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. | |
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). |
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Constructor, with the two atoms around which the rotation shall be made. The list of atoms to be rotated is initially empty. |
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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() |
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The first atom defining the rotation axis.
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The second atom defining the rotation axis.
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The set of atoms that are to be rotated.
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