wxCryst class for Molecule objects More...

Inheritance diagram for ObjCryst::WXMolecule:

Collaboration diagram for ObjCryst::WXMolecule:

Classes
struct	CellAtom
	Structure to store the Atom parameters. More...

struct	CellBond
	Structure to store the bond current values. More...

struct	CellBondAngle
	Structure to store the bond angles current values. More...

struct	CellDihedralAngle
	Structure to store the dihedral angles current values. More...

struct	CellRigidGroup

Public Member Functions
	WXMolecule (wxWindow parent, Molecule )

void	OnMenuOptimizeConformation (wxCommandEvent &WXUNUSED(event))

void	OnMenuPrintRestraintStatus (wxCommandEvent &WXUNUSED(event))

void	OnMenuExportRestraints (wxCommandEvent &WXUNUSED(event))

void	OnMenuAddAtom (wxCommandEvent &WXUNUSED(event))

void	OnMenuAddBond (wxCommandEvent &WXUNUSED(event))

void	OnMenuAddAngle (wxCommandEvent &WXUNUSED(event))

void	OnMenuAddDihedralAngle (wxCommandEvent &WXUNUSED(event))

void	OnMenuAddRigidGroup (wxCommandEvent &WXUNUSED(event))

void	OnMenuAddNonFlipAtom (wxCommandEvent &WXUNUSED(event))

void	OnMenuRigidfyWithDihedralAngles (wxCommandEvent &WXUNUSED(event))

void	OnMenuRemoveAtom (wxCommandEvent &WXUNUSED(event))

void	OnMenuRemoveBond (wxCommandEvent &WXUNUSED(event))

void	OnMenuRemoveAngle (wxCommandEvent &WXUNUSED(event))

void	OnMenuRemoveDihedralAngle (wxCommandEvent &WXUNUSED(event))

void	OnMenuRemoveNonFlipAtom (wxCommandEvent &WXUNUSED(event))

void	OnMenuRemoveRigidGroup (wxCommandEvent &WXUNUSED(event))

void	OnMenuSetLimits (wxCommandEvent &event)

void	OnMenuShowRestraintWindow (wxCommandEvent &event)

void	OnMenuSetDeltaSigma (wxCommandEvent &event)

void	OnChangeCenterAtom (wxCommandEvent &event)

void	OnEditGridAtom (wxGridEvent &e)

void	OnEditGridBondLength (wxGridEvent &e)

void	OnEditGridBondAngle (wxGridEvent &e)

void	OnEditGridDihedralAngle (wxGridEvent &e)

void	OnEditGridRigidGroup (wxGridEvent &e)

void	OnMenuExport2ZMatrix (wxCommandEvent &event)

void	OnMenuTest (wxCommandEvent &event)

void	OnMenuMDTest (wxCommandEvent &event)

void	OnMenuRotate (wxCommandEvent &event)

void	NotifyDeleteListWin (WXMolScrolledWindow *win)
	Notify that either the bond, bond angle or dihedral angle list window has been destroyed.

virtual void	CrystUpdate (const bool updateUI=false, const bool mutexlock=false)
	Get new values to be displayed from the underlying object, and raise flag if an UI update is necessary. More...

virtual void	UpdateUI (const bool mutexlock=false)
	Update the User Interface, if necessary. More...

virtual bool	Enable (bool enable=true)

Public Member Functions inherited from ObjCryst::WXScatterer
	WXScatterer (wxWindow parent, Scatterer )

Public Member Functions inherited from ObjCryst::WXRefinableObj
	WXRefinableObj (wxWindow parent, RefinableObj )

virtual bool	OnChangeName (const int id)
	When a WXFieldName has been changed by the user, it is handled here. More...

void	OnMenuSave (wxCommandEvent &WXUNUSED(event))

void	OnMenuLoad (wxCommandEvent &WXUNUSED(event))

void	OnMenuFixAllPar (wxCommandEvent &WXUNUSED(event))

void	OnMenuUnFixAllPar (wxCommandEvent &WXUNUSED(event))

void	OnMenuParRandomize (wxCommandEvent &WXUNUSED(event))

virtual void	OnUpdateUI (wxUpdateUIEvent &event)

Public Member Functions inherited from ObjCryst::WXCrystObj
	WXCrystObj (wxWindow *parent, int orient=wxHORIZONTAL, bool showName=true)
	Constructor, with a.

void	OnToggleCollapse (wxCommandEvent &WXUNUSED(event))
	Only display the title, and collapse everything else. More...

virtual void	OnEnable (wxUpdateUIEvent &event)

virtual void	AddChild (WXCrystObjBasic *pChild, bool doBottomLayout=true)
	Notify that a new children has been added, also adding it to the correct sizer (which can be the top sizer or not). More...

Public Member Functions inherited from ObjCryst::WXCrystObjBasic
	WXCrystObjBasic (wxWindow *parent)
	Constructor.

virtual	~WXCrystObjBasic ()
	Destructor.

	wxDEPRECATED (virtual void BottomLayout(WXCrystObjBasic *pChild))
	Redo the Layout for the object and ask parent to take it into account. More...

void	AddedToList (WXCrystObjBasicList *list)

void	RemovedFromList (WXCrystObjBasicList *list)

virtual bool	Layout ()

virtual void	SetToolTip (const wxString &tip)
	Set tooltip for this window. More...

Private Attributes
Molecule *	mpMolecule

WXMolScrolledWindow *	mpAtomWin

WXMolScrolledWindow *	mpBondWin

WXMolScrolledWindow *	mpAngleWin

WXMolScrolledWindow *	mpDihedralAngleWin

WXMolScrolledWindow *	mpRigidGroupWin

WXMolScrolledWindow *	mpNonFlipAtomWin

std::list< CellAtom >	mvpAtom
	Displayed list of atoms.

std::list< CellBond >	mvpBond
	Displayed list of bonds, in the order they appear.

std::list< CellBondAngle >	mvpBondAngle
	Displayed list of bond angle.

std::list< CellDihedralAngle >	mvpDihedralAngle
	Displayed list of Dihedral angles.

std::list< CellRigidGroup >	mvpRigidGroup
	Displayed list of Dihedral angles.

bool	mIsSelfUpdating
	Flag to indicate whether we are updating values in the wxGrid data. More...

WXFieldChoice *	mpFieldCenterAtom
	Center atom.

Additional Inherited Members
Protected Attributes inherited from ObjCryst::WXScatterer
Scatterer *	mpScatterer

Protected Attributes inherited from ObjCryst::WXRefinableObj
WXCrystMenuBar *	mpMenuBar

Protected Attributes inherited from ObjCryst::WXCrystObj
wxBoxSizer *	mpTopSizer
	Top sizer including the title and WXCrystObj::mpSizer.

wxBoxSizer *	mpSizer
	Sizer including all sub-objects.

WXFieldName *	mpWXTitle
	The title.

bool	mIsExpanded
	To be used for collapsing the sub-objects.

WXCrystObjBasicList	mList
	All windows but the title and collapse button are in this list.

wxButton *	mpCollapseButton
	The collapse button.

Protected Attributes inherited from ObjCryst::WXCrystObjBasic
WXCrystObjBasic *	mWXCrystParent
	Parent, if a WXCrystObjBasic itself.

bool	mIsShown
	Is the the window currently shown ?

bool	mNeedUpdateUI
	Do we need to update the display ?

CrystMutex	mMutex
	Mutex used to lock data when preparing to update the UI in non-main thread.

std::set< WXCrystObjBasicList * >	mvpList
	WXCrystObjBasicList which are aware of this object, and which should be told on destruction. More...

Detailed Description

wxCryst class for Molecule objects

Definition at line 127 of file wxMolecule.h.

Member Function Documentation

void ObjCryst::WXMolecule::CrystUpdate	(	const bool	updateUI = `false`,
		const bool	mutexlock = `false`
	)

virtual

Get new values to be displayed from the underlying object, and raise flag if an UI update is necessary.

The actual GUI update is not made here. UpdateUI() should be called separately, from the main thread.

Parameters

updateUI	if true, this will call UpdateUI, either directly (if in the main thread), or by sending a message.
mutexlock	if true, a Mutex will be used to lock the data shared between main and background thread. The idea is to only use a few Mutexes to lock data from the top objects (wxRefinableObj,...), when calling CrystUpdate() and UpdateUI(). As sub-objects (WXField,...) are only updated from within a top object, the mutex lock in the top object will also lock the data in the sub-objects.

Reimplemented from ObjCryst::WXRefinableObj.

Definition at line 2334 of file wxMolecule.cpp.

void ObjCryst::WXMolecule::UpdateUI ( const bool mutexlock = false )

virtual

Update the User Interface, if necessary.

Parameters

mutexlock if true, a Mutex will be used to lock the data shared between main and background thread.

The idea is to only use a few Mutexes to lock data from the top objects (wxRefinableObj,...), when calling CrystUpdate() and UpdateUI(). As sub-objects (WXField,...) are only updated from within a top object, the mutex lock in the top object will also lock the data in the sub-objects.

Reimplemented from ObjCryst::WXRefinableObj.

Definition at line 2946 of file wxMolecule.cpp.

Member Data Documentation

bool ObjCryst::WXMolecule::mIsSelfUpdating

private

Flag to indicate whether we are updating values in the wxGrid data.

(enabled in wxMolecule::UpdateUI()).

Definition at line 259 of file wxMolecule.h.

The documentation for this class was generated from the following files:

Classes

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

Member Data Documentation