readmm_CIF | R Documentation |
Reads and output an mmCIF file
readmm_CIF(filename, message = FALSE)
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. |
A named list. Each name correspond to a valid field in the cif.
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)
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