BALL  1.4.1
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Public Member Functions | Protected Member Functions | Protected Attributes
BALL::MMFF94ESParameters Class Reference

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

Inheritance diagram for BALL::MMFF94ESParameters:
BALL::MMFF94ParametersBase

List of all members.

Public Member Functions

 MMFF94ESParameters ()
 Default constructor.
virtual ~MMFF94ESParameters ()
 Destructor.
const MMFF94ESParametersoperator= (const MMFF94ESParameters &param)
 Assignment operator.
virtual void clear ()
 Clear method.
double getPartialCharge (Position at1, Position at2, Position bt) const
bool readEmpiricalParameters (Parameters &p, const String &section) throw (Exception::FileNotFound)
double getPhi (Index atom_type) const
double getPBCI (Index atom_type) const

Protected Member Functions

virtual bool setup_ (const vector< vector< String > > &)
Position getIndex_ (Position at1, Position at2, Position bt) const

Protected Attributes

vector< doubleparameters_
 parameters
vector< doublephis_
vector< doublepbcis_

Detailed Description

MMFF94 parameters for partial charges for electrostatics (see MMFFCHG.PAR MMFFPBCI.PAR)

Definition at line 527 of file MMFF94Parameters.h.


Constructor & Destructor Documentation

Default constructor.

Destructor.


Member Function Documentation

virtual void BALL::MMFF94ESParameters::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

Position BALL::MMFF94ESParameters::getIndex_ ( Position  at1,
Position  at2,
Position  bt 
) const [protected]

Get the partial charge increment for the two atom types and the bond type. The increment is for the atom with atom type at1. 99 is return if no increment could be calculated.

const MMFF94ESParameters& BALL::MMFF94ESParameters::operator= ( const MMFF94ESParameters param)

Assignment operator.

virtual bool BALL::MMFF94ESParameters::setup_ ( const vector< vector< String > > &  ) [protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.


Member Data Documentation

parameters

Definition at line 570 of file MMFF94Parameters.h.

Definition at line 570 of file MMFF94Parameters.h.

Definition at line 570 of file MMFF94Parameters.h.

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