Related
With an igraph object I would like to capture some features of each node's neighbours, for example the average degree of its neighbours.
I come up with this code, which is inelegant and quite slow.
How should I rethink it for large and complex networks?
library(igraph)
# Toy example
set.seed(123)
g <- erdos.renyi.game(10,0.2)
# Loop to calculate average degree of each node's neighbourhood
s <- character(0)
for(i in 1:gorder(g)){
n <- ego_size(g, nodes = i, order = 1, mindist = 1)
node_of_interest <- unique(unlist(ego(g, nodes = i, order = 1, mindist = 1)))
m <- mean(degree(g, v = node_of_interest, loops = TRUE, normalized = FALSE)-1)
s <- rbind(s,data.frame(node = i, neighbours = n, mean = m))
}
Expanding the data structure with rbind in a loop can get quite slow in R, because at every step it needs to allocate the space for the new object, and then copy it (see section 24.6 here). Also, you might be computing the degree of a node many times, if it s the neighbor of multiple nodes.
A possibly better alternative could be:
# add vertex id (not really necessary)
V(g)$name <- V(g)
# add degree to the graph
V(g)$degree <- degree(g, loops = TRUE, normalized = FALSE)
# get a list of neighbours, for each node
g_ngh <- neighborhood(g, mindist = 1)
# write a function that gets the means
get.mean <- function(x){
mean(V(g)$degree[x]-1)
}
# apply the function, add result to the graph
V(g)$av_degr_nei <- sapply(g_ngh, get.mean)
# get data into dataframe, if necessary
d_vert_attr <- as_data_frame(g, what = "vertices")
d_vert_attr
name degree av_degr_nei
1 1 0 NaN
2 2 1 2.0000000
3 3 2 1.0000000
4 4 1 1.0000000
5 5 2 1.0000000
6 6 1 1.0000000
7 7 3 0.6666667
8 8 1 0.0000000
9 9 1 0.0000000
10 10 0 NaN
I have to calculate cosine similarity (patient similarity metric) in R between 48k patients data with some predictive variables. Here is the equation: PSM(P1,P2) = P1.P2/ ||P1|| ||P2||
where P1 and P2 are the predictor vectors corresponding to two different patients, where for example P1 index patient and P2 will be compared with index (P1) and finally pairwise patient similarity metric PSM(P1,P2) will be calculated.
This process will go on for all 48k patients.
I have added sample data-set for 300 patients in a .csv file. Please find the sample data-set here.https://1drv.ms/u/s!AhoddsPPvdj3hVTSbosv2KcPIx5a
First things first: You can find more rigorous treatments of cosine similarity at either of these posts:
Find cosine similarity between two arrays
Creating co-occurrence matrix
Now, you clearly have a mixture of data types in your input, at least
decimal
integer
categorical
I suspect that some of the integer values are Booleans or additional categoricals. Generally, it will be up to you to transform these into continuous numerical vectors if you want to use them as input into the similarity calculation. For example, what's the distance between admission types ELECTIVE and EMERGENCY? Is it a nominal or ordinal variable? I will only be modelling the columns that I trust to be numerical dependent variables.
Also, what have you done to ensure that some of your columns don't correlate with others? Using just a little awareness of data science and biomedical terminology, it seems likely that the following are all correlated:
diasbp_max, diasbp_min, meanbp_max, meanbp_min, sysbp_max and sysbp_min
I suggest going to a print shop and ordering a poster-size printout of psm_pairs.pdf. :-) Your eyes are better at detecting meaningful (but non-linear) dependencies between variable. Including multiple measurements of the same fundamental phenomenon may over-weight that phenomenon in your similarity calculation. Don't forget that you can derive variables like
diasbp_rage <- diasbp_max - diasbp_min
Now, I'm not especially good at linear algebra, so I'm importing a cosine similarity function form the lsa text analysis package. I'd love to see you write out the formula in your question as an R function. I would write it to compare one row to another, and use two nested apply loops to get all comparisons. Hopefully we'll get the same results!
After calculating the similarity, I try to find two different patients with the most dissimilar encounters.
Since you're working with a number of rows that's relatively large, you'll want to compare various algorithmic methodologies for efficiency. In addition, you could use SparkR/some other Hadoop solution on a cluster, or the parallel package on a single computer with multiple cores and lots of RAM. I have no idea whether the solution I provided is thread-safe.
Come to think of it, the transposition alone (as I implemented it) is likely to be computationally costly for a set of 1 million patient-encounters. Overall, (If I remember my computational complexity correctly) as the number of rows in your input increases, the performance could degrade exponentially.
library(lsa)
library(reshape2)
psm_sample <- read.csv("psm_sample.csv")
row.names(psm_sample) <-
make.names(paste0("patid.", as.character(psm_sample$subject_id)), unique = TRUE)
temp <- sapply(psm_sample, class)
temp <- cbind.data.frame(names(temp), as.character(temp))
names(temp) <- c("variable", "possible.type")
numeric.cols <- (temp$possible.type %in% c("factor", "integer") &
(!(grepl(
pattern = "_id$", x = temp$variable
))) &
(!(
grepl(pattern = "_code$", x = temp$variable)
)) &
(!(
grepl(pattern = "_type$", x = temp$variable)
))) | temp$possible.type == "numeric"
psm_numerics <- psm_sample[, numeric.cols]
row.names(psm_numerics) <- row.names(psm_sample)
psm_numerics$gender <- as.integer(psm_numerics$gender)
psm_scaled <- scale(psm_numerics)
pair.these.up <- psm_scaled
# checking for independence of variables
# if the following PDF pair plot is too big for your computer to open,
# try pair-plotting some random subset of columns
# keep.frac <- 0.5
# keep.flag <- runif(ncol(psm_scaled)) < keep.frac
# pair.these.up <- psm_scaled[, keep.flag]
# pdf device sizes are in inches
dev <-
pdf(
file = "psm_pairs.pdf",
width = 50,
height = 50,
paper = "special"
)
pairs(pair.these.up)
dev.off()
#transpose the dataframe to get the
#similarity between patients
cs <- lsa::cosine(t(psm_scaled))
# this is super inefficnet, because cs contains
# two identical triangular matrices
cs.melt <- melt(cs)
cs.melt <- as.data.frame(cs.melt)
names(cs.melt) <- c("enc.A", "enc.B", "similarity")
extract.pat <- function(enc.col) {
my.patients <-
sapply(enc.col, function(one.pat) {
temp <- (strsplit(as.character(one.pat), ".", fixed = TRUE))
return(temp[[1]][[2]])
})
return(my.patients)
}
cs.melt$pat.A <- extract.pat(cs.melt$enc.A)
cs.melt$pat.B <- extract.pat(cs.melt$enc.B)
same.pat <- cs.melt[cs.melt$pat.A == cs.melt$pat.B ,]
different.pat <- cs.melt[cs.melt$pat.A != cs.melt$pat.B ,]
most.dissimilar <-
different.pat[which.min(different.pat$similarity),]
dissimilar.pat.frame <- rbind(psm_numerics[rownames(psm_numerics) ==
as.character(most.dissimilar$enc.A) ,],
psm_numerics[rownames(psm_numerics) ==
as.character(most.dissimilar$enc.B) ,])
print(t(dissimilar.pat.frame))
which gives
patid.68.49 patid.9
gender 1.00000 2.00000
age 41.85000 41.79000
sysbp_min 72.00000 106.00000
sysbp_max 95.00000 217.00000
diasbp_min 42.00000 53.00000
diasbp_max 61.00000 107.00000
meanbp_min 52.00000 67.00000
meanbp_max 72.00000 132.00000
resprate_min 20.00000 14.00000
resprate_max 35.00000 19.00000
tempc_min 36.00000 35.50000
tempc_max 37.55555 37.88889
spo2_min 90.00000 95.00000
spo2_max 100.00000 100.00000
bicarbonate_min 22.00000 26.00000
bicarbonate_max 22.00000 30.00000
creatinine_min 2.50000 1.20000
creatinine_max 2.50000 1.40000
glucose_min 82.00000 129.00000
glucose_max 82.00000 178.00000
hematocrit_min 28.10000 37.40000
hematocrit_max 28.10000 45.20000
potassium_min 5.50000 2.80000
potassium_max 5.50000 3.00000
sodium_min 138.00000 136.00000
sodium_max 138.00000 140.00000
bun_min 28.00000 16.00000
bun_max 28.00000 17.00000
wbc_min 2.50000 7.50000
wbc_max 2.50000 13.70000
mingcs 15.00000 15.00000
gcsmotor 6.00000 5.00000
gcsverbal 5.00000 0.00000
gcseyes 4.00000 1.00000
endotrachflag 0.00000 1.00000
urineoutput 1674.00000 887.00000
vasopressor 0.00000 0.00000
vent 0.00000 1.00000
los_hospital 19.09310 4.88130
los_icu 3.53680 5.32310
sofa 3.00000 5.00000
saps 17.00000 18.00000
posthospmort30day 1.00000 0.00000
Usually I wouldn't add a second answer, but that might be the best solution here. Don't worry about voting on it.
Here's the same algorithm as in my first answer, applied to the iris data set. Each row contains four spatial measurements of the flowers form three different varieties of iris plants.
Below that you will find the iris analysis, written out as nested loops so you can see the equivalence. But that's not recommended for production with large data sets.
Please familiarize yourself with starting data and all of the intermediate dataframes:
The input iris data
psm_scaled (the spatial measurements, scaled to mean=0, SD=1)
cs (the matrix of pairwise similarities)
cs.melt (the pairwise similarities in long format)
At the end I have aggregated the mean similarities for all comparisons between one variety and another. You will see that comparisons between individuals of the same variety have mean similarities approaching 1, and comparisons between individuals of the same variety have mean similarities approaching negative 1.
library(lsa)
library(reshape2)
temp <- iris[, 1:4]
iris.names <- paste0(iris$Species, '.', rownames(iris))
psm_scaled <- scale(temp)
rownames(psm_scaled) <- iris.names
cs <- lsa::cosine(t(psm_scaled))
# this is super inefficient, because cs contains
# two identical triangular matrices
cs.melt <- melt(cs)
cs.melt <- as.data.frame(cs.melt)
names(cs.melt) <- c("enc.A", "enc.B", "similarity")
names(cs.melt) <- c("flower.A", "flower.B", "similarity")
class.A <-
strsplit(as.character(cs.melt$flower.A), '.', fixed = TRUE)
cs.melt$class.A <- sapply(class.A, function(one.split) {
return(one.split[1])
})
class.B <-
strsplit(as.character(cs.melt$flower.B), '.', fixed = TRUE)
cs.melt$class.B <- sapply(class.B, function(one.split) {
return(one.split[1])
})
cs.melt$comparison <-
paste0(cs.melt$class.A , '_vs_', cs.melt$class.B)
cs.agg <-
aggregate(cs.melt$similarity, by = list(cs.melt$comparison), mean)
print(cs.agg[order(cs.agg$x),])
which gives
# Group.1 x
# 3 setosa_vs_virginica -0.7945321
# 7 virginica_vs_setosa -0.7945321
# 2 setosa_vs_versicolor -0.4868352
# 4 versicolor_vs_setosa -0.4868352
# 6 versicolor_vs_virginica 0.3774612
# 8 virginica_vs_versicolor 0.3774612
# 5 versicolor_vs_versicolor 0.4134413
# 9 virginica_vs_virginica 0.7622797
# 1 setosa_vs_setosa 0.8698189
If you’re still not comfortable with performing lsa::cosine() on a scaled, numerical dataframe, we can certainly do explicit pairwise calculations.
The formula you gave for PSM, or cosine similarity of patients, is expressed in two formats at Wikipedia
Remembering that vectors A and B represent the ordered list of attributes for PatientA and PatientB, the PSM is the dot product of A and B, divided by (the scalar product of [the magnitude of A] and [the magnitude of B])
The terse way of saying that in R is
cosine.sim <- function(A, B) { A %*% B / sqrt(A %*% A * B %*% B) }
But we can rewrite that to look more similar to your post as
cosine.sim <- function(A, B) { A %*% B / (sqrt(A %*% A) * sqrt(B %*% B)) }
I guess you could even re-write that (the calculations of similarity between a single pair of individuals) as a bunch of nested loops, but in the case of a manageable amount of data, please don’t. R is highly optimized for operations on vectors and matrices. If you’re new to R, don’t second guess it. By the way, what happened to your millions of rows? This will certainly be less stressful now that your down to tens of thousands.
Anyway, let’s say that each individual only has two elements.
individual.1 <- c(1, 0)
individual.2 <- c(1, 1)
So you can think of individual.1 as a line that passes between the origin (0,0) and (0, 1) and individual.2 as a line that passes between the origin and (1, 1).
some.data <- rbind.data.frame(individual.1, individual.2)
names(some.data) <- c('element.i', 'element.j')
rownames(some.data) <- c('individual.1', 'individual.2')
plot(some.data, xlim = c(-0.5, 2), ylim = c(-0.5, 2))
text(
some.data,
rownames(some.data),
xlim = c(-0.5, 2),
ylim = c(-0.5, 2),
adj = c(0, 0)
)
segments(0, 0, x1 = some.data[1, 1], y1 = some.data[1, 2])
segments(0, 0, x1 = some.data[2, 1], y1 = some.data[2, 2])
So what’s the angle between vector individual.1 and vector individual.2? You guessed it, 0.785 radians, or 45 degrees.
cosine.sim <- function(A, B) { A %*% B / (sqrt(A %*% A) * sqrt(B %*% B)) }
cos.sim.result <- cosine.sim(individual.1, individual.2)
angle.radians <- acos(cos.sim.result)
angle.degrees <- angle.radians * 180 / pi
print(angle.degrees)
# [,1]
# [1,] 45
Now we can use the cosine.sim function I previously defined, in two nested loops, to explicitly calculate the pairwise similarities between each of the iris flowers. Remember, psm_scaled has already been defined as the scaled numerical values from the iris dataset.
cs.melt <- lapply(rownames(psm_scaled), function(name.A) {
inner.loop.result <-
lapply(rownames(psm_scaled), function(name.B) {
individual.A <- psm_scaled[rownames(psm_scaled) == name.A, ]
individual.B <- psm_scaled[rownames(psm_scaled) == name.B, ]
similarity <- cosine.sim(individual.A, individual.B)
return(list(name.A, name.B, similarity))
})
inner.loop.result <-
do.call(rbind.data.frame, inner.loop.result)
names(inner.loop.result) <-
c('flower.A', 'flower.B', 'similarity')
return(inner.loop.result)
})
cs.melt <- do.call(rbind.data.frame, cs.melt)
Now we repeat the calculation of cs.melt$class.A, cs.melt$class.B, and cs.melt$comparison as above, and calculate cs.agg.from.loops as the mean similarity between the various types of comparisons:
cs.agg.from.loops <-
aggregate(cs.agg.from.loops$similarity, by = list(cs.agg.from.loops $comparison), mean)
print(cs.agg.from.loops[order(cs.agg.from.loops$x),])
# Group.1 x
# 3 setosa_vs_virginica -0.7945321
# 7 virginica_vs_setosa -0.7945321
# 2 setosa_vs_versicolor -0.4868352
# 4 versicolor_vs_setosa -0.4868352
# 6 versicolor_vs_virginica 0.3774612
# 8 virginica_vs_versicolor 0.3774612
# 5 versicolor_vs_versicolor 0.4134413
# 9 virginica_vs_virginica 0.7622797
# 1 setosa_vs_setosa 0.8698189
Which, I believe is identical to the result we got with lsa::cosine.
So what I'm trying to say is... why wouldn't you use lsa::cosine?
Maybe you should be more concerned with
selection of variables, including removal of highly correlated variables
scaling/normalizing/standardizing the data
performance with a large input data set
identifying known similars and dissimilars for quality control
as previously addressed
I have the following dataset (obtained here):
----------item survivalpoints weight
1 pocketknife 10 1
2 beans 20 5
3 potatoes 15 10
4 unions 2 1
5 sleeping bag 30 7
6 rope 10 5
7 compass 30 1
I can cluster this dataset into three clusters with kmeans() using a binary string as my initial choice of centers. For eg:
## 1 represents the initial centers
chromosome = c(1,1,1,0,0,0,0)
## exclude first column (kmeans only support continous data)
cl <- kmeans(dataset[, -1], dataset[chromosome == 1, -1])
## check the memberships
cl$clusters
# [1] 1 3 3 1 2 1 2
Using this fundamental concept, I tried it out with GA package to conduct the search where I am trying to optimize(minimize) Davies-Bouldin (DB) Index.
library(GA) ## for ga() function
library(clusterSim) ## for index.DB() function
## defining my fitness function (Davies-Bouldin)
DBI <- function(x) {
## converting matrix to vector to access each row
binary_rep <- split(x, row(x))
## evaluate the fitness of each chromsome
for(each in 1:nrow(x){
cl <- kmeans(dataset, dataset[binary_rep[[each]] == 1, -1])
dbi <- index.DB(dataset, cl$cluster, centrotypes = "centroids")
## minimizing db
return(-dbi)
}
}
g<- ga(type = "binary", fitness = DBI, popSize = 100, nBits = nrow(dataset))
Of course (I have no idea what's happening), I received error message of
Warning messages:
Error in row(x) : a matrix-like object is required as argument to 'row'
Here are my questions:
How can correctly use the GA package to solve my problem?
How can I make sure the randomly generated chromosomes contains the same number of 1s which corresponds to k number of clusters (eg. if k=3 then the chromosome must contain exactly three 1s)?
