
fitness |
If TRUE, plot W; if FALSE, plot S (= 1 - W) |
numcode |
The genetic code |
... |
Other paramters to pass to plot() |
Function to plot info by site in a gene
PlotGeneSiteInfo(all.info, aa.properties = NULL, mean.width = 10)PlotGeneSiteInfo(all.info, aa.properties = NULL, mean.width = 10)
all.info |
The output of GetGeneSiteInfo |
aa.properties |
The aa.properties you want to use; if NULL, uses Grantham |
mean.width |
Sliding window width |
Plot fitness of mutations, weighted by frequency of those mutations
PlotMutationFitnessSpectra(mutation.fitness.object.list, values, optimal.aa = NULL, palette = "Set1", lwd = 2, ...)PlotMutationFitnessSpectra(mutation.fitness.object.list, values, optimal.aa = NULL, palette = "Set1", lwd = 2, ...)
mutation.fitness.object.list |
List that contains multiple objects from ComputeMutationFitnesses() calls |
values |
The vector of labels for each matrix (i.e., different Phi values) |
optimal.aa |
Single letter code for the optimal aa. If NULL, integrates across aa. |
palette |
Color palette to use from RColorBrewer |
lwd |
Line width |
... |
other arguments to pass to plot() |
Function to plot a distribution of fitnesses W or selection coefficients S for a given optimal aa and other terms.
PlotPerAAFitness(aa.fitness.matrices, values, optimal.aa = NULL, palette = "Set1", lwd = 2, include.stop.codon = FALSE, type = "histogram", fitness = TRUE, scale.x.axis.by.Ne = FALSE, legend.title = NULL, Ne = 10^6, ...)PlotPerAAFitness(aa.fitness.matrices, values, optimal.aa = NULL, palette = "Set1", lwd = 2, include.stop.codon = FALSE, type = "histogram", fitness = TRUE, scale.x.axis.by.Ne = FALSE, legend.title = NULL, Ne = 10^6, ...)
aa.fitness.matrices |
A 3d array of aa.fitness.matrix returned from ComputeEquilibriumAAFitness (first element in return) |
values |
The vector of labels for each matrix (i.e., different Phi values) |
optimal.aa |
Single letter code for the optimal aa. If NULL, integrates across aa. |
palette |
Color palette to use from RColorBrewer |
lwd |
Line width |
include.stop.codon |
Include stop codons |
type |
If "histogram", do a histogram plot; if "density", do a density plot |
fitness |
If TRUE, plot fitness W; if FALSE, plot selection coefficient S (= W- 1) |
scale.x.axis.by.Ne |
if TRUE, x axis is transformed from S to S*Ne; if FALSE no scaling is done |
legend.title |
Sets the title of the figure legend. |
Ne |
used to scale x axis when scale.x.axis.by.Ne is TRUE |
... |
Other paramters to pass to plot() |
Efficient optimization of model parameters under a HMM SELAC model
SelacHMMOptimize(codon.data.path, n.partitions = NULL, phy, data.type = "codon", codon.model = "selac", edge.length = "optimize", edge.linked = TRUE, nuc.model = "GTR", estimate.aa.importance = FALSE, include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, numcode = 1, diploid = TRUE, k.levels = 0, aa.properties = NULL, verbose = FALSE, n.cores.by.gene = 1, n.cores.by.gene.by.site = 1, max.tol = 0.001, max.tol.edges = 0.001, max.evals = 1e+06, max.restarts = 3, user.optimal.aa = NULL, fasta.rows.to.keep = NULL, recalculate.starting.brlen = TRUE, output.by.restart = TRUE, output.restart.filename = "restartResult", user.supplied.starting.param.vals = NULL, tol.step = 1, optimizer.algorithm = "NLOPT_LN_SBPLX", max.iterations = 6)SelacHMMOptimize(codon.data.path, n.partitions = NULL, phy, data.type = "codon", codon.model = "selac", edge.length = "optimize", edge.linked = TRUE, nuc.model = "GTR", estimate.aa.importance = FALSE, include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, numcode = 1, diploid = TRUE, k.levels = 0, aa.properties = NULL, verbose = FALSE, n.cores.by.gene = 1, n.cores.by.gene.by.site = 1, max.tol = 0.001, max.tol.edges = 0.001, max.evals = 1e+06, max.restarts = 3, user.optimal.aa = NULL, fasta.rows.to.keep = NULL, recalculate.starting.brlen = TRUE, output.by.restart = TRUE, output.restart.filename = "restartResult", user.supplied.starting.param.vals = NULL, tol.step = 1, optimizer.algorithm = "NLOPT_LN_SBPLX", max.iterations = 6)
codon.data.path |
Provides the path to the directory containing the gene specific fasta files of coding data. Must have a ".fasta" line ending. |
n.partitions |
The number of partitions to analyze. The order is based on the Unix order of the fasta files in the directory. |
phy |
The phylogenetic tree to optimize the model parameters. |
data.type |
The data type being tested. Options are "codon" or "nucleotide". |
codon.model |
The type of codon model to use. There are four options: "none", "GY94", "FMutSel0", "selac". |
edge.length |
Indicates whether or not edge lengths should be optimized. By default it is set to "optimize", other option is "fixed", which user-supplied branch lengths. |
edge.linked |
A logical indicating whether or not edge lengths should be optimized separately for each gene. By default, a single set of each lengths is optimized for all genes. |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
estimate.aa.importance |
Indicates whether gene specific importance of distance parameter is to be estimate. |
include.gamma |
A logical indicating whether or not to include a discrete gamma model. |
gamma.type |
Indicates what type of gamma distribution to use. Options are "quadrature" after the Laguerre quadrature approach of Felsenstein 2001 or median approach of Yang 1994. |
ncats |
The number of discrete categories. |
numcode |
The ncbi genetic code number for translation. By default the standard (numcode=1) genetic code is used. |
diploid |
A logical indicating whether or not the organism is diploid or not. |
k.levels |
Provides how many levels in the polynomial. By default we assume a single level (i.e., linear). |
aa.properties |
User-supplied amino acid distance properties. By default we assume Grantham (1974) properties. |
verbose |
Logical indicating whether each iteration be printed to the screen. |
n.cores.by.gene |
The number of cores to dedicate to parallelize analyses across gene. |
n.cores.by.gene.by.site |
The number of cores to decidate to parallelize analyses by site WITHIN a gene. Note n.cores.by.gene*n.cores.by.gene.by.site is the total number of cores dedicated to the analysis. |
max.tol |
Supplies the relative optimization tolerance. |
max.tol.edges |
Supplies the relative optimization tolerance for branch lengths only. Default is that is the same as the max.tol. |
max.evals |
Supplies the max number of iterations tried during optimization. |
max.restarts |
Supplies the number of random restarts. |
user.optimal.aa |
If optimal.aa is set to "user", this option allows for the user-input optimal amino acids. Must be a list. To get the proper order of the partitions see "GetPartitionOrder" documentation. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
recalculate.starting.brlen |
Whether to use given branch lengths in the starting tree or recalculate them. |
output.by.restart |
Logical indicating whether or not each restart is saved to a file. Default is TRUE. |
output.restart.filename |
Designates the file name for each random restart. |
user.supplied.starting.param.vals |
Designates user-supplied starting values for C.q.phi.Ne, Grantham alpha, and Grantham beta. Default is NULL. |
tol.step |
If > 1, makes for coarser tolerance at earlier iterations of the optimizer |
optimizer.algorithm |
The optimizer used by nloptr. |
max.iterations |
Sets the number of cycles to optimize the different parts of the model. |
optimal.aa |
Indicates what type of optimal.aa should be used. There are four options: "none", "majrule", "optimize", or "user". |
A hidden Markov model which no longers optimizes the optimal amino acids, but instead allows for the optimal sequence to vary along branches, clades, taxa, etc. Like the original function, we optimize parameters across each gene separately while keeping the shared parameters, alpha, beta, edge lengths, and nucleotide substitution parameters constant across genes. We then optimize alpha, beta, gtr, and the edge lengths while keeping the rest of the parameters for each gene fixed. This approach is potentially more efficient than simply optimizing all parameters simultaneously, especially if fitting models across 100's of genes.
Simulates nucleotide data based on parameters under the SELAC model
SelacHMMSimulator(phy, pars, nsites, codon.freq.by.aa = NULL, codon.freq.by.gene = NULL, numcode = 1, aa.properties = NULL, nuc.model, include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, k.levels = 0, diploid = TRUE, site.cats.vector = NULL)SelacHMMSimulator(phy, pars, nsites, codon.freq.by.aa = NULL, codon.freq.by.gene = NULL, numcode = 1, aa.properties = NULL, nuc.model, include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, k.levels = 0, diploid = TRUE, site.cats.vector = NULL)
phy |
The phylogenetic tree with branch lengths. |
pars |
A vector of parameters used for the simulation. They are ordered as follows: C.q.phi, alpha, beta, Ne, base.freqs for A C G, and the rates for the nucleotide model the very last parameter is always the switching rate of the optimal AA. |
nsites |
Length of the alignment to be simulated |
codon.freq.by.aa |
A matrix of codon frequencies for each possible optimal amino acid. Rows are aa (including stop codon), cols are codons. |
codon.freq.by.gene |
A matrix of codon frequencies for each gene. |
numcode |
The ncbi genetic code number for translation. By default the standard (numcode=1) genetic code is used. |
aa.properties |
User-supplied amino acid distance properties. By default we assume Grantham (1974) properties. |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
include.gamma |
A logical indicating whether or not to include a discrete gamma model. |
gamma.type |
Indicates what type of gamma distribution to use. Options are "quadrature" after the Laguerre quadrature approach of Felsenstein 2001 or median approach of Yang 1994. |
ncats |
The number of discrete categories. |
k.levels |
Provides how many levels in the polynomial. By default we assume a single level (i.e., linear). |
diploid |
A logical indicating whether or not the organism is diploid or not. |
site.cats.vector |
A vector designating the rate category for phi when include.gamma=TRUE. |
Simulates a nucleotide matrix using parameters under the SELAC model.
Note that the output can be written to a fasta file using the write.dna() function in the ape package.
Efficient optimization of model parameters under the SELAC model
SelacOptimize(codon.data.path, n.partitions = NULL, phy, data.type = "codon", codon.model = "selac", edge.length = "optimize", edge.linked = TRUE, optimal.aa = "optimize", nuc.model = "GTR", include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, numcode = 1, diploid = TRUE, k.levels = 0, aa.properties = NULL, verbose = FALSE, n.cores.by.gene = 1, n.cores.by.gene.by.site = 1, max.tol = 0.001, max.tol.edges = 0.001, max.evals = 1e+06, max.restarts = 3, user.optimal.aa = NULL, fasta.rows.to.keep = NULL, recalculate.starting.brlen = TRUE, output.by.restart = TRUE, output.restart.filename = "restartResult", user.supplied.starting.param.vals = NULL, tol.step = 1, optimizer.algorithm = "NLOPT_LN_SBPLX", start.from.mle = FALSE, mle.matrix = NULL, partition.order = NULL, max.iterations = 6, dt.threads = 1)SelacOptimize(codon.data.path, n.partitions = NULL, phy, data.type = "codon", codon.model = "selac", edge.length = "optimize", edge.linked = TRUE, optimal.aa = "optimize", nuc.model = "GTR", include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, numcode = 1, diploid = TRUE, k.levels = 0, aa.properties = NULL, verbose = FALSE, n.cores.by.gene = 1, n.cores.by.gene.by.site = 1, max.tol = 0.001, max.tol.edges = 0.001, max.evals = 1e+06, max.restarts = 3, user.optimal.aa = NULL, fasta.rows.to.keep = NULL, recalculate.starting.brlen = TRUE, output.by.restart = TRUE, output.restart.filename = "restartResult", user.supplied.starting.param.vals = NULL, tol.step = 1, optimizer.algorithm = "NLOPT_LN_SBPLX", start.from.mle = FALSE, mle.matrix = NULL, partition.order = NULL, max.iterations = 6, dt.threads = 1)
codon.data.path |
Provides the path to the directory containing the gene specific fasta files of coding data. Must have a ".fasta" line ending. |
n.partitions |
The number of partitions to analyze. The order is based on the Unix order of the fasta files in the directory. |
phy |
The phylogenetic tree to optimize the model parameters. |
data.type |
The data type being tested. Options are "codon" or "nucleotide". |
codon.model |
The type of codon model to use. There are four options: "none", "GY94", "YN98", "FMutSel0", "FMutSel", "selac". |
edge.length |
Indicates whether or not edge lengths should be optimized. By default it is set to "optimize", other option is "fixed", which is the user-supplied branch lengths. |
edge.linked |
A logical indicating whether or not edge lengths should be optimized separately for each gene. By default, a single set of each lengths is optimized for all genes. |
optimal.aa |
Indicates what type of optimal.aa should be used. There are five options: "none", "majrule", "averaged, "optimize", or "user". |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
include.gamma |
A logical indicating whether or not to include a discrete gamma model. |
gamma.type |
Indicates what type of gamma distribution to use. Options are "quadrature" after the Laguerre quadrature approach of Felsenstein 2001 or median approach of Yang 1994 or "lognormal" after a lognormal quadrature approach. |
ncats |
The number of discrete categories. |
numcode |
The ncbi genetic code number for translation. By default the standard (numcode=1) genetic code is used. |
diploid |
A logical indicating whether or not the organism is diploid or not. |
k.levels |
Provides how many levels in the polynomial. By default we assume a single level (i.e., linear). |
aa.properties |
User-supplied amino acid distance properties. By default we assume Grantham (1974) properties. |
verbose |
Logical indicating whether each iteration be printed to the screen. |
n.cores.by.gene |
The number of cores to dedicate to parallelize analyses across gene. |
n.cores.by.gene.by.site |
The number of cores to decidate to parallelize analyses by site WITHIN a gene. Note n.cores.by.gene*n.cores.by.gene.by.site is the total number of cores dedicated to the analysis. |
max.tol |
Supplies the relative optimization tolerance. |
max.tol.edges |
Supplies the relative optimization tolerance for branch lengths only. Default is that is the same as the max.tol. |
max.evals |
Supplies the max number of iterations tried during optimization. |
max.restarts |
Supplies the number of random restarts. |
user.optimal.aa |
If optimal.aa is set to "user", this option allows for the user-input optimal amino acids. Must be a list. To get the proper order of the partitions see "GetPartitionOrder" documentation. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
recalculate.starting.brlen |
Whether to use given branch lengths in the starting tree or recalculate them. |
output.by.restart |
Logical indicating whether or not each restart is saved to a file. Default is TRUE. |
output.restart.filename |
Designates the file name for each random restart. |
user.supplied.starting.param.vals |
Designates user-supplied starting values for C.q.phi.Ne, Grantham alpha, and Grantham beta. Default is NULL. |
tol.step |
If > 1, makes for coarser tolerance at earlier iterations of the optimizer |
optimizer.algorithm |
The optimizer used by nloptr. |
start.from.mle |
If TRUE, will start optimization from the MLE. Default is FALSE. |
mle.matrix |
The user-supplied matrix of parameter values for when start.from.mle is set to TRUE. |
partition.order |
Allows for a specialized order of the partitions to be gathered from the working directory. |
max.iterations |
Sets the number of cycles to optimize the different parts of the model. |
dt.threads |
Indicates how many available threads to allow data.table to use. Default is zero. |
Here we optimize parameters across each gene separately while keeping the shared parameters, alpha, beta, edge lengths, and nucleotide substitution parameters constant across genes. We then optimize alpha, beta, gtr, and the edge lengths while keeping the rest of the parameters for each gene fixed. This approach is potentially more efficient than simply optimizing all parameters simultaneously, especially if fitting models across 100's of genes.
## Not run: phy <- ape::read.tree(file=system.file("extdata", "rokasYeast.tre", package="selac")) result <- SelacOptimize(codon.data.path = paste0(find.package("selac"), '/extdata/'), n.partitions=1, phy=phy, max.evals=10) print(result) ## End(Not run)## Not run: phy <- ape::read.tree(file=system.file("extdata", "rokasYeast.tre", package="selac")) result <- SelacOptimize(codon.data.path = paste0(find.package("selac"), '/extdata/'), n.partitions=1, phy=phy, max.evals=10) print(result) ## End(Not run)
Simulates nucleotide data based on parameters under the SELAC model
SelacSimulator(phy, pars, aa.optim_array, codon.freq.by.aa = NULL, codon.freq.by.gene = NULL, numcode = 1, aa.properties = NULL, nuc.model, include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, k.levels = 0, diploid = TRUE, site.cats.vector = NULL)SelacSimulator(phy, pars, aa.optim_array, codon.freq.by.aa = NULL, codon.freq.by.gene = NULL, numcode = 1, aa.properties = NULL, nuc.model, include.gamma = FALSE, gamma.type = "quadrature", ncats = 4, k.levels = 0, diploid = TRUE, site.cats.vector = NULL)
phy |
The phylogenetic tree with branch lengths. |
pars |
A vector of parameters used for the simulation. They are ordered as follows: C.q.phi, alpha, beta, Ne, base.freqs for A C G, and the rates for the nucleotide model. |
aa.optim_array |
A vector of optimal amino acids for each site to be simulated. |
codon.freq.by.aa |
A matrix of codon frequencies for each possible optimal amino acid. Rows are aa (including stop codon), cols are codons. |
codon.freq.by.gene |
A matrix of codon frequencies for each gene. |
numcode |
The ncbi genetic code number for translation. By default the standard (numcode=1) genetic code is used. |
aa.properties |
User-supplied amino acid distance properties. By default we assume Grantham (1974) properties. |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
include.gamma |
A logical indicating whether or not to include a discrete gamma model. |
gamma.type |
Indicates what type of gamma distribution to use. Options are "quadrature" after the Laguerre quadrature approach of Felsenstein 2001 or median approach of Yang 1994. |
ncats |
The number of discrete categories. |
k.levels |
Provides how many levels in the polynomial. By default we assume a single level (i.e., linear). |
diploid |
A logical indicating whether or not the organism is diploid or not. |
site.cats.vector |
A vector designating the rate category for phi when include.gamma=TRUE. |
Simulates a nucleotide matrix using parameters under the SELAC model. Note that the output can be written to a fasta file using the write.dna() function in the ape package.
Simulates nucleotide data based on parameters under the SELAC model but assumes either Phi or Ne evolves along the tree.
SelacSimulatorEvolvingRates(phy, pars, aa.optim_array, root.codon.frequencies, numcode = 1, aa.properties = NULL, nuc.model, k.levels = 0, diploid = TRUE, pars.to.evolve = "phi", evolve.type = "BM", evolve.pars = c(1, 0), Ne.vals.evolved = NULL)SelacSimulatorEvolvingRates(phy, pars, aa.optim_array, root.codon.frequencies, numcode = 1, aa.properties = NULL, nuc.model, k.levels = 0, diploid = TRUE, pars.to.evolve = "phi", evolve.type = "BM", evolve.pars = c(1, 0), Ne.vals.evolved = NULL)
phy |
The phylogenetic tree with branch lengths. |
pars |
A vector of parameters used for the simulation. They are ordered as follows: C.q.phi, alpha, beta, and Ne. |
aa.optim_array |
A vector of optimal amino acids for each site to be simulated. |
root.codon.frequencies |
A vector of codon frequencies for each possible optimal amino acid. Thus, the vector is of length 64x64. |
numcode |
The The ncbi genetic code number for translation. By default the standard (numcode=1) genetic code is used. |
aa.properties |
User-supplied amino acid distance properties. By default we assume Grantham (1974) properties. |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
k.levels |
Provides how many levels in the polynomial. By default we assume a single level (i.e., linear). |
diploid |
A logical indicating whether or not the organism is diploid or not. |
pars.to.evolve |
Indicates which parameters to assume evolve along the tree. Only two options: "phi" or "Ne". |
evolve.type |
The process by which the focal parameter evovles. There are two options: Brownian motion ("BM") or Ornstein-Uhlenbeck ("OU"). |
evolve.pars |
The process parameters used to simulate focal parameter evolution. Under "BM", the order is root.state, rate; under "OU", the order is alpha, sigma.sq, and the mean. |
Ne.vals.evolved |
Under selac we assume a global Ne for all genes. Thus, when the focal parameter to evolve is "Ne", then a user specified vector of simulated Ne values are provided here. |
Simulates a nucleotide matrix using parameters under the SELAC model, but allows either Phi or Ne to evolve along the tree. Note that the output can be written to a fasta file using the write.dna() function in the ape package.
Optimizes model parameters under the HMM SELON model
SelonHMMOptimize(nuc.data.path, n.partitions = NULL, phy, edge.length = "optimize", edge.linked = TRUE, nuc.model = "GTR", global.nucleotide.model = TRUE, diploid = TRUE, verbose = FALSE, n.cores = 1, max.tol = .Machine$double.eps^0.5, max.evals = 1e+06, cycle.stage = 12, max.restarts = 10, output.by.restart = TRUE, output.restart.filename = "restartResult", fasta.rows.to.keep = NULL)SelonHMMOptimize(nuc.data.path, n.partitions = NULL, phy, edge.length = "optimize", edge.linked = TRUE, nuc.model = "GTR", global.nucleotide.model = TRUE, diploid = TRUE, verbose = FALSE, n.cores = 1, max.tol = .Machine$double.eps^0.5, max.evals = 1e+06, cycle.stage = 12, max.restarts = 10, output.by.restart = TRUE, output.restart.filename = "restartResult", fasta.rows.to.keep = NULL)
nuc.data.path |
Provides the path to the directory containing the gene specific fasta files that contains the nucleotide data. |
n.partitions |
The number of partitions to analyze. The order is based on the Unix order of the fasta files in the directory. |
phy |
The phylogenetic tree to optimize the model parameters. |
edge.length |
Indicates whether or not edge lengths should be optimized. By default it is set to "optimize", other option is "fixed", which user-supplied branch lengths. |
edge.linked |
A logical indicating whether or not edge lengths should be optimized separately for each gene. By default, a single set of each lengths is optimized for all genes. |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
global.nucleotide.model |
assumes nucleotide model is shared among all partitions |
diploid |
A logical indicating whether or not the organism is diploid or not. |
verbose |
Logical indicating whether each iteration be printed to the screen. |
n.cores |
The number of cores to run the analyses over. |
max.tol |
Supplies the relative optimization tolerance. |
max.evals |
Supplies the max number of iterations tried during optimization. |
cycle.stage |
Specifies the number of cycles per restart. Default is 12. |
max.restarts |
Supplies the number of random restarts. |
output.by.restart |
Logical indicating whether or not each restart is saved to a file. Default is TRUE. |
output.restart.filename |
Designates the file name for each random restart. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
SELON stands for SELection On Nucleotides. This function takes a user supplied topology and a set of fasta formatted sequences and optimizes the parameters in the SELON model. Selection is based on selection towards an optimal nucleotide at each site, which is based simply on the majority rule of the observed data. The strength of selection is then varied along sites based on a Taylor series, which scales the substitution rates. Still a work in development, but so far, seems very promising.
Optimizes model parameters under the SELON model
SelonOptimize(nuc.data.path, n.partitions = NULL, phy, edge.length = "optimize", edge.linked = TRUE, optimal.nuc = "majrule", nuc.model = "GTR", set.Ne = 10000, diploid = TRUE, verbose = FALSE, n.cores = 1, max.tol = .Machine$double.eps^0.25, max.evals = 1e+06, cycle.stage = 12, max.restarts = 3, user.optimal.nuc = NULL, output.by.restart = TRUE, output.restart.filename = "restartResult", user.supplied.starting.param.vals = NULL, fasta.rows.to.keep = NULL, recalculate.starting.brlen = TRUE, dt.threads = 1)SelonOptimize(nuc.data.path, n.partitions = NULL, phy, edge.length = "optimize", edge.linked = TRUE, optimal.nuc = "majrule", nuc.model = "GTR", set.Ne = 10000, diploid = TRUE, verbose = FALSE, n.cores = 1, max.tol = .Machine$double.eps^0.25, max.evals = 1e+06, cycle.stage = 12, max.restarts = 3, user.optimal.nuc = NULL, output.by.restart = TRUE, output.restart.filename = "restartResult", user.supplied.starting.param.vals = NULL, fasta.rows.to.keep = NULL, recalculate.starting.brlen = TRUE, dt.threads = 1)
nuc.data.path |
Provides the path to the directory containing the gene specific fasta files that contains the nucleotide data. |
n.partitions |
The number of partitions to analyze. The order is based on the Unix order of the fasta files in the directory. |
phy |
The phylogenetic tree to optimize the model parameters. |
edge.length |
Indicates whether or not edge lengths should be optimized. By default it is set to "optimize", other option is "fixed", which user-supplied branch lengths. |
edge.linked |
A logical indicating whether or not edge lengths should be optimized separately for each gene. By default, a single set of each lengths is optimized for all genes. |
optimal.nuc |
Indicates what type of optimal.nuc should be used. At the moment there is only a single option: "majrule". |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
set.Ne |
Indicates whether Ne is to estimated or a fixed value is to be used. Either a fixed value is supplied or "optimize" is use to indicate that it is a parameter to optimize. |
diploid |
A logical indicating whether or not the organism is diploid or not. |
verbose |
Logical indicating whether each iteration be printed to the screen. |
n.cores |
The number of cores to run the analyses over. |
max.tol |
Supplies the relative optimization tolerance. |
max.evals |
Supplies the max number of iterations tried during optimization. |
cycle.stage |
Specifies the number of cycles per restart. Default is 12. |
max.restarts |
Supplies the number of random restarts. |
user.optimal.nuc |
If optimal.nuc is set to "user", this option allows for the user-input optimal amino acids. Must be a list. To get the proper order of the partitions see "GetPartitionOrder" documentation. |
output.by.restart |
Logical indicating whether or not each restart is saved to a file. Default is TRUE. |
output.restart.filename |
Designates the file name for each random restart. |
user.supplied.starting.param.vals |
Designates user-supplied starting values for C.q.phi.Ne, Grantham alpha, and Grantham beta. Default is NULL. |
fasta.rows.to.keep |
Indicates which rows to remove in the input fasta files. |
recalculate.starting.brlen |
Whether to use given branch lengths in the starting tree or recalculate them. |
dt.threads |
Indicates how many available threads to allow data.table to use. Default is zero. |
SELON stands for SELection On Nucleotides. This function takes a user supplied topology and a set of fasta formatted sequences and optimizes the parameters in the SELON model. Selection is based on selection towards an optimal nucleotide at each site, which is based simply on the majority rule of the observed data. The strength of selection is then varied along sites based on a Taylor series, which scales the substitution rates.
Simulates nucleotide data based on parameters under the SELAC model
SelonSimulator(phy, pars, nuc.optim_array, nuc.model, diploid = TRUE, start.vals_array = NULL)SelonSimulator(phy, pars, nuc.optim_array, nuc.model, diploid = TRUE, start.vals_array = NULL)
phy |
The phylogenetic tree with branch lengths. |
pars |
A vector of parameters used for the simulation. They are ordered as follows: a0, a1, a2, Ne, base.freqs for A C G, and the nucleotide rates. |
nuc.optim_array |
A vector of optimal nucleotide for each site to be simulated. |
nuc.model |
Indicates what type nucleotide model to use. There are three options: "JC", "GTR", or "UNREST". |
diploid |
A logical indicating whether or not the organism is diploid or not. |
start.vals_array |
A vector of nucleotides to be used as the starting nucleotide for each site in the simulation. |
Simulates a nucleotide matrix using parameters under the SELON model. Note that the output can be written to a fasta file using the write.dna() function in the ape package.