xyz2mol

xyz2mol(mol, xyz)

Arguments

mol

xyz

Details

Value

References

Note

See also

Examples

##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. ## The function is currently defined as function (mol, xyz) { mol1 <- mol natoms <- length(mol$atoms) for (iatom in 1:natoms) { mol1$atoms[[iatom]]$x <- xyz[1, iatom] mol1$atoms[[iatom]]$y <- xyz[2, iatom] mol1$atoms[[iatom]]$z <- xyz[3, iatom] } mol1 }
#> function (mol, xyz) #> { #> mol1 <- mol #> natoms <- length(mol$atoms) #> for (iatom in 1:natoms) { #> mol1$atoms[[iatom]]$x <- xyz[1, iatom] #> mol1$atoms[[iatom]]$y <- xyz[2, iatom] #> mol1$atoms[[iatom]]$z <- xyz[3, iatom] #> } #> mol1 #> } #> <environment: 0x109066240>