_refine_ls.hydrogen_treatment

Name:
_refine_ls.hydrogen_treatment

Aliases:
_refine_ls_hydrogen_treatment
_refine.ls_hydrogen_treatment

Definition:

   
     Code identifying how hydrogen atoms were treated in the refinement.

Type: Text

The data value must be one of the following:

refall refined all H-atom parameters

refxyz refined H-atom coordinates only

refU refined H-atom Us only

noref no refinement of H-atom parameters

constr H-atom parameters constrained

hetero H-atom parameters constrained for H on C, all H-atom parameters refined for H on heteroatoms

heteroxyz H-atom parameters constrained for H on C, refined H-atom coordinates only for H on heteroatoms

heteroU H-atom parameters constrained for H on C, refined H-atom U's only for H on heteroatoms

heteronoref H-atom parameters constrained for H on C, no refinement of H-atom parameters for H on heteroatoms

hetero-mixed H-atom parameters constrained for H on C and some heteroatoms, all H-atom parameters refined for H on remaining heteroatoms

heteroxyz-mixed H-atom parameters constrained for H on C and some heteroatoms, refined H-atom coordinates only for H on remaining heteroatoms

heteroU-mixed H-atom parameters constrained for H on C and some heteroatoms, refined H-atom U's only for H on remaining heteroatoms

heteronoref-mixed H-atom parameters constrained for H on C and some heteroatoms, no refinement of H-atom parameters for H on remaining heteroatoms

mixed some constrained, some independent

undef H-atom parameters not defined

Category:
refine_ls

Crystallographic Information Framework