Rigid body rotation of a whole chain. More...
#include <Rotation.hh>
Inheritance diagram for prf::Rotation:
Additional Inherited Members | |
 Public Member Functions inherited from prf::Update | |
| void | set_RandomNumberGenerator (RandomNumberBase *rn) |
| An update needs a random number generator. | |
| void | set_sequencial_sweep (bool sw=true) |
| Sweep through the DOFs sequencially rather than randomly. | |
| void | connect (Population *pl) |
| An update must be connected with a population. | |
| virtual void | init () |
| Initialize update for use. | |
| int | perform (int itm) |
| Make a move in the conformation space. | |
| virtual int | accept () |
| Finalizes a proposed update. | |
| virtual int | revert () |
| Reverts the proposed update. | |
| virtual void | print_setup (std::string &st) |
| Print info about any departure from default behaviour. | |
| size_t | n_relevant_dof () const |
| The number of DOF in the system which may be touched by the update. | |
| double | get_weight_of_dof (int idof) |
| Weight of a particular DOF. | |
| void | set_weight_of_dof (int idof, double vl) |
| Set weight of a DOF. | |
| virtual void | configure (prf_xml::XML_Node *nd) |
| Configure update using options provided in an XML node. | |
| size_t | get_site_of_dof (DOF_Info &dof) |
| get site index of a given DOF | |
| bool | sidechain_update () const |
| bool | rigid_chain_update () const |
| bool | backbone_update () const |
| bool | multichain_update () const |
| bool | local_update () const |
| unsigned | num_changes () |
| dof_change_type & | change (unsigned i) |
| void | current_atoms (int &istr, int &iend) |
| The first and last atoms affected by the update. | |
| int | begin_atom () |
| First affected atom. | |
| int | end_atom () |
| One past the last atom, like the end() in standard containers. | |
| int | begin_flexible_part () |
| Start of the flexible part of the update. | |
| int | end_flexible_part () |
| End of the flexible part, once again, one past the last ... | |
| virtual double | intrinsic_weight () const |
| Additional weight for Metropolis-Hastings updates. | |
| int | n_residue_rigid_ranges () const |
| Makes list of ranges of changed residues. | |
| void | residue_rigid_range (int i, int &r1, int &r2) |
| i'th rigid range returned as ligand indices in r1 and r2 | |
|
std::vector< std::pair< int, int > > * | residue_rigid_ranges () |
| Pointer to the vector of rigid ranges. | |
| int | n_atom_rigid_ranges () const |
| void | atom_rigid_range (int i, int &r1, int &r2) |
|
std::vector< std::pair< int, int > > * | atom_rigid_ranges () |
Detailed Description
Rotates the whole chain by a random angle, about its center of mass. Normally this would not change the energy in a single chain system, unless there is some external field. We have used it mostly for multiple-chain systems.
The documentation for this class was generated from the following files:
- model/Updates/Rotation.hh
- model/Updates/Rotation.cc