Chemical Data Processing Library C++ API - Version 1.3.0
CDPL::Descr::KuvekPocketDescriptorCalculator Member List

This is the complete list of members for CDPL::Descr::KuvekPocketDescriptorCalculator, including all inherited members.

AtomChargeFunction typedefCDPL::Descr::KuvekPocketDescriptorCalculator
calculate(const Math::Vector3D &sphere_ctr, const Chem::AtomContainer &atoms, Math::DVector &descr)CDPL::Descr::KuvekPocketDescriptorCalculator
DEF_MAX_ATOM_TO_SPHERE_SURF_DISTCDPL::Descr::KuvekPocketDescriptorCalculatorstatic
DEF_NUM_TEST_VECTORSCDPL::Descr::KuvekPocketDescriptorCalculatorstatic
DEF_PROBE_RADIUSCDPL::Descr::KuvekPocketDescriptorCalculatorstatic
getAtom3DCoordinatesFunction() constCDPL::Descr::KuvekPocketDescriptorCalculator
getAtomChargeFunction() constCDPL::Descr::KuvekPocketDescriptorCalculator
getMaxAtomToSphereSurfaceDistance() constCDPL::Descr::KuvekPocketDescriptorCalculator
getNumTestVectors() constCDPL::Descr::KuvekPocketDescriptorCalculator
getSphereRadius() constCDPL::Descr::KuvekPocketDescriptorCalculator
getTestVector(std::size_t idx)CDPL::Descr::KuvekPocketDescriptorCalculator
KuvekPocketDescriptorCalculator(double sphere_radius=DEF_PROBE_RADIUS, std::size_t num_test_vecs=DEF_NUM_TEST_VECTORS, double max_atom_to_sphr_surf_dist=DEF_MAX_ATOM_TO_SPHERE_SURF_DIST)CDPL::Descr::KuvekPocketDescriptorCalculator
setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction &func)CDPL::Descr::KuvekPocketDescriptorCalculator
setAtomChargeFunction(const AtomChargeFunction &func)CDPL::Descr::KuvekPocketDescriptorCalculator
setMaxAtomToSphereSurfaceDistance(double dist)CDPL::Descr::KuvekPocketDescriptorCalculator
setNumTestVectors(std::size_t num_vectors)CDPL::Descr::KuvekPocketDescriptorCalculator
setSphereRadius(double radius)CDPL::Descr::KuvekPocketDescriptorCalculator
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