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Commit 3041f2f5 authored by Studer Gabriel's avatar Studer Gabriel
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some documentation pimps

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...@@ -127,6 +127,8 @@ as they are used in GROMACS. ...@@ -127,6 +127,8 @@ as they are used in GROMACS.
ff = new_reader.GetForcefield() ff = new_reader.GetForcefield()
ff.Save("charmm_forcefield.dat") ff.Save("charmm_forcefield.dat")
The Forcefield Class
--------------------------------------------------------------------------------
.. class:: Forcefield .. class:: Forcefield
......
...@@ -78,3 +78,16 @@ You want to create your own :class:`BuildingBlock` to parametrize custom ...@@ -78,3 +78,16 @@ You want to create your own :class:`BuildingBlock` to parametrize custom
residues? Or even generate your custom :class:`Forcefield`? residues? Or even generate your custom :class:`Forcefield`?
Check out the mm dir in the examples/code_fragments directory. Check out the mm dir in the examples/code_fragments directory.
Documentation
--------------------------------------------------------------------------------
.. toctree::
interaction
buildingblock
forcefield
settings
topology
observers
integrators
simulation
...@@ -13,6 +13,9 @@ as soon as a :class:`Simulation` is set up. To make setting up a ...@@ -13,6 +13,9 @@ as soon as a :class:`Simulation` is set up. To make setting up a
to create a :class:`Topology` based on an mm :class:`Settings` object, to create a :class:`Topology` based on an mm :class:`Settings` object,
that should suffice most needs. that should suffice most needs.
Automatically Create Topologies
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.. class:: TopologyCreator .. class:: TopologyCreator
.. method:: Create(entity, settings) .. method:: Create(entity, settings)
...@@ -41,8 +44,10 @@ that should suffice most needs. ...@@ -41,8 +44,10 @@ that should suffice most needs.
#. Check, whether the residues match with the building blocks #. Check, whether the residues match with the building blocks
#. Extract bonds/angles etc. based on the flags in the **settings** #. Extract bonds/angles etc. based on the flags in the **settings**
#. Impropers and CMaps get only extracted when they are defined in the :class:`BuildingBlock`
#. Add Parametrization from forcefield to the Topology #. Add Parametrization from :class:`Forcefield` to the :class:`Topology`. Note, that you can override the :class:`Forcefield` parametrization if you add this particular :class:`Interaction` in a parametrized form in the :class:`Buildingblock`!!!
#. Rename entity back to PDB naming if according flag is set in **settings** #. Rename entity back to PDB naming if according flag is set in **settings**
...@@ -67,6 +72,10 @@ that should suffice most needs. ...@@ -67,6 +72,10 @@ that should suffice most needs.
:class:`RuntimeError` can be supressed by the :class:`RuntimeError` can be supressed by the
according flag in the :class:`Settings` object. according flag in the :class:`Settings` object.
The Topology Class
--------------------------------------------------------------------------------
.. class:: Topology(masses) .. class:: Topology(masses)
:param masses: :class:`list` of the particles masses :param masses: :class:`list` of the particles masses
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