Find k shortest paths between a pair of nodes, source and sink, in a correlation network.

cnapath(cna, from, to=NULL, k=10, collapse=TRUE, ncore=NULL, ...)
# S3 method for cnapath
summary(object, ..., pdb = NULL, label = NULL, col = NULL,
   plot = FALSE, concise = FALSE, cutoff = 0.1, normalize = TRUE, weight = FALSE)
# S3 method for cnapath
print(x, ...)
# S3 method for cnapath
plot(x, ...)
# S3 method for ecnapath
plot(x, ...)

Arguments

cna

A ‘cna’ object or a list of ‘cna’ objects obtained from cna.

from

Integer vector or matrix indicating node id(s) of source. If is matrix and to is NULL, the first column represents source and the second sink.

to

Integer vector indicating node id(s) of sink. All combinations of from and to values will be used as source/sink pairs.

k

Integer, number of suboptimal paths to identify.

collapse

Logical, if TRUE results from all source/sink pairs are merged with a single ‘cnapath’ object returned.

ncore

Number of CPU cores used to do the calculation. By default (NULL), use all detected CPU cores.

object

A ‘cnapath’ class of object obtained from cnapath. Multiple ‘object’ input is allowed for comparing paths from different networks.

pdb

A ‘pdb’ class of object obtained from read.pdb and is used as the reference for node residue ids (in summary.cnapath) or for molecular visulaization with VMD (in vmd.cnapath).

label

Character, label for paths identified from different networks.

col

Colors for plotting statistical results for paths identified from different networks.

plot

Logical, if TRUE path length distribution and node degeneracy will be plotted.

concise

Logical, if TRUE only ‘on path’ residues will be displayed in the node degeneracy plot.

cutoff

Numeric, nodes with node degeneracy larger than cutoff are shown in the output.

normalize

Logical, if TRUE node degeneracy is divided by the total (weighted) number of paths.

weight

Logical, if TRUE each path is weighted by path length in calculating the node degeneracty.

x

A 'cnapath' class object, or a list of such objects, as obtained from function cnapath.

...

Additional arguments passed to igraph function get.shortest.paths (in the function cnapath), passed to summary.cnapath (in print.cnapath), as additional paths for comparison (in summary.cnapath).

Value

The function cnapath returns a (or a list of) ‘cnapath’ class of list containing following three components:

path

a list object containing all identified suboptimal paths. Each entry of the list is a sequence of node ids for the path.

epath

a list object containing all identified suboptimal paths. Each entry of the list is a sequence of edge ids for the path.

dist

a numeric vector of all path lengths.

The function summary.cnapath returns a matrix of (normalized) node degeneracy for on path residues.

References

Yen, J.Y. (1971) Management Science 17, 712--716.

Author

Xin-Qiu Yao

See also

cna, cna.dccm, vmd.cna, vmd.cnapath, get.shortest.paths.

Examples

# \donttest{ # Redundant testing excluded if (!requireNamespace("igraph", quietly = TRUE)) { message('Need igraph installed to run this example') } else { attach(transducin) inds = match(c("1TND_A", "1TAG_A"), pdbs$id) npdbs <- trim(pdbs, row.inds=inds) gaps.res <- gap.inspect(npdbs$ali) modes <- nma(npdbs) cij <- dccm(modes) net <- cna(cij, cutoff.cij=0.3) # get paths pa1 <- cnapath(net[[1]], from = 314, to=172, k=50) pa2 <- cnapath(net[[2]], from = 314, to=172, k=50) # print the information of a path pa1 # print two paths simultaneously pas <- list(pa1, pa2) names(pas) <- c("GTP", "GDP") print.cnapath(pas) # Or, for the same effect, # summary(pa1, pa2, label=c("GTP", "GDP")) # replace node numbers with residue name and residue number in the PDB file pdb <- read.pdb("1tnd") pdb <- trim.pdb(pdb, atom.select(pdb, chain="A", resno=npdbs$resno[1, gaps.res$f.inds])) print.cnapath(pas, pdb=pdb) # plot path length distribution and node degeneracy print.cnapath(pas, pdb = pdb, col=c("red", "darkgreen"), plot=TRUE) # View paths in 3D molecular graphic with VMD #vmd.cnapath(pa1, pdb, launch = TRUE) #vmd.cnapath(pa1, pdb, colors = 7, launch = TRUE) #vmd.cnapath(pa1, pdb, spline=TRUE, colors=c("pink", "red"), launch = TRUE) #pdb2 <- read.pdb("1tag") #pdb2 <- trim.pdb(pdb2, atom.select(pdb2, chain="A", resno=npdbs$resno[2, gaps.res$f.inds])) #vmd.cnapath(pa2, pdb2, launch = TRUE) detach(transducin) }
#> #> Details of Scheduled Calculation: #> ... 2 input structures #> ... storing 936 eigenvectors for each structure #> ... dimension of x$U.subspace: ( 942x936x2 ) #> ... coordinate superposition prior to NM calculation #> ... aligned eigenvectors (gap containing positions removed) #> ... estimated memory usage of final 'eNMA' object: 13.5 Mb #> #> | | | 0% | |=================================== | 50% | |======================================================================| 100% #> Number of networks: 2 ( GTP, GDP ) #> Number of paths in network(s): #> GTP: 50 #> GDP: 50 #> #> Path length distribution: #> --- GTP --- #> [4.77,4.86] (4.86,4.94] (4.94,5.03] (5.03,5.12] (5.12,5.2] #> 8 11 11 9 11 #> #> --- GDP --- #> [7.27,7.32] (7.32,7.37] (7.37,7.43] (7.43,7.48] (7.48,7.54] #> 1 5 10 13 21 #> #> Node degeneracy table: #> #> 5 10 11 14 164 165 166 167 168 169 170 171 172 194 195 #> GTP 0.12 0.00 0.00 0.00 0.88 0.50 0.40 0.56 0.70 0.72 1.00 0.40 1.00 0.00 0.00 #> GDP 0.00 0.42 0.58 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.10 0.30 #> 196 239 295 301 302 303 304 305 306 307 308 310 311 314 #> GTP 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 #> GDP 0.42 0.52 0.96 0.34 0.68 0.14 0.24 0.12 0.32 0.54 0.22 0.40 0.64 1.00 #> Note: Accessing on-line PDB file #> Number of networks: 2 ( GTP, GDP ) #> Number of paths in network(s): #> GTP: 50 #> GDP: 50 #> #> Path length distribution: #> --- GTP --- #> [4.77,4.86] (4.86,4.94] (4.94,5.03] (5.03,5.12] (5.12,5.2] #> 8 11 11 9 11 #> #> --- GDP --- #> [7.27,7.32] (7.32,7.37] (7.37,7.43] (7.43,7.48] (7.48,7.54] #> 1 5 10 13 21 #> #> Node degeneracy table: #> #> K31 G36 A37 S40 L190 N191 F192 R193 M194 F195 D196 V197 G198 I220 A221 #> GTP 0.12 0.00 0.00 0.00 0.88 0.50 0.40 0.56 0.70 0.72 1.00 0.40 1.00 0.00 0.00 #> GDP 0.00 0.42 0.58 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.10 0.30 #> A222 N265 C321 N327 V328 K329 F330 V331 F332 D333 A334 T336 D337 I340 #> GTP 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 #> GDP 0.42 0.52 0.96 0.34 0.68 0.14 0.24 0.12 0.32 0.54 0.22 0.40 0.64 1.00
# }