plot_SHELX: Plot SHELXC log files

In cry: Statistics for Structural Crystallography

Plot SHELXC log files

Description

Plot SHELXC log files

Usage

plot_SHELX(filename, filename_e, var, type, title_chart)

Arguments

filename	A data frame in output from {read_SHELX_log}.
filename_e	A data frame with the inverted hand from shelxe
var	the variable to be plotted vs the resolution
type	indicate the type of file, possible value are "shelxc", "shelxd" and "shelxe".
title_chart	title of the chart.

Value

A graphical object from ggplot2 class that contains the solution founded by SHELX log file.

Examples

datadir <- system.file("extdata",package="cry")
## SHELXC
shelxc_log <- file.path(datadir,"shelxc.log")
shelxc <- read_SHELX_log(shelxc_log)
plot_shelxc <- plot_SHELX(filename = shelxc, var = shelxc$I_sig,
type = "shelxc", title_chart = "SHELXC")
plot_shelxc
## SHELXD
shelxd_log <- file.path(datadir,"shelxd.log")
shelxd <- read_SHELX_log(shelxd_log)
plot_shelxd <- plot_SHELX(filename = shelxd, type = "shelxd",
title_chart = "SHELXD")
plot_shelxd
## SHELXE
filename_i <- file.path(datadir,"shelxe_i.log")
shelxe_i <- read_SHELX_log(filename_i)
filename_o <- file.path(datadir,"shelxe_o.log")
shelxe_o <- read_SHELX_log(filename_o)
plot_shelxe <- plot_SHELX(filename = shelxe_i,
filename_e = shelxe_o, type = "shelxe", title_chart = "SHELXE")
plot_shelxe

cry documentation built on Oct. 10, 2022, 9:06 a.m.