Scope Functions

The functions detailed in this section enable the user to access information about and change the state of the application through the multiple different available scopes.

Active

void Active(const OEPropDB::OEKey &k)
void Active(unsigned int id, unsigned int conf=UINT_MAX)

Makes the specified object the Active or Focused object in the application. The object is specified by passing either an OEKey object or a unique ID paired with a conformer index (if dealing with multiconformer molecules).

ActiveConformer

unsigned int ActiveConformer()

Returns the index of the currently Active or Focused conformer.

ActiveID

unsigned int ActiveID()

Returns the unique ID associated with the currently Active or Focused object.

ActiveKey

OEPropDB::OEKey ActiveKey()

Returns the unique key associated with the currently Active or Focused object.

ClearActive

void ClearActive()

Clears the active / focused property from the currently active object.

ClearLocked

void ClearLocked()

Clears the locked property from all objects.

ClearMarked

void ClearMarked()

Clears the marked property from all objects.

ClearSelection

void ClearSelection()

Clears the selected property from all objects.

ClearVisible

void ClearVisible()

Clears the visible property from all objects.

ContextClear

void ContextClear()

Clears the context scope.

ContextGet

std::vector<OEPropDB::OEKey> ContextGet()

Returns the list of keys currently contained in the context scope. The “context” scope is used to determine which operations are appropriate for display in the right-click popup menu.

ContextInsert

void ContextInsert(const OEPropDB::OEKey &)
void ContextInsert(const std::vector<OEPropDB::OEKey> &)

Inserts the specified key(s) into the context scope. The “context” scope is used to determine which operations are appropriate for display in the right-click popup menu.

ContextKeysSet

void ContextKeysSet(const OEPropDB::OEKeyGroup &k)
void ContextKeysSet(const std::vector<OEPropDB::OEKey> &keys)

Sets the specified keys to be the “context” keys which are used to determine which operations are appropriate for display in the right-click popup menu.

ContextSet

void ContextSet(const OEPropDB::OEKey &)
void ContextSet(const std::string &prop)
void ContextSet(const std::vector<OEPropDB::OEKey> &)

Sets the specified key(s) to be the “context” keys which are used to determine which operations are appropriate for display in the right-click popup menu.

DefaultScopeGet

unsigned int DefaultScopeGet()

Returns the default scope of operations.

DefaultScopeSet

void DefaultScopeSet(unsigned int scope)

Sets the default scope of operations. Valid parameters are:

  • ActiveScope - operations are performed on the active / focused

    object

  • ActiveThenVisibleScope - operations are performed only on the active /

    focused object; however, if no object has that property, the operations are performed on the visible objects

  • AllScope - operations are performed on all of the currently loaded

    objects

  • BestScope - allows the application to determine the current best scope

    for operations based on the context of the operation

  • MarkedScope - operations are performed on all of the marked objects

  • ScratchScope - operations are performed on all of the objects that were

    added to the scratch scope using the and the functions.

  • SelectedScope - operations are performed only on selected objects

  • VisibleScope - operations are performed on all of the visible objects

GetAllContextKeys

std::vector<OEPropDB::OEKey> GetAllContextKeys()

Returns all of the relevant keys of interest corresponding to the current state of the application.

GetAtomsScoped

std::vector<OEPropDB::OEKey> GetAtomsScoped(unsigned int scope)

Returns a list of all the atom keys in the specified scope.

GetBondsScoped

std::vector<OEPropDB::OEKey> GetBondsScoped(unsigned int scope)

Returns a list of all the bond keys in the specified scope.

GetContoursScoped

std::vector<OEPropDB::OEKey> GetContoursScoped(unsigned int scope)

Returns a list of all the contour keys in the specified scope.

GetGridsScoped

std::vector<OEPropDB::OEKey> GetGridsScoped(unsigned int scope)

Returns a list of all the grid keys in the specified scope.

GetMarkedAtoms

std::vector<OEPropDB::OEKey> GetMarkedAtoms()

Returns a list of keys corresponding to all of the currently marked atoms.

