PROFASI
Version 1.5
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Rigid body rotation of a whole chain. More...
#include <Rotation.hh>
Additional Inherited Members | |
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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 () |
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.