summary.minima:

In sucurz/testing: Metadynminer reads, analyses and visualizes metadynamics HILLS files from Plumed.

Usage

summary.minima(minims, temp = 300, eunit = "kJ/mol")

Arguments

minims
temp
eunit

Examples

##---- Should be DIRECTLY executable !! ----
##-- ==>  Define data, use random,
##--	or do  help(data=index)  for the standard data sets.

## The function is currently defined as
function (minims, temp = 300, eunit = "kJ/mol") 
{
    toprint <- minims$minima
    if (eunit == "kJ/mol") {
        toprint <- cbind(toprint, exp(-1000 * toprint[, 6]/8.314/temp))
    }
    if (eunit == "J/mol") {
        toprint <- cbind(toprint, exp(-toprint[, 6]/8.314/temp))
    }
    if (eunit == "kcal/mol") {
        toprint <- cbind(toprint, exp(-1000 * toprint[, 6]/8.314/temp/4.184))
    }
    if (eunit == "cal/mol") {
        toprint <- cbind(toprint, exp(-toprint[, 6]/8.314/temp/4.184))
    }
    sumpop <- sum(toprint[, 7])
    toprint <- cbind(toprint, 100 * toprint[, 7]/sumpop)
    names(toprint)[7] <- "relative_pop"
    names(toprint)[8] <- "pop"
    print(toprint)
  }

sucurz/testing documentation built on May 29, 2019, 9:51 a.m.