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ObjCryst::WXMolecule Class Reference

wxCryst class for Molecule objects More...

Inheritance diagram for ObjCryst::WXMolecule:
ObjCryst::WXScatterer ObjCryst::WXRefinableObj ObjCryst::WXCrystObj ObjCryst::WXCrystObjBasic

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...

Public Member Functions

 WXMolecule (wxWindow *parent, Molecule *)
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 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.
virtual void UpdateUI (const bool mutexlock=false)
 Update the User Interface, if necessary.
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.
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.
virtual void OnEnable (wxUpdateUIEvent &event)
virtual void BottomLayout (WXCrystObjBasic *pChild)
 Ask for a new Layout with recalculated size hints, because a child has been changed or added.
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).
- Public Member Functions inherited from ObjCryst::WXCrystObjBasic
 WXCrystObjBasic (wxWindow *parent)
 Constructor.
virtual ~WXCrystObjBasic ()
 Destructor.
void AddedToList (WXCrystObjBasicList *list)
void RemovedFromList (WXCrystObjBasicList *list)
virtual bool Layout ()
virtual void SetToolTip (const wxString &tip)
 Set tooltip for this window.

Private Attributes

MoleculempMolecule
WXMolScrolledWindow * mpAtomWin
WXMolScrolledWindow * mpBondWin
WXMolScrolledWindow * mpAngleWin
WXMolScrolledWindow * mpDihedralAngleWin
WXMolScrolledWindow * mpRigidGroupWin
std::list< CellAtommvpAtom
 Displayed list of atoms.
std::list< CellBondmvpBond
 Displayed list of bonds, in the order they appear.
std::list< CellBondAnglemvpBondAngle
 Displayed list of bond angle.
std::list< CellDihedralAnglemvpDihedralAngle
 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.
WXFieldChoicempFieldCenterAtom
 Center atom.

Additional Inherited Members

- Protected Attributes inherited from ObjCryst::WXScatterer
ScatterermpScatterer

Detailed Description

wxCryst class for Molecule objects

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 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()).


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