BALL::DNAMutator Class Reference

#include <BALL/STRUCTURE/DNAMutator.h>

Inheritance diagram for BALL::DNAMutator:

Public Types
enum	MatchingMode { MINIMUM_ANGLE, MATCH_TORSION }
Public Types inherited from BALL::Mutator
enum	MutatorOptions { NONE = 0, OPTIMIZE = 1 }

Public Member Functions
	DNAMutator (EnergyMinimizer *mini=NULL, ForceField *ff=NULL, FragmentDB *frag=NULL)
	~DNAMutator ()
virtual void	setup ()
void	setMinimizer (EnergyMinimizer *mini)
void	setForceField (ForceField *ff)
void	setMaxOptimizationSteps (Size steps)
void	setUsedProperty (Property p)
bool	optimize ()
void	setStrands (Chain *s1, Chain *s2)
void	setFirstStrand (Chain *s1)
void	setSecondStrand (Chain *s2)
void	setNucleotideMapping (const NucleotideMapping &bij)
void	addMutation (Index i, const String &new_frag_name)
void	clearMutations ()
void	setMatchingMode (MatchingMode mmode)
Public Member Functions inherited from BALL::Mutator
	Mutator (FragmentDB *db=0)
virtual	~Mutator ()
void	setFragmentDB (FragmentDB *db)
void	mutate (MutatorOptions opts=NONE)

Protected Member Functions
virtual void	mutate_impl_ (MutatorOptions opt)

Additional Inherited Members
Protected Attributes inherited from BALL::Mutator
FragmentDB *	db_

Detailed Description

Definition at line 30 of file DNAMutator.h.

Member Enumeration Documentation

enum BALL::DNAMutator::MatchingMode

This controls how a purine and pyrimidine base are matched onto each other

Enumerator
MINIMUM_ANGLE	Use a minimum angle criterion and try out which conformation fits best.
MATCH_TORSION	Set the torsion angle of the sugar-base connection in the new base to the torsion angle found in the second base

Definition at line 36 of file DNAMutator.h.

Constructor & Destructor Documentation

BALL::DNAMutator::DNAMutator	(	EnergyMinimizer *	mini = NULL,
		ForceField *	ff = NULL,
		FragmentDB *	frag = NULL
	)

Constructs a DNAMutator

Parameters

frag	A FragmentDB instance that shall be used to obtain structure of the new bases. If nothing or NULL is passed a default FragmentDB is used. The FragmentDB is initialized as needed causing a short delay when mutating the first base. If you do not want this either pass a valid FragmentDB instance or call DNAMutator::setup() prior to using. You can set a new FragmentDB using DNAMutator::setFragmentDB()
mini	The minimizer that shall be used for optimization of the mutated base. If nothing or NULL is passed optimization is disabled. You can pass a new minimizer anytime using DNAMutator::setMinimizer().
ff	The forcefield that should be used in conjunction with the minimizer You can set a new forcefield anytime using DNAMutator::setForceField().

See also

DNAMutator::setup(), DNAMutator::setFragmentDB(), DNAMutator::setMinimizer() DNAMutator::setForceField()

BALL::DNAMutator::~DNAMutator

(

)

The destructor of the DNAMutator; Deletes the FragmentDB instance iff it has been auto generated

Member Function Documentation

void BALL::DNAMutator::addMutation ( Index  i, const String &  new_frag_name  )

virtual

Implements Mutator::addMutation.

See also

Mutator::addMutation

Exceptions

Exception::NotInitialized	This exception is thrown when the first DNA strand has not been set.
Exception::IndexOverflow	If the specified index is larger than the number of bases in the first strand, an exception is raised.

Implements BALL::Mutator.

void BALL::DNAMutator::clearMutations ( )

virtual

Clears the already specified mutations.

Implements BALL::Mutator.

virtual void BALL::DNAMutator::mutate_impl_ ( MutatorOptions  opt )

protectedvirtual

Implements BALL::Mutator.

bool BALL::DNAMutator::optimize ( )

virtual

This function optimizes the new bases. Inherited from Mutator. Calling it before mutate will have no effect.

Returns

true if the optimization was successful false otherwise.

Implements BALL::Mutator.

void BALL::DNAMutator::setFirstStrand

(

Chain *

s1

)

Sets the first strand. If the second strand is already specified, this will lead to the computation of a NucleotideMapping using NucleotideMapping::assignNaively

See also

NucleotideMapping::assignNaively

void BALL::DNAMutator::setForceField

(

ForceField *

ff

)

Set a new ForceField instance that is used in conjunction with the minimizer to refine the structure. Even if no minimizer has been passed this force field will be used to calculate the most favourable rotation of the base using a simple heuristic. If you do not want this behaviour pass NULL.

void BALL::DNAMutator::setMatchingMode

(

MatchingMode

mmode

)

Sets the matching heuristic used for aligning a pyrimidine to a purine base. Default is MATCH_TORSION.

void BALL::DNAMutator::setMaxOptimizationSteps

(

Size

steps

)

Controlls maximum number of steps to be used when refining the generated structure via a minimizer.

void BALL::DNAMutator::setMinimizer

(

EnergyMinimizer *

mini

)

Set the current minimizer to mini. Passing NULL will disable minimization.

void BALL::DNAMutator::setNucleotideMapping

(

const NucleotideMapping &

bij

)

Assign a custom NucleotideMapping.

void BALL::DNAMutator::setSecondStrand

(

Chain *

s2

)

Sets the second strand. If the first strand is already specified, this will lead to the computation of a NucleotideMapping using NucleotideMapping::assignNaively

See also

NucleotideMapping::assignNaively

void BALL::DNAMutator::setStrands	(	Chain *	s1,
		Chain *	s2
	)

Sets the first and the second strand. This will lead to the computation of a NucleotideMapping using NucleotideMapping::assignNaively

See also

NucleotideMapping::assignNaively

virtual void BALL::DNAMutator::setup ( )

virtual

Calling this method explicitly circumvents lazy loading of the FragmentDB. This method has no effect if mutate has already been called or if valid instances of the FragmentDB has been passed via the constructor.

Warning

If you called setup() and then set the FragmentDB to NULL via setFragmentDB() you will need to call setup() again in order to prevent lazy loading.

Reimplemented from BALL::Mutator.

void BALL::DNAMutator::setUsedProperty

(

Property

p

)

The DNAMutator internally uses the unnamed property mechanism of the Atoms. This defaults to property Atom::NUMBER_OF_PROPERTIES. If you already use this property in your code you can set another property by passing it to this function.