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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Declaration of functions that operate on Chem::Entity3DContainer instances. More...
#include "CDPL/Chem/APIPrefix.hpp"#include "CDPL/Math/VectorArray.hpp"#include "CDPL/Math/Matrix.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 void | CDPL::Chem::calcGeometricalDistanceMatrix (const Entity3DContainer &cntnr, Math::DMatrix &mtx) |
| Calculates the inter-entity geometric distance matrix for the entities of cntnr. More... | |
| CDPL_CHEM_API void | CDPL::Chem::get3DCoordinates (const Entity3DContainer &cntnr, Math::Vector3DArray &coords, bool append=false) |
| Stores the 3D coordinates of the entities of cntnr in coords. More... | |
| CDPL_CHEM_API void | CDPL::Chem::set3DCoordinates (Entity3DContainer &cntnr, const Math::Vector3DArray &coords) |
| Sets the 3D coordinates of the entities of cntnr from coords. More... | |
| CDPL_CHEM_API void | CDPL::Chem::transform3DCoordinates (Entity3DContainer &cntnr, const Math::Matrix4D &mtx) |
| Transforms the 3D coordinates of the entities of cntnr by the affine matrix mtx. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::align3DCoordinates (Entity3DContainer &cntnr, const Entity3DContainer &ref_entities, const Math::Vector3DArray &ref_coords) |
| Rigid-body aligns the 3D coordinates of cntnr to the reference geometry defined by the entity-coordinate pair (ref_entities, ref_coords). More... | |
| CDPL_CHEM_API bool | CDPL::Chem::calcCentroid (const Entity3DContainer &cntnr, Math::Vector3D &ctr) |
| Calculates the geometric centroid of the entities of cntnr. More... | |
| CDPL_CHEM_API void | CDPL::Chem::calcBoundingBox (const Entity3DContainer &cntnr, Math::Vector3D &min, Math::Vector3D &max, bool reset=true) |
| Calculates the axis-aligned bounding box of the 3D coordinates of cntnr. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::insideBoundingBox (const Entity3DContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max) |
| Tells whether all entities of cntnr lie within the axis-aligned box defined by min and max. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::intersectsBoundingBox (const Entity3DContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max) |
| Tells whether at least one entity of cntnr lies within the axis-aligned box defined by min and max. More... | |
Declaration of functions that operate on Chem::Entity3DContainer instances.
1.9.1