HBondingInteractionConstraint.
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#include <HBondingInteractionConstraint.hpp>
◆ HBondingInteractionConstraint()
Constructs a HBondingInteractionConstraint
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::HBondingInteractionConstraint::getMinLength |
( |
| ) |
const |
◆ getMaxLength()
double CDPL::Pharm::HBondingInteractionConstraint::getMaxLength |
( |
| ) |
const |
◆ getMinAHDAngle()
double CDPL::Pharm::HBondingInteractionConstraint::getMinAHDAngle |
( |
| ) |
const |
◆ getMaxAcceptorAngle()
double CDPL::Pharm::HBondingInteractionConstraint::getMaxAcceptorAngle |
( |
| ) |
const |
◆ operator()()
bool CDPL::Pharm::HBondingInteractionConstraint::operator() |
( |
const Feature & |
ftr1, |
|
|
const Feature & |
ftr2 |
|
) |
| const |
◆ DEF_MIN_HB_LENGTH
constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MIN_HB_LENGTH = 1.2 |
|
staticconstexpr |
◆ DEF_MAX_HB_LENGTH
constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MAX_HB_LENGTH = 2.8 |
|
staticconstexpr |
◆ DEF_MIN_AHD_ANGLE
constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MIN_AHD_ANGLE = 130.0 |
|
staticconstexpr |
◆ DEF_MAX_ACC_ANGLE
constexpr double CDPL::Pharm::HBondingInteractionConstraint::DEF_MAX_ACC_ANGLE = 85.0 |
|
staticconstexpr |
The documentation for this class was generated from the following file: