ObjCryst::RigidGroup Class Reference
Rigid groups of atoms inside a molecule. More...
Inheritance diagram for ObjCryst::RigidGroup:
Collaboration diagram for ObjCryst::RigidGroup:
Public Member Functions | |
| std::string | GetName () const |
| size_t | int_ptr () const |
| Access to the integer address of this object, for unique identification from python. | |
Public Attributes | |
| Quaternion | mQuat |
| The unit quaternion defining the orientation - this is used during optimizations to rotate all atoms as a group. More... | |
| REAL | mX |
| The translation of all the atoms as a group The values will be resetted whenever entering or leaving an optimization. | |
| REAL | mY |
| REAL | mZ |
| std::set< unsigned int > | mvIdx |
| Temporary list of the atoms indices in the molecule, used during optimization This is created in Molecule::BeginOptimization() | |
Detailed Description
Rigid groups of atoms inside a molecule.
These atoms can be moved as a group using one rotation and one translation.
- Warning
- : the rotation (quaternion) and translation parameters are not saved or displayed, so any time this must be done Molecule::ResetRigidGroupsPar() must be called beforehand - this will use the rotation and translation parameters to generate the final atomic coordinates, and reset mQuat,mX,mY and mZ.
Definition at line 526 of file Molecule.h.
Member Data Documentation
◆ mQuat
|
mutable |
The unit quaternion defining the orientation - this is used during optimizations to rotate all atoms as a group.
The quaternion does not give an absolute position - its value will be resetted whenever entering or leaving an optimization.
Definition at line 534 of file Molecule.h.
The documentation for this class was generated from the following files:
