superpose_mol {conmolfields} | R Documentation |
Superposes moving molecule mol_m on templace molecule mol_t
Description
Superposes moving molecule mol_m on templace molecule mol_t
Usage
superpose_mol(mol_m, mol_t)
Arguments
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_m, mol_t)
{
xyz_m <- mol2xyz(mol_m)
xyz_t <- mol2xyz(mol_t)
align <- align_arun(xyz_m, xyz_t)
xyz_a <- transform_xyz(xyz_m, align$R, align$T)
xyz2mol(mol_m, xyz_a)
}
[Package
conmolfields version 0.0-19
Index]