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gmx::Site Class Reference

#include <gromacs/restraint/restraintmdmodule_impl.h>

Description

Abstraction for a restraint interaction site.

A restraint may operate on a single atom or some other entity, such as a selection of atoms. The Restraint implementation is very independent from how coordinates are provided or what they mean.

First implementation can only represent single atoms in a global context.

Ultimately, this should be replaced with a more universal facility for acting on distributed atom data or simple transformations thereof.

Public Member Functions

 Site (int globalIndex)
 Construct from global atom indices. More...
 
 Site (const Site &site)
 Explicitly define copies. More...
 
Siteoperator= (const Site &)=delete
 Disallow assignment. More...
 
int index () const
 Get the global atom index of an atomic site. More...
 
RVec centerOfMass (const t_commrec &cr, size_t nx, ArrayRef< const RVec > x, double t)
 Get the position of this site at time t. More...
 

Constructor & Destructor Documentation

gmx::Site::Site ( int  globalIndex)
inlineexplicit

Construct from global atom indices.

Parameters
globalIndexAtom index in the global state (as input to the simulation)
gmx::Site::Site ( const Site site)
inline

Explicitly define copies.

Implicit definition is not possible because of the mutex member, and a copy constructor is necessary to use Site in a std::vector. Really, we should make a copy point to the same implementation object to reuse its cache.

Member Function Documentation

RVec gmx::Site::centerOfMass ( const t_commrec &  cr,
size_t  nx,
ArrayRef< const RVec x,
double  t 
)
inline

Get the position of this site at time t.

Parameters
crCommunications record.
nxNumber of locally available atoms (size of local atom data arrays)
xArray of locally available atom coordinates.
tthe current time.
Returns
position vector.
int gmx::Site::index ( ) const
inline

Get the global atom index of an atomic site.

Returns
global index provided at construction.
Site& gmx::Site::operator= ( const Site )
delete

Disallow assignment.

Assignment doesn't make sense because it implies that a site's meaning is fuzzy. If the definition of a site is changing, just make a new site. There's nothing to be gained by reusing one or by creating it uninitialized.


The documentation for this class was generated from the following file: