ObjCryst::WXMolecule Class Reference

wxCryst class for Molecule objects More...

Inheritance diagram for ObjCryst::WXMolecule:

[legend]Collaboration diagram for ObjCryst::WXMolecule:

[legend]List of all members.

Public Member Functions
	WXMolecule (wxWindow *parent, Molecule *)
virtual	~WXMolecule ()
void	OnMenuOptimizeConformation (wxCommandEvent &WXUNUSED(event))
void	OnMenuPrintRestraintStatus (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	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	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	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.
virtual void	UpdateUI (const bool mutexlock=false)
	Update the User Interface, if necessary.
virtual bool	Enable (bool enable=true)
Private Attributes
Molecule *	mpMolecule
WXMolScrolledWindow *	mpAtomWin
WXMolScrolledWindow *	mpBondWin
WXMolScrolledWindow *	mpAngleWin
WXMolScrolledWindow *	mpDihedralAngleWin
WXMolScrolledWindow *	mpRigidGroupWin
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.
WXFieldChoice *	mpFieldCenterAtom
	Center atom.

---

Detailed Description

wxCryst class for Molecule objects

---

Constructor & Destructor Documentation

ObjCryst::WXMolecule::WXMolecule (  wxWindow *  parent, Molecule *  )

virtual ObjCryst::WXMolecule::~WXMolecule (   )  [virtual]

---

Member Function Documentation

virtual 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.

virtual bool ObjCryst::WXMolecule::Enable (  bool  enable = true  )  [virtual]

Reimplemented from ObjCryst::WXCrystObj.

void ObjCryst::WXMolecule::NotifyDeleteListWin (  WXMolScrolledWindow *  win  )

Notify that either the bond, bond angle or dihedral angle list window has been destroyed.

void ObjCryst::WXMolecule::OnChangeCenterAtom (  wxCommandEvent &  event  )

void ObjCryst::WXMolecule::OnEditGridAtom (  wxGridEvent &  e  )

void ObjCryst::WXMolecule::OnEditGridBondAngle (  wxGridEvent &  e  )

void ObjCryst::WXMolecule::OnEditGridBondLength (  wxGridEvent &  e  )

void ObjCryst::WXMolecule::OnEditGridDihedralAngle (  wxGridEvent &  e  )

void ObjCryst::WXMolecule::OnEditGridRigidGroup (  wxGridEvent &  e  )

void ObjCryst::WXMolecule::OnMenuAddAngle (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuAddAtom (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuAddBond (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuAddDihedralAngle (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuAddRigidGroup (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuExport2ZMatrix (  wxCommandEvent &  event  )

void ObjCryst::WXMolecule::OnMenuOptimizeConformation (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuPrintRestraintStatus (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuRemoveAngle (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuRemoveAtom (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuRemoveBond (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuRemoveDihedralAngle (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuRemoveRigidGroup (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuRigidfyWithDihedralAngles (  wxCommandEvent &  WXUNUSED(event)  )

void ObjCryst::WXMolecule::OnMenuSetDeltaSigma (  wxCommandEvent &  event  )

void ObjCryst::WXMolecule::OnMenuSetLimits (  wxCommandEvent &  event  )

void ObjCryst::WXMolecule::OnMenuShowRestraintWindow (  wxCommandEvent &  event  )

void ObjCryst::WXMolecule::OnMenuTest (  wxCommandEvent &  event  )

virtual 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.

---

Member Data Documentation

bool ObjCryst::WXMolecule::mIsSelfUpdating [private]

Flag to indicate whether we are updating values in the wxGrid data. (enabled in wxMolecule::UpdateUI()).

WXMolScrolledWindow* ObjCryst::WXMolecule::mpAngleWin [private]

WXMolScrolledWindow* ObjCryst::WXMolecule::mpAtomWin [private]

WXMolScrolledWindow* ObjCryst::WXMolecule::mpBondWin [private]

WXMolScrolledWindow* ObjCryst::WXMolecule::mpDihedralAngleWin [private]

WXFieldChoice* ObjCryst::WXMolecule::mpFieldCenterAtom [private]

Center atom.

Molecule* ObjCryst::WXMolecule::mpMolecule [private]

WXMolScrolledWindow* ObjCryst::WXMolecule::mpRigidGroupWin [private]

std::list<CellAtom> ObjCryst::WXMolecule::mvpAtom [private]

Displayed list of atoms.

std::list<CellBond> ObjCryst::WXMolecule::mvpBond [private]

Displayed list of bonds, in the order they appear.

std::list<CellBondAngle> ObjCryst::WXMolecule::mvpBondAngle [private]

Displayed list of bond angle.

std::list<CellDihedralAngle> ObjCryst::WXMolecule::mvpDihedralAngle [private]

Displayed list of Dihedral angles.

std::list<CellRigidGroup> ObjCryst::WXMolecule::mvpRigidGroup [private]

Displayed list of Dihedral angles.

---

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

• wxMolecule.h

---