Nothing
context("Testing deformation analysis")
test_that("still works", {
## Simple test with PDB ID 1HEL
file <- system.file("examples/1hel.pdb",package="bio3d")
invisible(capture.output(pdb <- read.pdb(file)))
invisible(capture.output(modes <- nma(pdb)))
#sums0 <- c(59.89283, 141.39431, 109.09525, 122.52931, 172.63766, 317.01506)
sums0 <- c(180.9078, 198.6242, 318.4639, 379.9139, 479.9795, 473.1810)
defe <- deformation.nma(modes)
expect_that(defe$sums[1:6], equals(sums0, tolerance=1e-6))
expect_that(defe$sums[1:6], equals(colSums(defe$ei[,1:6]), tolerance=1e-6))
})
test_that("fits with MMTK", {
"calpha.mmtk" <- function(r, ...) {
## MMTK Units: kJ / mol / nm^2
a <- 128; b <- 8.6 * 10^5; c <- 2.39 * 10^5;
ifelse( r<4.0,
b*(r/10) - c,
a*(r/10)^(-6) )
}
## Calc modes
file <- system.file("examples/1hel.pdb",package="bio3d")
invisible(capture.output(pdb <- read.pdb(file)))
invisible(capture.output(modes <- nma(pdb, pfc.fun=calpha.mmtk,
addter=FALSE, mmtk=TRUE)))
## deformation energies of mode 7 (using MMTK - with PDB id 1etl)
#def.mmtk <- c(1306.17014108, 524.571239022, 66.6665951865, 820.62710645,
# 154.703500149, 754.482784094, 382.993752804, 173.118373857,
# 287.880418213, 205.968139938, 466.277540766, 814.845931887)
def.mmtk <- c(38.416002, 9.468705, 36.652248, 23.372066, 28.379588, 22.746524,
35.267401, 58.006941, 48.556190, 46.155725, 92.189766, 75.059341)
## calc deformation energies
defe <- deformation.nma(modes, mode.inds=seq(7,26), pfc.fun=calpha.mmtk)
expect_that(defe$ei[1:12,1], equals(def.mmtk, tolerance=1e-6))
# mode 8
def.mmtk <- c(92.87263, 142.04833, 208.63627, 77.01778)
expect_that(head(defe$ei[,2], n=4), equals(def.mmtk, tolerance=1e-6))
#mode 9
def.mmtk <- c(250.2483, 183.0401, 362.0342, 255.6288)
expect_that(head(defe$ei[,3], n=4), equals(def.mmtk, tolerance=1e-6))
})
Any scripts or data that you put into this service are public.
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.