Inheritance diagram for ObjCryst::StretchModeTorsion:
Public Member Functions | |
StretchModeTorsion (MolAtom &at1, MolAtom &at2, const MolDihedralAngle *pDihedralAngle) | |
Constructor If pDihedralAngle!=0, the dihedral angle length restraint is respected. | |
virtual | ~StretchModeTorsion () |
virtual void | CalcDeriv (const bool derivllk=true) const |
Calculate the derivative of the Molecule's Log(likelihood) and atomic positions versus a change of the bond length. | |
virtual void | Print (ostream &os, bool full=true) const |
Print one-line list of atoms moved. | |
virtual void | Stretch (const REAL change) |
Move the atoms according to this mode. | |
virtual void | RandomStretch (const REAL amplitude) |
Move the atoms according to this mode, randomly. | |
Public Attributes | |
MolAtom * | mpAtom1 |
The first atom. | |
MolAtom * | mpAtom2 |
The second atom. | |
const MolDihedralAngle * | mpDihedralAngle |
The (optional) bond angle restraint which this stretch mode should respect. | |
set< MolAtom * > | mvRotatedAtomList |
The set of atoms that are to be rotated around at1-at2. |
This should be merged (or have an inheritance relation) with MolDihedralAngle
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Constructor If pDihedralAngle!=0, the dihedral angle length restraint is respected.
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Calculate the derivative of the Molecule's Log(likelihood) and atomic positions versus a change of the bond length. The result is stored in mLLKDeriv and mLLKDerivXYZ, as well as in the various lists of restraints broken by this mode.
Implements ObjCryst::StretchMode. |
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Print one-line list of atoms moved.
Implements ObjCryst::StretchMode. |
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Move the atoms according to this mode, randomly.
Implements ObjCryst::StretchMode. |
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Move the atoms according to this mode.
Implements ObjCryst::StretchMode. |
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The first atom.
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The second atom.
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The (optional) bond angle restraint which this stretch mode should respect. The mpAtom1 and mpAtom2 must be the central atoms of this restraint. |
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The set of atoms that are to be rotated around at1-at2.
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