GetMarkedAtomsScoped

std::vector<OEPropDB::OEKey> GetMarkedAtomsScoped(unsigned int scope)

Returns a list of keys corresponding to all of the currently marked atoms that are also in the specified scope.

GetMarkedBonds

std::vector<OEPropDB::OEKey> GetMarkedBonds()

Returns a list of keys corresponding to all of the currently marked bonds.

GetMarkedBondsScoped

std::vector<OEPropDB::OEKey> GetMarkedBondsScoped(unsigned int scope)

Returns a list of keys corresponding to all of the currently marked bonds that are also in the specified scope.

GetMarkedContours

std::vector<OEPropDB::OEKey> GetMarkedContours()

Returns a list of keys corresponding to all of the currently marked contours.

GetMarkedGrids

std::vector<OEPropDB::OEKey> GetMarkedGrids()

Returns a list of keys corresponding to all of the currently marked grids.

GetMarkedMolecules

std::vector<OEPropDB::OEKey> GetMarkedMolecules()

Returns a list of keys corresponding to all of the currently marked molecules.

GetMarkedMonitors

std::vector<OEPropDB::OEKey> GetMarkedMonitors()

Returns a list of keys corresponding to all of the currently marked monitors.

GetMarkedSurfaces

std::vector<OEPropDB::OEKey> GetMarkedSurfaces()

Returns a list of keys corresponding to all of the currently marked surfaces.

GetMoleculesScoped

std::vector<OEPropDB::OEKey> GetMoleculesScoped(unsigned int scope)

Returns a list of all the molecule keys in the specified scope.

GetScoped

std::vector<OEPropDB::OEKey> GetScoped(unsigned int scope)
std::vector<OEPropDB::OEKey> GetScoped(unsigned int scope, unsigned int type)

Returns a list of all the keys in the specified scope. If a type parameter is specified, it will return a list of all keys of that type in the specified scope. The type parameter can be retrieved by calling the GetType method on an OEKey object.

GetSelectedAtom

OEPropDB::OEKey GetSelectedAtom()

Returns a key corresponding to a single selected atom. If multiple atoms are currently selected, this is equivalent to returning the first entry in list returned by .

GetSelectedAtoms

std::vector<OEPropDB::OEKey> GetSelectedAtoms()

Returns a list of keys corresponding to the currently selected atoms.

GetSelectedBond

OEPropDB::OEKey GetSelectedBond()

Returns a key corresponding to a single selected bond. If multiple atoms are currently selected, this is equivalent to returning the first entry in list returned by .

GetSelectedBonds

std::vector<OEPropDB::OEKey> GetSelectedBonds()

Returns a list of keys corresponding to the currently selected bonds.

GetSelectedContours

std::vector<OEPropDB::OEKey> GetSelectedContours()

Returns a list of keys corresponding to the currently selected contours.

GetSelectedGrids

std::vector<OEPropDB::OEKey> GetSelectedGrids()

Returns a list of keys corresponding to the currently selected grids.

GetSelectedMolecules

std::vector<OEPropDB::OEKey> GetSelectedMolecules()

Returns a list of keys corresponding to the currently selected molecules.

GetSelectedMonitors

std::vector<OEPropDB::OEKey> GetSelectedMonitors()

Returns a list of keys corresponding to the currently selected monitors.

GetSelectedSurfaces

std::vector<OEPropDB::OEKey> GetSelectedSurfaces()

Returns a list of keys corresponding to the currently selected surfaces.

GetSurfacesScoped

std::vector<OEPropDB::OEKey> GetSurfacesScoped(unsigned int scope)

Returns a list of all the surface keys in the specified scope.

GetVisibleAtoms

std::vector<OEPropDB::OEKey> GetVisibleAtoms()

Returns a list of all the visible atom keys.

GetVisibleBonds

std::vector<OEPropDB::OEKey> GetVisibleBonds()

Returns a list of all the visible bond keys.

GetVisibleContours

std::vector<OEPropDB::OEKey> GetVisibleContours()

Returns a list of all the visible contour keys.

