diff --git a/package/doc/sphinx/source/documentation_pages/advanced_reader.rst b/package/doc/sphinx/source/documentation_pages/advanced_reader.rst new file mode 100644 index 00000000000..babde3da7a5 --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/advanced_reader.rst @@ -0,0 +1,7 @@ +.. -*- coding: utf-8 -*- + +.. All the advanced options in Reader usage and creation + +chainreader + +auxiliaries diff --git a/package/doc/sphinx/source/documentation_pages/advanced_topology.rst b/package/doc/sphinx/source/documentation_pages/advanced_topology.rst new file mode 100644 index 00000000000..9d849c2720f --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/advanced_topology.rst @@ -0,0 +1,5 @@ +.. -*- coding: utf-8 -*- + +.. Manipulating the Topology object and TopologyAttrs + +Adding custom topology attrs diff --git a/package/doc/sphinx/source/documentation_pages/advanced_universe.rst b/package/doc/sphinx/source/documentation_pages/advanced_universe.rst new file mode 100644 index 00000000000..fa91b23b2be --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/advanced_universe.rst @@ -0,0 +1,5 @@ +.. -*- coding: utf-8 -*- + +.. All the advanced options in Universe creation + +transfer to memory diff --git a/package/doc/sphinx/source/documentation_pages/bonds_angles_torsions.rst b/package/doc/sphinx/source/documentation_pages/bonds_angles_torsions.rst new file mode 100644 index 00000000000..0ca5b2511e0 --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/bonds_angles_torsions.rst @@ -0,0 +1,12 @@ +.. -*- coding: utf-8 -*- + +.. working with bonds angles and torsions + + +Getting them + +TopologyGroups + +Selecting them (select_bonds) + +Intersections diff --git a/package/doc/sphinx/source/documentation_pages/coordinate_manipulation.rst b/package/doc/sphinx/source/documentation_pages/coordinate_manipulation.rst new file mode 100644 index 00000000000..6a45020e06f --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/coordinate_manipulation.rst @@ -0,0 +1,20 @@ +.. -*- coding: utf-8 -*- + +.. Working with coordinates and things specific to MDA + Maybe a basic overview of numpy arrays, but nothing too much + Mostly dealing with lib.distances and ways to abuse it! + +Reminder on how to get position data + +Basics of numpy arrays + +lib.distances +- distance_array +- self_distance_array +- calc_bonds +- calc_angles +- calc_torsions + +Periodic boundary conditions + +pack_into_box diff --git a/package/doc/sphinx/source/documentation_pages/working_with_atomgroups.rst b/package/doc/sphinx/source/documentation_pages/working_with_atomgroups.rst new file mode 100644 index 00000000000..b3791e98ad3 --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/working_with_atomgroups.rst @@ -0,0 +1,14 @@ +.. -*- coding: utf-8 -*- +.. All about how to use AtomGroups + very basic as this is one of the first topics in + the quasi tutorial + +Slicing + +Adding + +Common attributes + +Common methods + +Show their use in functions? diff --git a/package/doc/sphinx/source/documentation_pages/working_with_residues.rst b/package/doc/sphinx/source/documentation_pages/working_with_residues.rst new file mode 100644 index 00000000000..cf8f3eb2588 --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/working_with_residues.rst @@ -0,0 +1,20 @@ +.. -*- coding: utf-8 -*- + +.. AtomGroups have been introduced, now introduce the idea of a + hierarchy of different levels + +Describe the membership rules, each atom belongs to one and only one +Residue, same with Res to Segment + +Residue and Segment attributes + +Make it clear that some attributes must be accessed via further +shortcuts, ie Residue.atoms.masses + +Make it clear that some attributes 'belong' to a level, +ie Atom.resid belongs only to the Residue and can't fall +out of sync. + +Residue and Segment methods + +Moving between Residues and Segments diff --git a/package/doc/sphinx/source/documentation_pages/working_with_trajectories.rst b/package/doc/sphinx/source/documentation_pages/working_with_trajectories.rst new file mode 100644 index 00000000000..9ae460e9120 --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/working_with_trajectories.rst @@ -0,0 +1,15 @@ +.. -*- coding: utf-8 -*- + +.. Working with the Reader object + There is also an advanced version of this, so anything complicated + can be deferred to there. + +AtomGroup access to the trajectory + +One frame at a time policy + +Trajectory manipulation, ie iteration and seeking + +The timestep object + +Timestep object attributes (time, dt, others) diff --git a/package/doc/sphinx/source/index.rst b/package/doc/sphinx/source/index.rst index 27b33473d65..0fbd36622bd 100644 --- a/package/doc/sphinx/source/index.rst +++ b/package/doc/sphinx/source/index.rst @@ -67,16 +67,33 @@ literature. Please make sure to also reference any Thank you! -Contents -======== +MDAnalysis Basics +================= .. toctree:: :maxdepth: 1 - :numbered: - + :numbered: + ./documentation_pages/overview ./documentation_pages/topology + ./documentation_pages/working_with_atomgroups ./documentation_pages/selections + ./documentation_pages/working_with_residues + ./documentation_pages/working_with_trajectories + ./documentation_pages/coordinate_manipulation + ./documentation_pages/bonds_angles_torsions + ./documentation_pages/advanced_universe + ./documentation_pages/advanced_reader + ./documentation_pages/advanced_topology + + +API Reference +============= + +.. toctree:: + :maxdepth: 1 + :numbered: + ./documentation_pages/analysis_modules ./documentation_pages/topology_modules ./documentation_pages/coordinates_modules