ObjCryst::StretchModeTorsion Struct Reference
Atoms moved when rotated around a bond at0-at1-at2-at3. More...
Inheritance diagram for ObjCryst::StretchModeTorsion:
Collaboration 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 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. | |
Detailed Description
Atoms moved when rotated around a bond at0-at1-at2-at3.This should be merged (or have an inheritance relation) with MolDihedralAngle
Definition at line 566 of file Molecule.h.
Member Function Documentation
| void ObjCryst::StretchModeTorsion::CalcDeriv | ( | const bool | derivllk = true |
) | const [virtual] |
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.
- Parameters:
-
derivllk,: if false, the derivative of the overall llk will not be computed, only the derivative of the atomic positions.
Implements ObjCryst::StretchMode.
Definition at line 1445 of file Molecule.cpp.
Member Data Documentation
The (optional) bond angle restraint which this stretch mode should respect.
The mpAtom1 and mpAtom2 must be the central atoms of this restraint.
Definition at line 587 of file Molecule.h.
The documentation for this struct was generated from the following files:
