diff --git a/meld/doc/CMakeLists.txt b/meld/doc/CMakeLists.txt index 6595018b056fa46493bec86e5ec87b3c61dea896..9e117822f6d1e2c2981f69121e03fe6e04c9fecb 100644 --- a/meld/doc/CMakeLists.txt +++ b/meld/doc/CMakeLists.txt @@ -1,6 +1,5 @@ set(MELD_RST index.rst -loop.rst rawmodel.rst ) diff --git a/meld/doc/index.rst b/meld/doc/index.rst index 148e9702d21b56fadee106c99930b2053775bb89..88c078f8bd27e3c2433b3b00e8812cc7939b4c52 100644 --- a/meld/doc/index.rst +++ b/meld/doc/index.rst @@ -4,10 +4,10 @@ .. module:: promod3.meld :synopsis: Coordinate modeling and sampling -This module contains functions and classes to model protein structures from sequence. +This module contains functions and classes to build raw-models for protein +structures from templates. .. toctree:: :maxdepth: 2 - - loop + rawmodel diff --git a/meld/doc/loop.rst b/meld/doc/loop.rst deleted file mode 100644 index 0b015ed7e75fc8aa02f09e2291f9c599a7eb8ef7..0000000000000000000000000000000000000000 --- a/meld/doc/loop.rst +++ /dev/null @@ -1,153 +0,0 @@ -Loop Modeling -================================================================================ - -.. currentmodule:: sm.meld - - -Loop Modeling API --------------------------------------------------------------------------------- - -.. class:: LoopCandidate(gap, bb_list) - - A loop candidate holds the coordinates of the four backbone atoms for a given - peptide fragment as well as the sequence. - - :param gap: The structural gap - :type gap: :class:`StructuralGap` - - :param bb_list: List of peptide backbone coordinates - :type bb_list: :class:`BackboneList` - - .. method:: InsertInto(entity) - - Inserts the loop candidate into the given entity. This honours the start and - end point stored in the gap. Missing residues and atoms will be inserted - into the structure. - - - :param entity: - :type entity: :class:`~ost.mol.EntityHandle` - :returns: True on success, false if the insertion failed - :rtype: bool - - .. method:: RmsdTo(entity) - - Calculates the RMSD to the corresponding backbone fragment in *entity*. - Raises a RuntimeError if not all backbone atoms exist. - - :param entity: - :type entity: :class:`~ost.mol.EntityHandle` - :rtype: float - - .. method:: ToEntity() - - Returns an entity holding this backbone fragment. Residue numbers go from - gap.start to gap.end. - - :rtype: :class:`~ost.mol.EntityHandle` - - - .. attribute:: allatom_score - - If set, the allatom_score of this fragment - - - - .. attribute:: clash_bb_score - - The clash score of the loop candidate with sidechain atoms - - - - .. attribute:: clash_score - - The sum of backbone and sidechain clash scores - - - - .. attribute:: clash_sc_score - - Clash score with sidechain atoms - - - - .. attribute:: coords - - Access to the actual coordinates - - :type: :class:`BackboneList` - - - - .. attribute:: correl - - Correlation with density - - - - .. attribute:: gap - - The structural gap - - - - .. attribute:: packing_score - - Packing score of this loop candidate - - - - .. attribute:: reduced_score - - Reduced score - - - - .. attribute:: score - - Total score of this loop candidate. - - - - .. attribute:: torsion_score - - Torsion score of this loop candidate - - -.. class:: LoopCandidates(model) - - A list of loop candidates with a few helper methods to make your life easier. - The candidates are supposed to be loop candidates for the same gap. However, - they are not required to have the same start and end position, e.g. due to - extension of the gap. - - :param model: The model the candidates are for. - - :type model: :class:`~ost.mol.EntityHandle` - - .. method:: Add(candidate) - - Add a new candidate - :param candidate: - :type candidate: :class:`LoopCandidate` - - .. method:: SortByCorrel([, increasing]) - - Sort loop candidates by correlation score - - :param increasing: If true, the candidates are sorted in increasing order - :type increasing: bool - - .. method:: SortByScore([, increasing]) - - Sort loop canditates by total score - - :param increasing: If true, the candidates are sorted in increasing order - :type increasing: bool - - - .. attribute:: model - - The model the candidates are for - - :type: :class:`~ost.mol.EntityHandle`