I can't comment on the sense of combining k-means with ga, but I can point out that you had issue in your fitness function. Also, errors are produced when all genes are on or off, so fitness is only calculated when that is not the case:
DBI <- function(x) {
if(sum(x)==nrow(dataset) | sum(x)==0){
score <- 0
} else {
cl <- kmeans(dataset[, -1], dataset[x==1, -1])
dbi <- index.DB(dataset[,-1], cl=cl$cluster, centrotypes = "centroids")
score <- dbi$DB
}
return(score)
}
g <- ga(type = "binary", fitness = DBI, popSize = 100, nBits = nrow(dataset))
plot(g)
g#solution
g#fitnessValue
Looks like several gene combinations produced the same "best" fitness value
I generate this image using the hclust function. Now I wand to ID of those elements highlighted by squares.
Is there any way to get the ID and related value from the clusted datasets? Thanks
EDIT
I used this R script
library(gplots)
library(geneplotter)
# read the data in from URL
bots <- read.table("expression.txt")
# get just the alpha data
abot <- bots[,c(1:9)]
rownames(abot) <- bots[,1]
abot[1:7,]
# get rid of NAs
abot[is.na(abot)] <- 0
# we need to find a way of reducing the data. Can't do ANOVA as there are no
# replicates. Sort on max difference and take first 1000
min <-apply(abot, 1, min)
max <- apply(abot, 1, max)
sabot <- abot[order(max - min, decreasing=TRUE),][1:1000,]
# cluster on correlation
cdist <- as.dist(1 - cor(t(sabot)))
hc <- hclust(cdist, "average")
# draw a heatmap
x11()
heatmap.2(as.matrix(sabot),
Rowv=as.dendrogram(hc),
Colv=FALSE,
cexRow=1,
cexCol=1,
dendrogram="row",
scale="row",
trace="none",
density.info="none",
key=FALSE,
col=greenred.colors(80))
and my data look like this
YF MF SF YL ML SL Stem Root SULE
1 31.64075611 32.2728151 38.81790359 252.8901009 269.7599455 138.5011042 16.58308894 10.47935935 3.364295997
2 6.484902171 9.141084197 5.748798541 3.637332586 4.762966989 4.149302282 7.194971046 9.932508868 1.600027931
3 14.15218386 8.784155316 9.740794214 6.566584262 6.130503033 7.747728536 12.57014531 15.75181203 9.22907038
4 15.72881736 19.95755802 10.13050089 10.31313758 9.838844457 14.24864327 13.00442008 23.85404067 12.17251862
5 30.45475953 15.57131432 17.15277867 8.884751572 8.78786964 12.4745649 11.90176123 35.9844343 6.904763942
6 15.87149807 19.05523246 13.12846166 12.99750491 15.3775883 19.0044086 21.66051467 20.38501538 39.58478032
7 16.58935728 18.63990933 17.20955634 13.04423927 29.98424087 18.02165996 22.22403582 32.38377369 10.90832984
8 29.91118855 19.65844846 23.45958109 62.56338088 55.3926187 39.85296152 31.4832543 14.8484163 1.326553777
9 4.09192129 15.52499475 12.14321788 1.680854758 3.448485979 5.245481483 15.14443161 28.85873063 1.073855381
10 7.02768911 4.267210165 3.383501945 3.53716686 3.105614581 3.493791292 3.806360251 6.713067543 3.338740245
11 17.61821596 18.03607855 12.939663 8.951935241 15.45268577 15.53817186 20.5098186 23.42760284 27.97680418
12 66.35291651 40.41837702 37.7239447 32.42998176 30.09696289 27.81089554 33.27197681 46.5393928 4.141505618
13 15.45804403 15.98469202 17.21176468 9.105208867 11.76140929 13.9751105 14.72159466 25.68388472 7.493988128
I have a dataset of species and their rough locations in a 100 x 200 meter area. The location part of the data frame is not in a format that I find to be usable. In this 100 x 200 meter rectangle, there are two hundred 10 x 10 meter squares named A through CV. Within each 10 x 10 square there are four 5 x 5 meter squares named 1, 2, 3, and 4, respectively (1 is south of 2 and west of 3. 4 is east of 2 and north of 3). I want to let R know that A is the square with corners at (0 ,0), (10,0), (0,0), and (0,10), that B is just north of A and has corners (0,10), (0,20), (10,10), and (10,20), and K is just east of A and has corners at (10,0), (10,10), (20,0), and (20,10), and so on for all the 10 x 10 meter squares. Additionally, I want to let R know where each 5 x 5 meter square is in the 100 x 200 meter plot.
So, my data frame looks something like this
10x10 5x5 Tree Diameter
A 1 tree1 4
B 1 tree2 4
C 4 tree3 6
D 3 tree4 2
E 3 tree5 3
F 2 tree6 7
G 1 tree7 12
H 2 tree8 1
I 2 tree9 2
J 3 tree10 8
K 4 tree11 3
L 1 tree12 7
M 2 tree13 5
Eventually, I want to be able to plot the 100 x 200 meter area and have each 10 x 10 meter square show up with the number of trees, or number of species, or total biomass
What is the best way to turn the data I have into spatial data that R can use for graphing and perhaps analysis?
Here's a start.
## set up a vector of all 10x10 position tags
tags10 <- c(LETTERS,
paste0("A",LETTERS),
paste0("B",LETTERS),
paste0("C",LETTERS[1:22]))
A function to convert (e.g.) {"J",3} to the center of the corresponding sub-square.
convpos <- function(pos10,pos5) {
## convert letters to major (x,y) positions
p1 <- as.numeric(factor(pos10,levels=tags10)) ## or use match()
p1.x <- ((p1-1) %% 10) *10+5 ## %% is modulo operator
p1.y <- ((p1-1) %/% 10)*10+5 ## %/% is integer division
## sort out sub-positions
p2.x <- ifelse(pos5 <=2,2.5,7.5) ## {1,2} vs {3,4} values
p2.y <- ifelse(pos5 %%2 ==1 ,2.5,7.5) ## odd {1,3} vs even {2,4} values
c(p1.x+p2.x,p1.y+p2.y)
}
usage:
convpos("J",2)
convpos(mydata$tenbytenpos,mydata$fivebyfivepos)
Important notes:
this is a proof of concept, I can pretty much guarantee I haven't got the correspondence of x and y coordinates quite right. But you should be able to trace through this line-by-line and see what it's doing ...
it should work correctly on vectors (see second usage example above): I switched from switch to ifelse for that reason
your column names (10x10) are likely to get mangled into something like X10.10 when reading data into R: see ?data.frame and ?check.names
Similar to what #Ben Bolker has done, here's a lookup function (though you may need to transpose something to make the labels match what you describe).
tenbyten <- c(LETTERS[1:26],
paste0("A",LETTERS[1:26]),
paste0("B",LETTERS[1:26]),
paste0("C",LETTERS[1:22]))
tenbyten <- matrix(rep(tenbyten, each = 2), ncol = 10)
tenbyten <- t(apply(tenbyten, 1, function(x){rep(x, each = 2)}))
# the 1234 squares
squares <- matrix(c(rep(c(1,2),10),rep(c(4,3),10)), nrow = 20, ncol = 20)
# stick together into a reference grid
my.grid <- matrix(paste(tenbyten, squares, sep = "-"), nrow = 20, ncol = 20)
# a lookup function for the site grid
coordLookup <- function(tbt, fbf, .my.grid = my.grid){
x <- col(.my.grid) * 5 - 2.5
y <- row(.my.grid) * 5 - 2.5
marker <- .my.grid == paste(tbt, fbf, sep = "-")
list(x = x[marker], y = y[marker])
}
coordLookup("BB",2)
$x
[1] 52.5
$y
[1] 37.5
If this isn't what you're looking for, then maybe you'd prefer a SpatialPolygonsDataFrame, which has proper polygon IDs, and you attach data to, etc. In that case just Google around for how to make one from scratch, and manipulate the row() and col() functions to get your polygon corners, similar to what's given in this lookup function, which only returns centroids.
Edit: getting SPDF started:
This is modified from the function example and can hopefully be a good start:
library(sp)
# really you have a 20x20 grid, counting the small ones.
# c(2.5,2.5) specifies the distance in any direction from the cell center
grd <- GridTopology(c(1,1), c(2.5,2.5), c(20,20)))
grd <- as.SpatialPolygons.GridTopology(grd)
# get centroids
coords <- coordinates(polys)
# make SPDF, with an extra column for your grid codes, taken from the above.
# you can add further columns to this data.frame(), using polys#data
polys <- SpatialPolygonsDataFrame(grd,
data=data.frame(x=coords[,1], y=coords[,2], my.ID = as.vector(my.grid),
row.names=getSpPPolygonsIDSlots(grd)))