GetVisibleGrids

std::vector<OEPropDB::OEKey> GetVisibleGrids()

Returns a list of all the visible grid keys.

GetVisibleIDs

std::vector<unsigned int> GetVisibleIDs()

Returns a list of all the IDs for the current set of visible objects.

GetVisibleMolecules

std::vector<OEPropDB::OEKey> GetVisibleMolecules()

Returns a list of all the visible molecule keys.

GetVisibleMonitors

std::vector<OEPropDB::OEKey> GetVisibleMonitors()

Returns a list of all the visible monitor keys.

GetVisibleSurfaces

std::vector<OEPropDB::OEKey> GetVisibleSurfaces()

Returns a list of all the visible surface keys.

IDGet

unsigned int IDGet(const OESystem::OEBase &)

Returns the ID associated with the specified Python object.

IDTypeGet

std::string IDTypeGet(unsigned int)

Returns the name of the object type associated with the specified ID.

IsActive

bool IsActive(const OEPropDB::OEKey &k)
bool IsActive(unsigned int id, unsigned int conf=UINT_MAX)

Returns whether or not the specified object (key or ID with optional conformer index) is active/focused.

IsLocked

bool IsLocked(const OEPropDB::OEKey &k)
bool IsLocked(unsigned int id, unsigned int conf=UINT_MAX)

Returns whether or not the specified object (key or ID with optional conformer index) is locked.

IsMarked

bool IsMarked(const OEPropDB::OEKey &k)
bool IsMarked(unsigned int id, unsigned int conf=UINT_MAX)

Returns whether or not the specified object (key or ID with optional conformer index) is marked.

IsSelected

bool IsSelected(const OEPropDB::OEKey &k)
bool IsSelected(unsigned int id, unsigned int conf=UINT_MAX)

Returns whether or not the specified object (key or ID with optional conformer index) is selected.

IsTrulyVisible

bool IsTrulyVisible(const OEPropDB::OEKey &k)
bool IsTrulyVisible(unsigned int id, unsigned int conf=UINT_MAX)

Returns whether or not the specified object (key or ID with optional conformer index) is truly visible.

IsVisible

bool IsVisible(const OEPropDB::OEKey &k)
bool IsVisible(unsigned int id, unsigned int conf=UINT_MAX)

Returns whether or not the specified object (key or ID with optional conformer index) is visible.

Lock

void Lock(const std::string &k)
void Lock(const OEPropDB::OEKey &k, bool state)
void Lock(const std::vector<OEPropDB::OEKey> &keys, bool state)
void Lock(unsigned int id, bool state, unsigned int conf=UINT_MAX)

Sets the locked property on the specified object to the specified value (state). If a string value is passed to this function as opposed to an object specifier, the locked property will be set for all the objects that satisfy the specified query. For more details on the query language, see the relevant chapter in the main VIDA manual.

LockScoped

void LockScoped(bool state, unsigned int scope)

Sets the locked property to the specified value for all objects in the specified scope.

Mark

void Mark(const std::string &prop)
void Mark(const OEPropDB::OEKey &k, bool state)
void Mark(const std::vector<OEPropDB::OEKey> &keys, bool state)
void Mark(unsigned int id, bool state, unsigned int conf=UINT_MAX)
void Mark(const std::vector<OEPropDB::OEKey> &keys, bool state,
          unsigned char action)

Sets the marked property on the specified object to the specified value (state). If a string value is passed to this function as opposed to an object specifier, the marked property will be set for all the objects that satisfy the specified query. For more details on the query language, see the relevant chapter in the main VIDA manual.

MarkScoped

void MarkScoped(bool state, unsigned int scope)

Sets the marked property to the specified value for all objects in the specified scope.

MimicParentVisibilityGet

bool MimicParentVisibilityGet(const OEPropDB::OEKey &k)

Returns whether or not the visibility of the specified object is controlled by its parent’s visibility.

MimicParentVisibilitySet

void MimicParentVisibilitySet(const OEPropDB::OEKey &k, bool mimic)
void MimicParentVisibilitySet(const std::vector<OEPropDB::OEKey> &k,
                              bool mimic)

Sets whether or not the visibility of the specified object(s) is controlled by each individual’s parent’s visibility.

MimicParentVisibilitySetScoped

void MimicParentVisibilitySetScoped(const std::string &tag, bool mimic,
                                    unsigned int scope = BestScope)

Sets whether or not the visibility of a certain set of objects with the specified scope is controlled by each individual’s parent’s visibility. The set of objects is determined by the presence or absence of the specified tag on the molecule.

ScratchClear

void ScratchClear()

This function clears the ScratchScope.

ScratchGet

std::vector<OEPropDB::OEKey> ScratchGet()

Returns all of the keys currently in the ScratchScope.

ScratchInsert

void ScratchInsert(const OEPropDB::OEKey &)
void ScratchInsert(const std::vector<OEPropDB::OEKey> &)

This function adds a key to the ScratchScope.

ScratchSet

void ScratchSet(const std::string &prop)
void ScratchSet(const OEPropDB::OEKey &)
void ScratchSet(const std::vector<OEPropDB::OEKey> &)

This function sets the contents of the ScratchScope.

Select

void Select(const std::string &prop)
void Select(const OEPropDB::OEKey &k, bool state)
void Select(const std::vector<OEPropDB::OEKey> &keys, bool state)
void Select(unsigned int id, bool state, unsigned int conf=UINT_MAX)
void Select(const std::vector<OEPropDB::OEKey> &keys, bool state,
            unsigned char action)

This function selects objects according to the selection language.

SelectAllMolecules

void SelectAllMolecules()

This function selects every molecule that is currently visible.

SelectByQuery

void SelectByQuery(const std::string &query, int action=0,
                   unsigned int scope = BestScope)

This function selects every molecule in the specified scope based on whether or not it matches the specified substructure query. Valid query inputs include SMILES, SMARTS, and IUPAC as well as common names. The IUPAC and common name to structure conversion is performed by the Ogham toolkit.

SelectInvert

void SelectInvert()

This function selects the currently visible, but not selected items, and deselects the visible and selected items.

SelectKeys

void SelectKeys(const std::vector<OEPropDB::OEKey> &atomsKeys)

This function selects the objects corresponding to each of the keys specified in the parameter list keys.

SelectOERID

void SelectOERID(unsigned int id, bool selected=true)

This function sets the selected property on the object corresponding to the specified id. The selected parameter specifies whether or not the object should either be selected or unselected.

SelectResidues

void SelectResidues(const std::vector<OEPropDB::OEKey> &keys, bool state)

Set the selected state of the residues containing the specified atoms.

SelectScoped

void SelectScoped(bool state, unsigned int scope)

Select or unselect (based on the state parameter) all the objects in the specified scope.

SelectWithin

void SelectWithin(float radius, bool selected)

This function selects all molecule objects, including atoms and bonds, within the specified radius of the currently selected objects.

SelectWithout

void SelectWithout(float radius, bool selected)

This function selects all molecule objects, including atoms and bonds, outside of the specified radii of the currently selected objects.

Subset

void Subset(const std::string &name, const std::string &sel)

Creates a named subset that can be then used in the Select routine.

Visible

void Visible(const std::string &prop)
void Visible(const OEPropDB::OEKey &k, bool state)
void Visible(const std::vector<OEPropDB::OEKey> &keys, bool state)
void Visible(unsigned int id, bool state, unsigned int conf=UINT_MAX)
void Visible(const std::vector<OEPropDB::OEKey> &keys, bool state,
             unsigned char action)
bool Visible(const std::vector<unsigned int> &ids, bool visible,
             unsigned int conf=UINT_MAX)

This function sets the keys that pass the specified criteria to be visible.

VisibleScoped

void VisibleScoped(bool state, unsigned int scope)

Sets the visibility of all the objects in the specified scope based on the state parameter.

VisualizeCommandScopeGet

unsigned int VisualizeCommandScopeGet()

Reserved for future expansion.

VisualizeCommandScopeSet

void VisualizeCommandScopeSet(unsigned int scope)

Reserved for future expansion.