HBondingInteractionScore.
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#include <HBondingInteractionScore.hpp>
◆ SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated HBondingInteractionScore
instances.
◆ DistanceScoringFunction
◆ AngleScoringFunction
◆ HBondingInteractionScore()
Constructs a HBondingInteractionScore
functor with the specified constraints.
- Parameters
-
don_acc | true if the first feature argument represents the donor- and the second one the acceptor-feature, and false otherwise. |
min_len | The minimum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature). |
max_len | The maximum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature). |
min_ahd_ang | The minimum allowed angle between the acceptor-feature, hydrogen-atom and donor-feature. |
max_acc_ang | The maximum allowed angle between the H-bond direction and the acceptor-feature vector. |
◆ getMinLength()
double CDPL::Pharm::HBondingInteractionScore::getMinLength |
( |
| ) |
const |
◆ getMaxLength()
double CDPL::Pharm::HBondingInteractionScore::getMaxLength |
( |
| ) |
const |
◆ getMinAHDAngle()
double CDPL::Pharm::HBondingInteractionScore::getMinAHDAngle |
( |
| ) |
const |
◆ getMaxAcceptorAngle()
double CDPL::Pharm::HBondingInteractionScore::getMaxAcceptorAngle |
( |
| ) |
const |
◆ setDistanceScoringFunction()
◆ setAcceptorAngleScoringFunction()
void CDPL::Pharm::HBondingInteractionScore::setAcceptorAngleScoringFunction |
( |
const AngleScoringFunction & |
func | ) |
|
◆ setAHDAngleScoringFunction()
void CDPL::Pharm::HBondingInteractionScore::setAHDAngleScoringFunction |
( |
const AngleScoringFunction & |
func | ) |
|
◆ operator()() [1/2]
double CDPL::Pharm::HBondingInteractionScore::operator() |
( |
const Feature & |
ftr1, |
|
|
const Feature & |
ftr2 |
|
) |
| const |
|
virtual |
◆ operator()() [2/2]
◆ DEF_MIN_HB_LENGTH
constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MIN_HB_LENGTH = 1.2 |
|
staticconstexpr |
◆ DEF_MAX_HB_LENGTH
constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MAX_HB_LENGTH = 2.8 |
|
staticconstexpr |
◆ DEF_MIN_AHD_ANGLE
constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MIN_AHD_ANGLE = 150.0 |
|
staticconstexpr |
◆ DEF_MAX_ACC_ANGLE
constexpr double CDPL::Pharm::HBondingInteractionScore::DEF_MAX_ACC_ANGLE = 75.0 |
|
staticconstexpr |
The documentation for this class was generated from the following file: