pymol-open-source/layer2/ObjectMolecule3.h at master - pymol-open-source - Gitea: Git with a cup of tea

pub_soft/pymol-open-source

mirror of https://github.com/schrodinger/pymol-open-source.git synced 2026-06-04 20:04:21 +08:00

Files

Thomas Holder 07435800fc pbc_wrap/pbc_unwrap, smooth+intra_fit pbc support

- new `pbc_wrap` and `pbc_unwrap` commands
- `intra_fit pbc=1` (default) automatically unwraps and rewraps
- `smooth pbc=1` (default) automatically unwraps and rewraps
- Changes CoordSetRealToFrac/CoordSetFracToReal to take the
  premultiplied state matrix into account

2021-03-26 14:04:35 +01:00

7 lines

185 B

C

Raw Permalink Blame History

 #pragma once
 #include "ObjectMolecule.h"
 void ObjectMoleculePBCUnwrap(ObjectMolecule&, bool bymol = true);
 void ObjectMoleculePBCWrap(ObjectMolecule&, float const* center = nullptr);