BALL::VIEW::MolecularDynamicsDialog Class Reference
[QT Dialogs]

#include <BALL/VIEW/DIALOGS/molecularDynamicsDialog.h>

Inheritance diagram for BALL::VIEW::MolecularDynamicsDialog:

[legend]

List of all members.

Public Slots
virtual void	accept ()
Public Member Functions
	MolecularDynamicsDialog (QWidget *parent=NULL, const char *name="MolecularDynamicsDialog")
virtual	~MolecularDynamicsDialog ()
float	getSimulationTime () const
Size	getNumberOfSteps () const
void	setNumberOfSteps (Size steps)
void	setTimeStep (float time)
float	getTimeStep () const
bool	useMicroCanonical () const
void	setMicroCanonical (bool state)
void	setTemperature (float temperature)
float	getTemperature () const
String	getDCDFile () const
void	setDCDFile (const String &name)
Size	getStepsBetweenRefreshs () const
void	setAmberDialog (AmberConfigurationDialog *amber_dialog)
void	setCharmmDialog (CharmmConfigurationDialog *charmm_dialog)
void	setMMFF94Dialog (MMFF94ConfigurationDialog *dialog)
void	selectForceField (Position nr)
	Select the forcefield, nr are the enum values in MolecularStructure.
Position	selectedForceField () const
	Return the ID of the selected forcefield (see enum values in MolecularStructure).
Protected Slots
virtual void	enableDCDFileSelected ()
void	advancedOptions ()
void	chooseDCDFile ()
void	timeChanged ()
Private Attributes
AmberConfigurationDialog *	amber_dialog_
CharmmConfigurationDialog *	charmm_dialog_
MMFF94ConfigurationDialog *	mmff_dialog_

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Detailed Description

Dialog for performing MD simulations

Definition at line 29 of file molecularDynamicsDialog.h.

---

Constructor & Destructor Documentation

BALL::VIEW::MolecularDynamicsDialog::MolecularDynamicsDialog	(	QWidget *	parent = NULL,
		const char *	name = "MolecularDynamicsDialog"
	)

virtual BALL::VIEW::MolecularDynamicsDialog::~MolecularDynamicsDialog

(

)

[virtual]

---

Member Function Documentation

virtual void BALL::VIEW::MolecularDynamicsDialog::accept

(

)

[virtual, slot]

void BALL::VIEW::MolecularDynamicsDialog::advancedOptions

(

)

[protected, slot]

void BALL::VIEW::MolecularDynamicsDialog::chooseDCDFile

(

)

[protected, slot]

virtual void BALL::VIEW::MolecularDynamicsDialog::enableDCDFileSelected

(

)

[protected, virtual, slot]

String BALL::VIEW::MolecularDynamicsDialog::getDCDFile

(

)

const

Size BALL::VIEW::MolecularDynamicsDialog::getNumberOfSteps

(

)

const

float BALL::VIEW::MolecularDynamicsDialog::getSimulationTime

(

)

const

Size BALL::VIEW::MolecularDynamicsDialog::getStepsBetweenRefreshs

(

)

const

float BALL::VIEW::MolecularDynamicsDialog::getTemperature

(

)

const

float BALL::VIEW::MolecularDynamicsDialog::getTimeStep

(

)

const

Position BALL::VIEW::MolecularDynamicsDialog::selectedForceField

(

)

const

Return the ID of the selected forcefield (see enum values in MolecularStructure).

void BALL::VIEW::MolecularDynamicsDialog::selectForceField

(

Position

nr

)

Select the forcefield, nr are the enum values in MolecularStructure.

void BALL::VIEW::MolecularDynamicsDialog::setAmberDialog

(

AmberConfigurationDialog *

amber_dialog

)

void BALL::VIEW::MolecularDynamicsDialog::setCharmmDialog

(

CharmmConfigurationDialog *

charmm_dialog

)

void BALL::VIEW::MolecularDynamicsDialog::setDCDFile

(

const String &

name

)

void BALL::VIEW::MolecularDynamicsDialog::setMicroCanonical

(

bool

state

)

void BALL::VIEW::MolecularDynamicsDialog::setMMFF94Dialog

(

MMFF94ConfigurationDialog *

dialog

)

void BALL::VIEW::MolecularDynamicsDialog::setNumberOfSteps

(

Size

steps

)

void BALL::VIEW::MolecularDynamicsDialog::setTemperature

(

float

temperature

)

void BALL::VIEW::MolecularDynamicsDialog::setTimeStep

(

float

time

)

void BALL::VIEW::MolecularDynamicsDialog::timeChanged

(

)

[protected, slot]

bool BALL::VIEW::MolecularDynamicsDialog::useMicroCanonical

(

)

const

---

Member Data Documentation

AmberConfigurationDialog* BALL::VIEW::MolecularDynamicsDialog::amber_dialog_ [private]

Definition at line 113 of file molecularDynamicsDialog.h.

CharmmConfigurationDialog* BALL::VIEW::MolecularDynamicsDialog::charmm_dialog_ [private]

Definition at line 114 of file molecularDynamicsDialog.h.

MMFF94ConfigurationDialog* BALL::VIEW::MolecularDynamicsDialog::mmff_dialog_ [private]

Definition at line 115 of file molecularDynamicsDialog.h.