diff --git a/.gitignore b/.gitignore index b56ad0a304..c9490da5c1 100644 --- a/.gitignore +++ b/.gitignore @@ -1,2 +1,156 @@ docs/build -.DS_Store \ No newline at end of file +.DS_Store +.vscode +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ +cover/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +.pybuilder/ +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +# For a library or package, you might want to ignore these files since the code is +# intended to run in multiple environments; otherwise, check them in: +# .python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# poetry +# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control. +# This is especially recommended for binary packages to ensure reproducibility, and is more +# commonly ignored for libraries. +# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control +#poetry.lock + +# pdm +# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control. +#pdm.lock +# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it +# in version control. +# https://pdm.fming.dev/#use-with-ide +.pdm.toml + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +# pytype static type analyzer +.pytype/ + +# Cython debug symbols +cython_debug/ diff --git a/python/avogadro/cjson.py b/python/avogadro/cjson.py new file mode 100644 index 0000000000..7d07468d63 --- /dev/null +++ b/python/avogadro/cjson.py @@ -0,0 +1,79 @@ +""" +/****************************************************************************** + This source file is part of the Avogadro project. + This source code is released under the New BSD License, (the "License"). +******************************************************************************/ +""" +import json +class Cjson: + """ + This Class is intended to read Cjson files + with python libraries and perform certain + methods on files and convert them back to Cjson + files as required + """ + def __init__(self): + pass + def __from_cjson(self, filePath): + '''Use to read CJson formats by converting them to python dictionaries''' + with open(filePath, 'r') as cjsonFile: + py_dict_data = json.load(cjsonFile) + return py_dict_data + def __to_cjson(self, cjson_dict_file): + '''It converts python dictionaries to CJson format''' + cjsonData = json.dumps(cjson_dict_file, indent=4) + return (cjsonData) + def get_atoms_coords(self,filePath): + """ + It helps to get the co-ordinates of individual elements/atoms in the format + [ + x co-ordinate + y co-ordinate + z co-ordinate + Atomic Number of Element + ] + """ + data = self.__from_cjson(filePath) + coords = data["atoms"]["coords"]["3d"] + elements = data["atoms"]["elements"]["number"] + element_coords = [(*coords[i*3:(i+1)*3], elements[i]) for i in range(0, int(len(coords) / 3))] + cjson_dict = {"element-coordinates" :element_coords} + return self.__to_cjson(cjson_dict) + def get_elements(self, filePath): + ''' + returns all the elements present in cjson file + ''' + data = self.__from_cjson(filePath) + elements = data["atoms"]["elements"]["number"] + return elements + def get_coordinates(self,filePath): + ''' + returns the coordinate array + ''' + data = self.__from_cjson(filePath) + coords = data["atoms"]["coords"]["3d"] + return coords + def set_atoms_coordinates(self, filePath, coords_array): + ''' + it updates the coordinates array in cjson file + ''' + data = self.__from_cjson(filePath) + data["atoms"]["coords"]["3d"] = coords_array + return self.__to_cjson(data) + def set_elements(self, filePath, elements_array): + ''' + It sets all the elements present in the cjson file + where elements are set/recognized by their atomic numbers + ''' + data = self.__from_cjson(filePath) + data["atoms"]["elements"]["number"] = elements_array + return self.__to_cjson(data) + def set_coordinates(self, filePath, coords_array): + ''' + It helps to set all coordinates of the + cjson file where coordinates of all elements + can be changed by an input array of coords_array + ''' + data = self.__from_cjson(filePath) + data["atoms"]["coords"]["3d"] = coords_array + return self.__to_cjson(data) \ No newline at end of file