rgl.cry (version 0.1.0)

dp_demo: Examples of using the cry and rgl packages together.

Description

Read a file in CIF formats, set and the parameters, calculates them, draws the reciprocal lattice map with a cell widget.

Usage

dp_demo(file = NULL, reso = 1.2, ews.r = 37, zoom = 0.5, xrd = FALSE)

Value

An integer the device number of the currently window.

Arguments

file

Optional file in CIF formats.

reso

A real number. The highest data resolution, in angstroms. If the default value takes a long time to process displaying due to the large number of lattice points, you can expect to improve performance by increasing the value.

ews.r

Ewald sphere radius in angstrom.

zoom

A positive value indicating the current scene magnification.

xrd

A logical value indicating whether to create an X-ray diffraction pattern simulation result file.

Details

If no file argument is provided, and cry_demo() has been opened without paired dp_demo(), the CIF parameters of already opened cry_demo() will be used.

Interactive rotation, zooming, and panning of structures are possible using the 3D graphics library rgl. When the drag originates near the window edge (within 5%), perform a Z-axis rotation.

This function also performs powder diffraction simulation and saves the results to a file in the working directory. Currently, it doesn't account for atomic ionization and uses standard atomic scattering factors.

Examples

dp_demo()
dp_demo(system.file("orthorhombic_p.cif", package = "rgl.cry"))

# \donttest{
if (interactive()) {
 dp_demo(file, zoom = 0.5)
 dp_demo("https://www.crystallography.net/cod/foo.cif")
}
# }