readsm_REFL: Reads and output an CIF file
In jfoadi/cry: Statistics for Structural Crystallography

readsm_REFL

R Documentation

Reads and output an CIF file

Description

Reads and output an CIF file

Usage

readsm_REFL(filename, message = FALSE)

Arguments

`filename`	A character string. The path to a valid small molecule reflection file. Typically a hkl or an fcf file.
`message`	A logical variable. If TRUE (default) the function prints a message highlighting what is included in the cif file.

Value

A named list. Each name correspond to a valid field in the fcf or hkl file.

Examples

datadir <- system.file("extdata",package="cry")
filename <- file.path(datadir,"1dei-sf.cif")
lCIF <- readsm_REFL(filename)
print(names(lCIF))
print(lCIF$INTRO$CELL)
print(lCIF$SYMM)
print(lCIF$REFL)

jfoadi/cry documentation built on Feb. 3, 2024, 11:48 p.m.