Single Structures ================= The main data structure in BiobOx is the :func:`Structure ` class, which handles collections of 3D points. Points are stored in a MxNx3 **coordinates array**, where M is the number of alternative points arrangements, and N is the amount of points. At any moment, one of the loaded points conformations is considered to be the active one (a.k.a. **current**). Any rototranslation or measuring operation will be performed on the current structure only. Some methods, e.g. :func:`rmsd ` allow comparing different conformations, independently from which is the current one. The current conformation in the coordinates array can be changed by calling the :func:`set_current ` method (altering the Structure's **current** attribute). For comfort, the current conformation is accessible in the **points** Nx3 array, where: >>> self.points = self.coordinates[self.current] Points attributes are stored in a pandas **dataframe**. For instance, self.data["radius"] contains each point's radius. A property of the whole point cloud can be stored in a properties dictionary (e.g. self.properties["center"]). Several :func:`Structure ` subclasses are available (:func:`Molecule `, :func:`Ellipsoid `, :func:`Cylinder `, :func:`Cone `, :func:`Sphere `, :func:`Prism `, :func:`Density `, see below). Structure --------- .. automodule:: structure :members: Molecule -------- .. automodule:: molecule :members: :show-inheritance: Convex Point Clouds ------------------- The following classes allow generating clouds of points arranged according to specific (convex) geometries. All these classes are subclass of :func:`Structure `. .. automodule:: convex :members: :show-inheritance: Density ------- .. automodule:: density :members: :show-inheritance: