ObjCryst::Molecule::RotorGroup Struct Reference
Defines a group of atoms which can be rotated around an axis defined by two other atoms. More...
Collaboration diagram for ObjCryst::Molecule::RotorGroup:
Public Member Functions | |
| RotorGroup (const MolAtom &at1, const MolAtom &at2) | |
| Constructor, with the two atoms around which the rotation shall be made. More... | |
Public Attributes | |
| const MolAtom * | mpAtom1 |
| The first atom defining the rotation axis. | |
| const MolAtom * | mpAtom2 |
| The second atom defining the rotation axis. | |
| set< MolAtom * > | mvRotatedAtomList |
| The set of atoms that are to be rotated. | |
| REAL | mBaseRotationAmplitude |
| The recommended rotation amplitude, for a base global optimization displacement, to obtain an average 0.1 Angstroem displacement per atom (pi*0.04 by default) More... | |
Detailed Description
Defines a group of atoms which can be rotated around an axis defined by two other atoms.
Definition at line 1234 of file Molecule.h.
Constructor & Destructor Documentation
Constructor, with the two atoms around which the rotation shall be made.
The list of atoms to be rotated is initially empty.
Definition at line 5333 of file Molecule.cpp.
Member Data Documentation
| REAL ObjCryst::Molecule::RotorGroup::mBaseRotationAmplitude |
The recommended rotation amplitude, for a base global optimization displacement, to obtain an average 0.1 Angstroem displacement per atom (pi*0.04 by default)
This is learnt at the beginning of an optimization, i.e. in Molecule::BuildRotorGroup()
Definition at line 1253 of file Molecule.h.
The documentation for this struct was generated from the following files:
