CationPiInteractionConstraint.
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#include <CationPiInteractionConstraint.hpp>
◆ CationPiInteractionConstraint()
Constructs a CationPiInteractionConstraint
functor with the specified constraints.
- Parameters
-
aro_cat | true if the first feature argument represents the aromatic- and the second one the cationic-feature, and false otherwise. |
min_dist | The minimum allowed distance between the cationic- and aromatic-feature centers. |
max_dist | The maximum allowed distance between the cationic- and aromatic-feature centers. |
max_ang | The maximum allowed angle between the cationic- and aromatic-feature plane normal. |
◆ getMinDistance()
double CDPL::Pharm::CationPiInteractionConstraint::getMinDistance |
( |
| ) |
const |
◆ getMaxDistance()
double CDPL::Pharm::CationPiInteractionConstraint::getMaxDistance |
( |
| ) |
const |
◆ getMaxAngle()
double CDPL::Pharm::CationPiInteractionConstraint::getMaxAngle |
( |
| ) |
const |
◆ operator()()
bool CDPL::Pharm::CationPiInteractionConstraint::operator() |
( |
const Feature & |
ftr1, |
|
|
const Feature & |
ftr2 |
|
) |
| const |
◆ DEF_MIN_DISTANCE
constexpr double CDPL::Pharm::CationPiInteractionConstraint::DEF_MIN_DISTANCE = 3.5 |
|
staticconstexpr |
◆ DEF_MAX_DISTANCE
constexpr double CDPL::Pharm::CationPiInteractionConstraint::DEF_MAX_DISTANCE = 5.5 |
|
staticconstexpr |
◆ DEF_MAX_ANGLE
constexpr double CDPL::Pharm::CationPiInteractionConstraint::DEF_MAX_ANGLE = 45.0 |
|
staticconstexpr |
The documentation for this class was generated from the following file: