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Chemical Data Processing Library C++ API - Version 1.1.1
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Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Chem::AtomContainer instances. More...
#include <cstddef>#include "CDPL/Chem/APIPrefix.hpp"#include "CDPL/Chem/AtomPredicate.hpp"#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"#include "CDPL/Math/Matrix.hpp"#include "CDPL/Math/VectorArray.hpp"#include "CDPL/Util/BitSet.hpp"Go to the source code of this file.
Namespaces | |
| CDPL | |
| The namespace of the Chemical Data Processing Library. | |
| CDPL::Chem | |
| Contains classes and functions related to chemistry. | |
Functions | |
| CDPL_CHEM_API bool | CDPL::Chem::hasCoordinates (const AtomContainer &cntnr, std::size_t dim) |
| CDPL_CHEM_API void | CDPL::Chem::get2DCoordinates (const AtomContainer &cntnr, Math::Vector2DArray &coords, bool append=false) |
| CDPL_CHEM_API void | CDPL::Chem::set2DCoordinates (AtomContainer &cntnr, const Math::Vector2DArray &coords) |
| CDPL_CHEM_API void | CDPL::Chem::transform2DCoordinates (AtomContainer &cntnr, const Math::Matrix3D &mtx) |
| CDPL_CHEM_API void | CDPL::Chem::get3DCoordinates (const AtomContainer &cntnr, Math::Vector3DArray &coords, const Atom3DCoordinatesFunction &coords_func, bool append=false) |
| CDPL_CHEM_API void | CDPL::Chem::clearConformations (AtomContainer &cntnr) |
| CDPL_CHEM_API std::size_t | CDPL::Chem::getNumConformations (const AtomContainer &cntnr) |
| CDPL_CHEM_API void | CDPL::Chem::applyConformation (AtomContainer &cntnr, std::size_t conf_idx) |
| CDPL_CHEM_API void | CDPL::Chem::getConformation (const AtomContainer &cntnr, std::size_t conf_idx, Math::Vector3DArray &coords, bool append=false) |
| CDPL_CHEM_API void | CDPL::Chem::setConformation (AtomContainer &cntnr, std::size_t conf_idx, const Math::Vector3DArray &coords) |
| CDPL_CHEM_API void | CDPL::Chem::addConformation (AtomContainer &cntnr, const Math::Vector3DArray &coords) |
| CDPL_CHEM_API void | CDPL::Chem::transformConformation (AtomContainer &cntnr, std::size_t conf_idx, const Math::Matrix4D &mtx) |
| CDPL_CHEM_API void | CDPL::Chem::transformConformations (AtomContainer &cntnr, const Math::Matrix4D &mtx) |
| CDPL_CHEM_API bool | CDPL::Chem::alignConformations (AtomContainer &cntnr, const Util::BitSet &ref_atoms, const Math::Vector3DArray &ref_coords) |
| CDPL_CHEM_API bool | CDPL::Chem::alignConformations (AtomContainer &cntnr, const AtomContainer &ref_atoms, const Math::Vector3DArray &ref_coords) |
| CDPL_CHEM_API bool | CDPL::Chem::alignConformations (AtomContainer &cntnr, const Util::BitSet &ref_atoms) |
| CDPL_CHEM_API bool | CDPL::Chem::alignConformations (AtomContainer &cntnr, const AtomContainer &ref_atoms) |
| CDPL_CHEM_API std::size_t | CDPL::Chem::getMaxComponentGroupID (const AtomContainer &cntnr) |
| CDPL_CHEM_API std::size_t | CDPL::Chem::getMaxAtomMappingID (const AtomContainer &cntnr) |
| CDPL_CHEM_API std::size_t | CDPL::Chem::createAtomTypeMask (const AtomContainer &cntnr, Util::BitSet &mask, unsigned int type, bool reset=true, bool strict=true) |
| CDPL_CHEM_API void | CDPL::Chem::copyAtomsIf (const AtomContainer &cntnr, Molecule &mol, const AtomPredicate &pred, bool append=false) |
| CDPL_CHEM_API void | CDPL::Chem::copyAtomsIf (const AtomContainer &cntnr, Fragment &frag, const AtomPredicate &pred, bool append=false) |
| CDPL_CHEM_API void | CDPL::Chem::copyAtomsIfNot (const AtomContainer &cntnr, Molecule &mol, const AtomPredicate &pred, bool append=false) |
| CDPL_CHEM_API void | CDPL::Chem::copyAtomsIfNot (const AtomContainer &cntnr, Fragment &frag, const AtomPredicate &pred, bool append=false) |
| CDPL_CHEM_API bool | CDPL::Chem::calcCenterOfMass (const AtomContainer &cntnr, const Atom3DCoordinatesFunction &coords_func, Math::Vector3D &ctr) |
| CDPL_CHEM_API bool | CDPL::Chem::calcCentroid (const AtomContainer &cntnr, const Atom3DCoordinatesFunction &coords_func, Math::Vector3D &ctr) |
| CDPL_CHEM_API void | CDPL::Chem::calcBoundingBox (const AtomContainer &cntnr, Math::Vector3D &min, Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func, bool reset=true) |
| CDPL_CHEM_API bool | CDPL::Chem::insideBoundingBox (const AtomContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func) |
| CDPL_CHEM_API bool | CDPL::Chem::intersectsBoundingBox (const AtomContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func) |
Declaration of functions that operate on Chem::AtomContainer instances.
1.8.20