XBondingInteractionConstraint.
More...
#include <XBondingInteractionConstraint.hpp>
◆ XBondingInteractionConstraint()
Constructs a XBondingInteractionConstraint
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_ax_dist | The minimum allowed distance between the halogen-atom and the acceptor-feature. |
max_ax_dist | The maximum allowed distance between the halogen-atom and the acceptor-feature. |
min_axb_ang | The minimum allowed angle between the vectors halogen->acceptor snd halogen->bound atom. |
max_acc_ang | The maximum allowed angle deviation from the acceptor's preferred X-bonding direction. |
◆ getMinAXDistance()
double CDPL::Pharm::XBondingInteractionConstraint::getMinAXDistance |
( |
| ) |
const |
◆ getMaxAXDistance()
double CDPL::Pharm::XBondingInteractionConstraint::getMaxAXDistance |
( |
| ) |
const |
◆ getMinAXBAngle()
double CDPL::Pharm::XBondingInteractionConstraint::getMinAXBAngle |
( |
| ) |
const |
◆ getMaxAcceptorAngle()
double CDPL::Pharm::XBondingInteractionConstraint::getMaxAcceptorAngle |
( |
| ) |
const |
◆ operator()()
bool CDPL::Pharm::XBondingInteractionConstraint::operator() |
( |
const Feature & |
ftr1, |
|
|
const Feature & |
ftr2 |
|
) |
| const |
◆ DEF_MIN_AX_DISTANCE
constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MIN_AX_DISTANCE = 1.6 |
|
staticconstexpr |
◆ DEF_MAX_AX_DISTANCE
constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MAX_AX_DISTANCE = 3.75 |
|
staticconstexpr |
◆ DEF_MIN_AXB_ANGLE
constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MIN_AXB_ANGLE = 135.0 |
|
staticconstexpr |
◆ DEF_MAX_ACC_ANGLE
constexpr double CDPL::Pharm::XBondingInteractionConstraint::DEF_MAX_ACC_ANGLE = 45.0 |
|
staticconstexpr |
The documentation for this class was generated from the following file: