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# Bios2cor is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 2 of the License, or
# any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# See the GNU General Public License at:
# http://www.gnu.org/licenses/
#
elsc <- function (align, gap_ratio = 0.2){
if ((gap_ratio < 0) | (gap_ratio > 1)) {
stop("Error in elsc argument: gap_ratio must be in the [0,1] range")
}
diag <- 0
msa<-align
MSA <- matrix(as.vector(unlist(msa)), ncol = length(msa[[1]]),byrow = TRUE)
nb_pos <- length(MSA[1,]) #number of positions in the alignment
nb_seq <- length(MSA[,1]) #number of sequences in the alignment
colnames(MSA)<-c(1:nb_pos)
pos_names <- colnames(MSA)
gap <- 1-gap_ratio #gap value indicates the minimal ratio of aa to nb_seq in the MSA
if (gap < 1/nb_seq) {
gap <- 1/nb_seq # positions must have at leat ONE aa to be taken into account (removes gap column)
}
names<-c("A","C","D","E","F","G","H","I","K","L","M","N","P","Q","R","S","T","V","W","Y","-")
AA<-lapply(1:nb_pos,function(i){
t(table(c(MSA[,i],names),row.names=c(1:(nb_seq+21))))[1:nb_seq, -1]
})
names<-c("A","C","D","E","F","G","H","I","K","L","M","N","P","Q","R","S","T","V","W","Y")
nb_aa <- length(names)
COV2<-matrix(0, ncol= nb_pos, nrow= nb_pos)
# Setting columns and rows names before matrix reduction
rownames(COV2)<-pos_names
colnames(COV2)<-pos_names
# Determining valid positions with gap ratio under the (1 - gap) limit
Valid_pos <- c()
for(i in 1:nb_pos){
mat_i <- AA[[i]] #matrix nb_seq*nb_aa
S_i <- colSums(AA[[i]])
Tot_i <- sum(S_i)
if (Tot_i/nb_seq >= gap) {
Valid_pos <- c(Valid_pos, i)
}
}
nb_Valid_pos <- length(Valid_pos)
# Calculating ELSC score for each valid position
for(i in 1:nb_Valid_pos){
pos_i <- Valid_pos[i] # current valid position
cat(paste("pos_i : ", pos_i, "\n"))
for(j in i:nb_Valid_pos){
pos_j <- Valid_pos[j]
aln_tot_i<-AA[[pos_i]]
aln_tot_i[is.na(aln_tot_i)] <- 0
aln_tot_j<-AA[[pos_j]]
aln_tot_j[is.na(aln_tot_j)] <- 0
Nyj<-colSums(aln_tot_j) # number of amino acids y in position j in the full alignment
v<-sort(colSums(aln_tot_i),decreasing = TRUE)
v<-unique(c(which(aln_tot_i[,names(v[1])] == 1))) # sequences where the most occuring amino acid in position i appears
ss_aln_i<-aln_tot_i[v,]
nb_seq_ss_aln_i <- length(ss_aln_i[,1])
ss_aln_j<-aln_tot_j[v,]
nb_seq_ss_aln_j <- length(ss_aln_j[,1])
n<-colSums(ss_aln_j) # number of amino acids y in position j in the sub-alignment
mf<-(Nyj/nb_seq)*nb_seq_ss_aln_j
calc<-matrix(0, ncol=2, nrow= nb_aa, dimnames = list(names,c("r", "m")))
calc[,2]<-trunc(mf) # inferior mf round
calc[,1]<-(mf-calc[,2]) # remainder
calc<-calc[order(calc[,1],rownames(calc), decreasing =T),] # order m by decreasing order of r then by alpha inverse order of aa
# The sum of the "m" column must be equal to the sum of "n"
if(sum(calc[,2]) > sum(n)){
z<-nb_aa
while((sum(calc[,2]))!=(sum(n))){
calc[z,2]<-(calc[z,2]-1)
if(z == 1) z <- nb_aa else z<-z-1
}
} else {
z<-1
while((sum(calc[,2]))!=(sum(n))){
calc[z,2]<-(calc[z,2]+1)
if(z == nb_aa) z <- 1 else z<-z+1
}
}
m<-calc[order(rownames(calc)),2]
COV2[pos_i, pos_j]<-(-log(prod(choose(Nyj, n)/choose(Nyj, m)))) #matrice asymetrique - vrais scores obtenus
}
}
#Complete matrix second triangular part
COV2 <- COV2 + t(COV2)
diag(COV2) <- diag
#Reducting the final correlation matrix to the valid positions
COV2 <- COV2[Valid_pos,]
COV2 <- COV2[,Valid_pos]
#Removing "Inf" and "NaN" values
COV2[is.infinite(COV2)] <- 0
COV2[is.na(COV2)] <- 0
res <- list()
# save matrix of score
res$score <- COV2
# compute and save matrix of Z_scores
# mean and stdev must be calculated on off diagonal elements
mean_up <- mean(COV2[upper.tri(COV2)])
stdev <- sd(COV2[upper.tri(COV2)])
COV2 <- (COV2-mean_up)/stdev
diag(COV2) <- diag
res$Zscore <- COV2
return(res)
}
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