DdMd::Mask Class Reference

Detailed Description

Set of Atoms for which pair interactions with a parent Atom are "masked".

Each Mask object is associated with one parent Atom. The Mask stores the integer identifiers for a set of Atoms for which non-bonded pair interactions with the parent atom are suppressed, or "masked". These are generally atoms that are directly bonded to the parent Atom, or part of the same Angle or Dihedral group. The Mask is used during construction of a Velet pair list to identify nearby atoms for which pair interactions are suppressed.

Definition at line 31 of file ddMd/chemistry/Mask.h.

#include <Mask.h>

Public Member Functions
	Mask ()
	Constructor. More...
void	clear ()
	Clear the masked set (remove all atoms). More...
void	append (int id)
	Add an Atom to the masked set. More...
bool	isMasked (int id) const
	True if the atom is in the masked set for the parent Atom. More...
int	operator[] (int i) const
	Return value of atom index number i. More...
int	size () const
	Return the number of masked atoms. More...

Constructor & Destructor Documentation

DdMd::Mask::Mask

(

)

Constructor.

Definition at line 20 of file ddMd/chemistry/Mask.cpp.

Member Function Documentation

void DdMd::Mask::clear

(

)

Clear the masked set (remove all atoms).

Definition at line 31 of file ddMd/chemistry/Mask.cpp.

void DdMd::Mask::append

(

int

id

)

Add an Atom to the masked set.

Parameters

id	global index (tag) of atom to be added

Definition at line 42 of file ddMd/chemistry/Mask.cpp.

References isMasked(), and UTIL_THROW.

Referenced by DdMd::ConfigIo::setAtomMasks().

bool DdMd::Mask::isMasked ( int  id ) const

inline

True if the atom is in the masked set for the parent Atom.

Parameters

id	integer id of atom to be tested

Returns

true if atom is masked, false otherwise

Definition at line 93 of file ddMd/chemistry/Mask.h.

Referenced by append(), and DdMd::PairList::build().

int DdMd::Mask::operator[] ( int  i ) const

inline

Return value of atom index number i.

Parameters

i	array index for desired atom index

Definition at line 110 of file ddMd/chemistry/Mask.h.

int DdMd::Mask::size ( ) const

inline

Return the number of masked atoms.

Definition at line 104 of file ddMd/chemistry/Mask.h.

---

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

• ddMd/chemistry/Mask.h
• ddMd/chemistry/Mask.cpp