BALL::HBondShiftProcessor Class Reference
[Shift modules]

Shift assignment processor implementing the effect of hydrogen bonds. More...

#include <HBondShiftProcessor.h>

Inheritance diagram for BALL::HBondShiftProcessor:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	HBondShiftProcessor ()
	Default constructor.
	HBondShiftProcessor (const HBondShiftProcessor &processor)
	Copy constructor.
virtual	~HBondShiftProcessor ()
	Destructor.
Accessors
virtual void	init ()
	Initialization method.
Processor specific funtions.
virtual bool	start ()
	Processor start method.
virtual Processor::Result	operator() (Composite &composite)
	operator ().
virtual bool	finish ()
	Finish method.
Static Public Attributes
Enums and Constants
static const char *	PROPERTY__HBOND_SHIFT
Protected Attributes
std::list< Atom * >	donor_list_
	list of HBond donors collected by operator ()
std::list< Atom * >	acceptor_list_
	list of HBond acceptors collected by operator ()
float	a_
	slope of the linear relation for the chemical shift.
float	b_
	zero value of the linear relation for the chemical shift.
float	minimum_bond_length_
	minimum distance for an HBond.
float	maximum_bond_length_
	maximum distance for an HBond.

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Detailed Description

Shift assignment processor implementing the effect of hydrogen bonds.

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Member Function Documentation

virtual bool BALL::HBondShiftProcessor::finish

(

)

[virtual]

Finish method.

This method performs the chemical shift calculation. For each donor in donor_list_ , it looks for acceptors in the acceptor_list_ that lie inside a spherical shell of inner radius minimum_bond_length_ and outer radius maximum_bond_length_ with the donor in its center. Then, it calculates the bond length $x$ and calculates the chemical shift as $ delta_{HBond} = a*x + b $ The chemical shift is stored in the {acceptor} atom using the named property ShiftModule::PROPERTY__SHIFT and in the named property PROPERTY__HBOND_SHIFT .

Returns:

bool, false if parameters_ == 0

Reimplemented from BALL::ShiftModule.

virtual void BALL::HBondShiftProcessor::init

(

)

[virtual]

Initialization method.

This method reads the parameter section "HBondEffect" and parses its contents. This section contains the parameters used to calculate the contribution of a hydrogen bond to the chemical shift. Right now, it is assumed that the effect is linear in the bond length and the slope a and the shift b are universal, that is the same for all kinds of hydrogen bonds.

Reimplemented from BALL::ShiftModule.

virtual Processor::Result BALL::HBondShiftProcessor::operator()

(

Composite &

composite

)

[virtual]

operator ().

This method adds all acceptors to the acceptor_list_ and all donors to the donor_list_.

Reimplemented from BALL::UnaryProcessor< Composite >.