OEPlaceHydrogensMoverNote

class OEPlaceHydrogensMoverNote

The read-only container OEPlaceHydrogensMoverNote holds information about a single functional group processed by OEPlaceHydrogens.

These mover notes are organized into clusters in OEPlaceHydrogensDetails objects.

See also

• Adding Hydrogens and Optimizing Hydrogen Bonds section

• OEPlaceHydrogens function

• OEPlaceHydrogensDetails class

Constructors

OEPlaceHydrogensMoverNote()
OEPlaceHydrogensMoverNote(const OEPlaceHydrogensMoverNote &rhs)

Default and copy constructor.

operator=

OEPlaceHydrogensMoverNote &operator=(const OEPlaceHydrogensMoverNote &rhs)

Assignment operator.

Describe

std::string Describe() const

Returns a description of the identity, state, and score of this mover.

See also

• OEPlaceHydrogensDetails::Describe method

GetAngle

double GetAngle() const

Returns the angle this mover was oriented in (if rotatable).

GetFlippedBestClusterScore

double GetFlippedBestClusterScore() const

Returns the best score for this cluster when this mover was flipped (if flippable).

See also

• IsFlippable method

• IsFlipped method

GetLabel

std::string GetLabel() const

Returns a string describing this mover.

GetMoverClass

unsigned GetMoverClass() const

Returns the class of this mover.

See also

• OEPlaceHydrogensMoverClass namespace

• OEGetPlaceHydrogensMoverClassName

GetOriginalBestClusterScore

double GetOriginalBestClusterScore() const

Returns the best score for this cluster when this mover was not flipped (if flippable).

See also

• IsFlippable method

• IsFlipped method

GetReferenceCoords

bool GetReferenceCoords(double *xyz) const

Returns 3-D coordinates of an atom representing the location of this mover.

GetScore

double GetScore() const

Returns the score for this mover.

GetStateIdx

unsigned GetStateIdx() const

Returns the index of the conformational state of this mover.

GetStateName

std::string GetStateName() const

Returns the name of the state of this mover.

HasBadClash

bool HasBadClash() const

Returns true if this mover in a state that makes a bad clash.

See also

• OEPlaceHydrogensOptions::SetBadClashOverlapDistance method

• OEPlaceHydrogensOptions::GetBadClashOverlapDistance method

HasFlippedBadClusterClash

bool HasFlippedBadClusterClash() const

Returns true if this cluster has a bad clash when this mover is flipped (if flippable).

See also

• OEPlaceHydrogensOptions::SetBadClashOverlapDistance method

• OEPlaceHydrogensOptions::GetBadClashOverlapDistance method

• IsFlippable method

• IsFlipped method

HasOriginalBadClusterClash

bool HasOriginalBadClusterClash() const

Returns true if this cluster has a bad clash when this mover is not flipped (if flippable).

See also

• OEPlaceHydrogensOptions::SetBadClashOverlapDistance method

• OEPlaceHydrogensOptions::GetBadClashOverlapDistance method

• IsFlippable method

• IsFlipped method

IsFlippable

bool IsFlippable() const

Returns true if this this mover is flippable.

See also

• IsFlipped method

IsFlipped

bool IsFlipped() const

Returns true if this mover has been flipped. If restrained, it may be flipped even though it is not flippable.

See also

• IsFlippable method

• IsRestrained method

• GetFlippedBestClusterScore method

• GetOriginalBestClusterScore method

• HasFlippedBadClusterClash method

• HasOriginalBadClusterClash method

• OEPlaceHydrogensOptions::SetFlipPredicate method

IsIonized

bool IsIonized() const

Returns true if this mover is in an ionized state.

IsIonizable

bool IsIonizable() const

Returns true if this mover is ionized in one of its allowed states.

IsRestrained

bool IsRestrained() const

Returns true if this mover is restrained as to the allowed states. For example, if it is restrained to be flipped.

See also

• IsFlipped method

• OEPlaceHydrogensOptions::SetFlipPredicate method

• OEPlaceHydrogensOptions::SetNoFlipPredicate method