OrthogonalPiPiInteractionScore.
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#include <OrthogonalPiPiInteractionScore.hpp>
◆ SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated OrthogonalPiPiInteractionScore
instances.
◆ DistanceScoringFunction
◆ AngleScoringFunction
◆ OrthogonalPiPiInteractionScore()
Constructs a OrthogonalPiPiInteractionScore
functor with the specified constraints.
- Parameters
-
min_h_dist | The minimum allowed aromatic ring center distance in the plane of the vertically oriented ring. |
max_h_dist | The maximum allowed aromatic ring center distance in the plane of the vertically oriented ring. |
max_v_dist | The maximum allowed distance distance of the center of the horizontally oriented aromatic ring to the plane of the vertically oriented ring. |
max_ang | The maximum allowed angle deviation from 90° of the two ring-plane orientation vectors. |
◆ getMinHDistance()
double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMinHDistance |
( |
| ) |
const |
◆ getMaxHDistance()
double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxHDistance |
( |
| ) |
const |
◆ getMaxVDistance()
double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxVDistance |
( |
| ) |
const |
◆ getMaxAngle()
double CDPL::Pharm::OrthogonalPiPiInteractionScore::getMaxAngle |
( |
| ) |
const |
◆ setDistanceScoringFunction()
void CDPL::Pharm::OrthogonalPiPiInteractionScore::setDistanceScoringFunction |
( |
const DistanceScoringFunction & |
func | ) |
|
◆ setAngleScoringFunction()
void CDPL::Pharm::OrthogonalPiPiInteractionScore::setAngleScoringFunction |
( |
const AngleScoringFunction & |
func | ) |
|
◆ operator()() [1/2]
double CDPL::Pharm::OrthogonalPiPiInteractionScore::operator() |
( |
const Feature & |
ftr1, |
|
|
const Feature & |
ftr2 |
|
) |
| const |
|
virtual |
◆ operator()() [2/2]
◆ DEF_MAX_V_DISTANCE
constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_V_DISTANCE = 1.4 |
|
staticconstexpr |
◆ DEF_MIN_H_DISTANCE
constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MIN_H_DISTANCE = 4.0 |
|
staticconstexpr |
◆ DEF_MAX_H_DISTANCE
constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_H_DISTANCE = 6.0 |
|
staticconstexpr |
◆ DEF_MAX_ANGLE
constexpr double CDPL::Pharm::OrthogonalPiPiInteractionScore::DEF_MAX_ANGLE = 20.0 |
|
staticconstexpr |
The documentation for this class was generated from the following file: