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Links | ||
===== | ||
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Download the code and use :file:`setup.py` to install the code using :program:`setuptools` | ||
python module :: | ||
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$ python setup.py install --user | ||
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for python3 :: | ||
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$ python3 setup.py install --user | ||
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the code will be installed as a python module. To check that it is properly installed you can | ||
run the :program:`python` interpret and execute :: | ||
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import symeess | ||
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Tutorials | ||
========= | ||
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Download the code and use :file:`setup.py` to install the code using :program:`setuptools` | ||
python module :: | ||
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$ python setup.py install --user | ||
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for python3 :: | ||
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$ python3 setup.py install --user | ||
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the code will be installed as a python module. To check that it is properly installed you can | ||
run the :program:`python` interpret and execute :: | ||
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import symeess | ||
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How to use cosymlib | ||
******************* | ||
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**Cosymlib** is a a python library for computing continuous symmetry & shape measures (CSMs & CShMs). | ||
Besides using the APIs contained in **cosymlib** to build your own custom-made python programs we have | ||
also written some general scripts to perform standard tasks such as calculating a continuous shape | ||
measure for a given structure without need of writing a python script. All this general task scripts | ||
are called using a similar syntax wich inludes the name of the script, the name of the file containing | ||
the structural data and optional arguments specifying the tasks we want to perform:: | ||
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$ script filename -task1 -task2 ... -taskn | ||
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For instance, consider a ``struct.xyz`` file containing the following structural information | ||
for a H\ :sub:`4`\ molecule in an approximately square geometry: | ||
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:: | ||
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4 | ||
H4 Quadrangle | ||
H 1.1 0.9 0.0 | ||
H -1.0 1.1 0.0 | ||
H -0.9 -1.2 0.0 | ||
H 1.1 -1.0 0.0 | ||
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if we would like to compute the square shape measure S(SP-4) for this 4-vertex | ||
polygon we simply can call the shape script indicating the name of the .xyz file | ||
containing the coordinates and use the ``-mesure`` flag with the SP-4 label to indicate | ||
that we want to use a square (SP-4 stands for square planar structure with 4 vertices) | ||
as the reference shape:: | ||
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$ shape struct.xyz -measure SP-4 | ||
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and the shape script wil call the APIs in cosymlib to read first your input file, generate a | ||
molecule object, calculate the S(SP-4) continuous shape measure for it, and print | ||
the result of the calculation on the screen. | ||
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If, for instance, we also want the coordinates for the square with the best overlap | ||
with our problem structure, we just need to include the ``-structure`` option in our call:: | ||
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$ shape struct.xyz -measure SP-4 -structure | ||
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The general task scripts include also ``symmg`` and ``cchir`` for | ||
calculating continuous symmetry and chirality measures for polyhedral structures, as well as | ||
the ``wfsymm`` script for the continuous symmetry analysis wavefunctions and electron densities. | ||
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Besides these four basic scripts we have also included ``cosym``, a general script that allows to perform | ||
any of the basic calculations above. We could, for instance, use directly ``cosym`` to calculate the previous | ||
shape measure using the following command:: | ||
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$ cosym struct.xyz -shape_measure SP-4 -structure | ||
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Notice that when using ``cosym`` some of the optional arguments in ``shape`` change to indicate which type | ||
of calculation we would like to perform. For instance, ``-measure`` becomes ``-shape_measure``. | ||
On the other hand, other arguments such as ``-structure``, which have also the same meaning when | ||
calculating shape, symmetry or chirality measures, remain the same when used in combination with the | ||
general ``cosym`` script. | ||
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Taking into account users of our previous programs, we have also written a stand-alone script | ||
``shape_classic`` which is able to read an ``old_shape.dat`` input file containing both | ||
the structural information and the necessary keywords to run a full CShM calculation as it was done | ||
in our previous ``SHAPE`` program. | ||
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In the sections below you can find a detailed description of all stand-alone scripts as well as all APIs | ||
included in the present distribution of **cosymlib**. | ||
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-------- | ||
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General task scripts | ||
-------------------- | ||
qqqqq | ||
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-------- | ||
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cosym | ||
^^^^^ | ||
qqqqq | ||
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-------- | ||
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shape | ||
^^^^^ | ||
qqqqq | ||
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-------- | ||
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shape_classic | ||
^^^^^^^^^^^^^ | ||
To run ``shape_classic`` you only need an ``old_shape.dat`` input file containing both | ||
the structural information and the necessary keywords to run a full CShM calculation as in | ||
the old ``SHAPE`` program:: | ||
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$ shape_classic old_shape.dat | ||
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The script will perform all tasks indicated in the input file, creating the necessary output | ||
files, normally ``old_shape.out`` and ``old_shape.tab`` with the same information as when using | ||
our previous ``SHAPE`` program. Follow the link below for a pdf version of the user guide for | ||
SHAPE ver. 2.1 where you will find all information to perform a continuous shape analysis using | ||
this option. | ||
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:download: `SHAPE ver. 2.1 User's guide. <User_Manual_SHAPE_v2.1.pdf>` | ||
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-------- | ||
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symmg | ||
^^^^^ | ||
qqqqq | ||
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-------- | ||
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cchir | ||
^^^^^ | ||
qqqqq | ||
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-------- | ||
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wfsymm | ||
^^^^^^ | ||
qqqqq | ||
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-------- | ||
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Specific task scripts | ||
--------------------- | ||
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qqqqq | ||
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-------- | ||
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shape_map | ||
^^^^^^^^^ | ||
qqqqq | ||
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-------- | ||
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Using cosymlib's APIs | ||
--------------------- | ||
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qqqqq | ||
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-------- | ||
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