BALL::MMFF94AtomTypeEquivalences Class Reference
[MMFF94 Force Field.]

#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>

Inheritance diagram for BALL::MMFF94AtomTypeEquivalences:
Inheritance graph
[legend]

List of all members.

Public Member Functions

 MMFF94AtomTypeEquivalences ()
 MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy)
 ~MMFF94AtomTypeEquivalences ()
void clear ()
 Clear method.
Index getEquivalence (Position original, Position number) const

Protected Member Functions

virtual bool setup_ (const vector< vector< String > > &)

Protected Attributes

vector< vector< Position > > equivalences_
vector< Stringnames_
vector< boolexists_

Detailed Description

MMFF94 equivalences for atom types (see MMFFDEF.PAR)

Definition at line 86 of file MMFF94Parameters.h.


Constructor & Destructor Documentation

BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences (  ) 
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences ( const MMFF94AtomTypeEquivalences to_copy  ) 
BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences (  ) 

Member Function Documentation

void BALL::MMFF94AtomTypeEquivalences::clear (  )  [virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

Index BALL::MMFF94AtomTypeEquivalences::getEquivalence ( Position  original,
Position  number 
) const

Get an equivalence atom type for the given atom type.

Parameters:
number between 1 and 4, 4 is the most general equivalence
Returns:
Index -1 if no equivalence found
virtual bool BALL::MMFF94AtomTypeEquivalences::setup_ ( const vector< vector< String > > &   )  [protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.


Member Data Documentation

Definition at line 113 of file MMFF94Parameters.h.

Definition at line 115 of file MMFF94Parameters.h.

Definition at line 114 of file MMFF94Parameters.h.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Defines
Generated by  doxygen 1.6.3