cry (version 0.5.2)

readmm_CIF: Reads and output an mmCIF file

Description

Reads and output an mmCIF file

Usage

readmm_CIF(filename, message = FALSE)

Value

A named list. Each name correspond to a valid field in the cif.

Arguments

filename

A character string. The path to a valid CIF file.

message

A logical variable. If TRUE (default) the function prints a message highlighting what is included in the cif file.

Examples

datadir <- system.file("extdata",package="cry")
filename <- file.path(datadir,"3syu.cif")
lCIF <- readmm_CIF(filename)
print(names(lCIF))
print(lCIF$HEADER$Entry)
print(lCIF$HEADER$Symmtery)
print(lCIF$HEADER$CELL)
print(lCIF$EXP_DETAILS$CRYSTAL_CON$VAL)