From 1efd6f3318fa1dfd356dee0aa865b7c9e52aa756 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 28 Dec 2020 11:07:19 +1100 Subject: [PATCH] update install and selection --- doc/source/installation.rst | 17 +++++++++++++++++ doc/source/selections.rst | 18 ++++++++++++++---- 2 files changed, 31 insertions(+), 4 deletions(-) diff --git a/doc/source/installation.rst b/doc/source/installation.rst index 93624a7ce..7a0f3f4a6 100644 --- a/doc/source/installation.rst +++ b/doc/source/installation.rst @@ -55,6 +55,14 @@ To install the tests: conda install -c conda-forge MDAnalysisTests +If you intend to use MDAnalysis in JupyterLab, you will have to install +an extra package for the progress bar in analysis classes: + +.. code-block:: bash + + conda install -c conda-forge nodejs + jupyter labextension install @jupyter-widgets/jupyterlab-manager + pip ===== The following command will install or upgrade the latest stable version of MDAnalysis via ``pip``, with core dependencies. This means that some packages required by specific analysis modules will not be installed. @@ -75,6 +83,15 @@ To install/upgrade tests: pip install --upgrade MDAnalysisTests +If you intend to use MDAnalysis in JupyterLab, you will have to install +an extra package for the progress bar in analysis classes: + +.. code-block:: bash + + pip install nodejs + jupyter labextension install @jupyter-widgets/jupyterlab-manager + + Development versions ==================== To install development versions of MDAnalysis, you can compile it from source. In order to install from source, you will need ``numpy`` and ``cython``. See :ref:`create-virtual-environment` for instructions on how to create a full development environment. diff --git a/doc/source/selections.rst b/doc/source/selections.rst index 236704ba5..d984e6836 100644 --- a/doc/source/selections.rst +++ b/doc/source/selections.rst @@ -69,10 +69,15 @@ selection parser. The following applies to all selections: * String selections such as names and residue names can be - matched with Unix shell-style wildcards. Using ``*`` - in a string matches any number of any characters; ``?`` - matches any single character; ``[seq]`` matches any character in *seq*; - and ``[!seq]`` matches any character not in *seq*. For example, + matched with Unix shell-style wildcards. These rules include: + + * Using ``*`` in a string matches any number of any characters + * ``?`` matches any single character + * ``[seq]`` matches any character in *seq*; + * ``[!seq]`` matches any character not in *seq* + * ``[!?]`` selects empty strings + + For example, the string ``GL*`` selects all strings that start with "GL", such as "GLU", "GLY", "GLX29", "GLN". ``GL[YN]`` will select all "GLY" and "GLN" strings. Any number of patterns can be included in the search. @@ -141,6 +146,11 @@ altloc *alternative-location* e.g. :code:`resid 4 and resname ALA and altloc B` selects only the atoms of ALA-4 that have an altloc B record. +icode *icode* + a selector for atoms where insertion codes are available. This can be combined + with residue numbers using the ``resid`` selector above. + e.g. :code:`icode [!?]` selects atoms *without* insertion codes. + moltype *molecule-type* select by the ``moltype`` :ref:`topology attribute `, e.g. ``moltype Protein_A``. At the moment, only the TPR format defines the ``moltype``.