BUG: a code snippet from nma.Rd example got error

[Xinqiu Yao]

Is it a bug?

pdb <- read.pdb("1xj0", het2atom=TRUE)
modes <- nma(pdb, mass.custom=list(CSX=121.166))
#Error in aa2mass(pdb = c("MET", "THR", "GLU", "TYR", "LYS", "LEU", "VAL",  : 
#  duplicate residue name(s) provided

[Lars Skjærven]

Right ! since CSX is not an unknown residues anymore. I'll fix

[Lars Skjærven]

should now spit out a warning instead. we need a new example here to demonstrate this since the most common non-standard residue names are now included in the mass matrix.