Inheritance diagram for ObjCryst::StretchModeBondAngle:
Public Member Functions | |
StretchModeBondAngle (MolAtom &at0, MolAtom &at1, MolAtom &at2, const MolBondAngle *pBondAngle) | |
Constructor If pBondAngle!=0, the bond angle length restraint is respected. | |
virtual | ~StretchModeBondAngle () |
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 * | mpAtom0 |
The first atom. | |
MolAtom * | mpAtom1 |
The second atom. | |
MolAtom * | mpAtom2 |
The third atom. | |
const MolBondAngle * | mpBondAngle |
The (optional) bond angle restraint which this stretch mode should respect. | |
set< MolAtom * > | mvRotatedAtomList |
The set of atoms that are to be rotated around the direction going through at1 and perpendicular to the at0-at1-at2 plane. |
This should be merged (or have an inheritance relation) with MolBondAngle.
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Constructor If pBondAngle!=0, the bond 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 third atom.
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The (optional) bond angle restraint which this stretch mode should respect.
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The set of atoms that are to be rotated around the direction going through at1 and perpendicular to the at0-at1-at2 plane.
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