This function writes standardised structure factors data into an ASCII file. The files includes cell size, space group character symbol and Miller indices vector. It can include all of some of observed and/or calculated structure factors amplitudes and phases, either for anomalous or non-anomalous data.
A character string. Prefix of the structure factors file name. The file name has the form "[prefix]_h.dat".
A names list, usually created with functions
This function does not return anything, but will create an ASCII file of name *_h.dat which contains structure factors and other type of information.
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# Data from thiocyanate structure datadir <- system.file("extdata",package="crone") filename <- file.path(datadir,"thiocyanate_x.dat") sdata <- read_x(filename) # Miller indices hidx <- 1:10 # Observed structure factors with errors ltmp <- sfobs(hidx,sdata) Fobs <- ltmp$F sigFobs <- ltmp$sF # Phases from calculated structure factors ftmp <- strufac(hidx,sdata) phicalc <- ftmp$Fpha # Create standardised fdata structure fdata <- standardise_fdata(sdata$a,sdata$SG,hidx,Fobs=Fobs, sigFobs=sigFobs,Phicalc=phicalc) # Name of structure factors file (in temporary directory) wd <- tempdir() fname <- file.path(wd,"test") # Write data to file write_h(fname,fdata)
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