bio3d (version 2.2-4)

mktrj: PCA / NMA Atomic Displacement Trajectory

Description

Make a trajectory of atomic displacments along a given principal component / normal mode.

Usage

mktrj(...)
"mktrj"(pca = NULL, pc = 1, mag = 1, step = 0.125, file = NULL,  ...)
"mktrj"(nma = NULL, mode = 7, mag = 10, step = 1.25, file = NULL,  ...)
"mktrj"(enma = NULL, pdbs = NULL, s.inds = NULL, m.inds = NULL, mag = 10, step = 1.25, file = NULL, rock = TRUE, ncore = NULL, ...)

Arguments

pca

an object of class "pca" as obtained with function pca.xyz or pca.

nma

an object of class "nma" as obtained with function nma.pdb.

enma

an object of class "enma" as obtained with function nma.pdbs.

pc

the PC number along which displacements should be made.

mag

a magnification factor for scaling the displacements.

step

the step size by which to increment along the pc/mode.

file

a character vector giving the output PDB file name.

mode

the mode number along which displacements should be made.

pdbs

a list object of class "pdbs" (obtained with pdbaln or read.fasta.pdb) which corresponds to the "enma" object.

s.inds

index or indices pointing to the structure(s) in the enma object for which the trajectory shall be generated.

m.inds

the mode number(s) along which displacements should be made.

rock

logical, if TRUE the trajectory rocks.

ncore

number of CPU cores used to do the calculation. ncore>1 requires package ‘parallel’ installed.

...

additional arguments passed to and from functions (e.g. to function write.pdb).

Details

Trajectory frames are built from reconstructed Cartesian coordinates produced by interpolating from the mean structure along a given pc or mode, in increments of step.

An optional magnification factor can be used to amplify displacements. This involves scaling by mag-times the standard deviation of the conformer distribution along the given pc (i.e. the square root of the associated eigenvalue).

References

Grant, B.J. et al. (2006) Bioinformatics 22, 2695--2696.

See Also

pca, nma, nma.pdbs, view.modes.

Examples

## Not run: 
# 
# ##- PCA example
# attach(transducin)
# 
# # Calculate principal components
# pc.xray <- pca(pdbs, fit=TRUE)
# 
# # Write PC trajectory of pc=1
# outfile = tempfile()
# a <- mktrj(pc.xray, file = outfile)
# outfile
# 
# detach(transducin)
# 
# 
# ##- NMA example
# ## Fetch stucture
# pdb <- read.pdb( system.file("examples/1hel.pdb", package="bio3d") )
# 
# ## Calculate (vibrational) normal modes
# modes <- nma(pdb)
# 
# ## Visualize modes
# outfile = file.path(tempdir(), "mode_7.pdb")
# mktrj(modes, mode=7, file = outfile)
# outfile
# 
# ## End(Not run)