chemfiles
Library for reading and writing chemistry files
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Download Latest Version (.zip)- docs.yml
- tests.yml
- MinGW-Toolchain.cmake
- CheckCompilerFlag.cmake
- CheckSourceCompiles.cmake
- CMakeCheckCompilerFlagCommonPatterns.cmake
- chemfiles-config.cmake.in
- chemfiles-iwyu.imp
- ClangTidy.cmake
- CompilerFlags.cmake
- FindSphinx.cmake
- IncludeWhatYouUse.cmake
- uninstall.in.cmake
- chfl_example.py
- chfl_selection.py
- htmlhidden.py
- chfl_atom.rst
- chfl_cell.rst
- chfl_frame.rst
- chfl_property.rst
- chfl_residue.rst
- chfl_selection.rst
- chfl_topology.rst
- chfl_trajectory.rst
- index.rst
- misc.rst
- atom.rst
- frame.rst
- helpers.rst
- index.rst
- misc.rst
- property.rst
- residue.rst
- selection.rst
- topology.rst
- trajectory.rst
- unitcell.rst
- binary-files.rst
- index.rst
- text-files.rst
- contributing.rst
- format.rst
- internals.rst
- atom.toml
- frame.toml
- residue.toml
- .gitignore
- c-tutorials.rst
- cxx-tutorials.rst
- formats.rst
- index.rst
- installation.rst
- overview.rst
- properties.rst
- selections.rst
- chemfiles.css
- classes.png
- classes.svg
- page.html
- sidebar-toc.html
- CMakeLists.txt
- conf.py.in
- Doxyfile.in
- extract-formats-doc.cpp
- README.md
- requirements.txt
- generate.c
- indexes.c
- select.c
- generate.cpp
- indexes.cpp
- select.cpp
- CMakeLists.txt
- README.md
- bzip2.tar.gz
- CMakeLists.txt
- fmt.tar.gz
- gemmi.tar.gz
- lzma.tar.gz
- mmtf-cpp.tar.gz
- molfiles.tar.gz
- pugixml.tar.gz
- README.md
- tng.tar.gz
- zlib.tar.gz
- atom.h
- cell.h
- frame.h
- misc.h
- property.h
- residue.h
- selection.h
- shared_allocator.hpp
- topology.h
- trajectory.h
- types.h
- utils.hpp
- optional.hpp
- span.hpp
- BinaryFile.hpp
- Bz2File.hpp
- GzFile.hpp
- MemoryBuffer.hpp
- MemoryFile.hpp
- Netcdf3File.hpp
- PlainFile.hpp
- TNGFile.hpp
- XDRFile.hpp
- XzFile.hpp
- AmberNetCDF.hpp
- CIF.hpp
- CML.hpp
- CSSR.hpp
- DCD.hpp
- GRO.hpp
- LAMMPSData.hpp
- LAMMPSTrajectory.hpp
- mmCIF.hpp
- MMTF.hpp
- MOL2.hpp
- Molfile.hpp
- PDB.hpp
- SDF.hpp
- SMI.hpp
- Tinker.hpp
- TNG.hpp
- TPR.hpp
- TRR.hpp
- XTC.hpp
- XYZ.hpp
- expr.hpp
- lexer.hpp
- NumericValues.hpp
- parser.hpp
- Atom.hpp
- config.in.h
- Connectivity.hpp
- Error.hpp
- error_fmt.hpp
- File.hpp
- Format.hpp
- FormatFactory.hpp
- FormatMetadata.hpp
- Frame.hpp
- misc.hpp
- mutex.hpp
- parse.hpp
- pdb_connectivity.hpp
- periodic_table.hpp
- Property.hpp
- Residue.hpp
- Selection.hpp
- sorted_set.hpp
- Topology.hpp
- Trajectory.hpp
- types.hpp
- UnitCell.hpp
- unreachable.hpp
- utils.hpp
- warnings.hpp
- chemfiles.h
- chemfiles.hpp
- build-docs.sh
- check-exported-symbols.py
- pdb_connectivity.py
- periodic_table.py
- atom.cpp
- cell.cpp
- frame.cpp
- misc.cpp
- property.cpp
- residue.cpp
- selection.cpp
- shared_allocator.cpp
- topology.cpp
- trajectory.cpp
- BinaryFile.cpp
- Bz2File.cpp
- GzFile.cpp
- MemoryBuffer.cpp
- MemoryFile.cpp
- Netcdf3File.cpp
- PlainFile.cpp
- TNGFile.cpp
- XDRFile.cpp
- XzFile.cpp
- AmberNetCDF.cpp
- CIF.cpp
- CML.cpp
- CSSR.cpp
- DCD.cpp
- GRO.cpp
- LAMMPSData.cpp
- LAMMPSTrajectory.cpp
- mmCIF.cpp
- MMTF.cpp
- MOL2.cpp
- Molfile.cpp
- PDB.cpp
- SDF.cpp
- SMI.cpp
- Tinker.cpp
- TNG.cpp
- TPR.cpp
- TRR.cpp
- XTC.cpp
- XYZ.cpp
- expr.cpp
- lexer.cpp
- NumericValues.cpp
- parser.cpp
- Atom.cpp
- Connectivity.cpp
- File.cpp
- Format.cpp
- FormatFactory.cpp
- FormatMetadata.cpp
- Frame.cpp
- guess_format.cpp
- parse.cpp
- pdb_connectivity.cpp
- periodic_table.cpp
- Property.cpp
- Residue.cpp
- Selection.cpp
- Topology.cpp
- Trajectory.cpp
- UnitCell.cpp
- utils.cpp
- warnings.cpp
- atom.cpp
- cell.cpp
- frame.cpp
- misc.cpp
- property.cpp
- residue.cpp
- selections.cpp
- shared_allocator.cpp
- topology.cpp
- trajectory.cpp
- utils.cpp
- atom.cpp
- atomic_number.cpp
- charge.cpp
- covalent_radius.cpp
- full_name.cpp
- mass.cpp
- name.cpp
- properties.cpp
- property.cpp
- type.cpp
- vdw_radius.cpp
- atomic_number.c
- charge.c
- chfl_atom.c
- copy.c
- covalent_radius.c
- from_frame.c
- from_topology.c
- full_name.c
- list_properties.c
- mass.c
- name.c
- properties_count.c
- property.c
- set_charge.c
- set_mass.c
- set_name.c
- set_type.c
- type.c
- vdw_radius.c
- angles.c
- chfl_cell.c
- copy.c
- from_frame.c
- from_matrix.c
- lengths.c
- matrix.c
- set_angles.c
- set_lengths.c
- set_shape.c
- shape.c
- volume.c
- wrap.c
- add_atom.c
- add_bond.c
- add_residue.c
- add_velocities.c
- angle.c
- atoms_count.c
- chfl_frame.c
- clear_bonds.c
- copy.c
- dihedral.c
- distance.c
- guess_bonds.c
- has_velocities.c
- index.c
- list_properties.c
- out_of_plane.c
- positions.c
- properties_count.c
- property.c
- remove.c
- remove_bond.c
- resize.c
- set_cell.c
- set_index.c
- set_topology.c
- velocities.c
- bool.c
- double.c
- kind.c
- string.c
- vector3d.c
- add_atom.c
- atoms.c
- atoms_count.c
- chfl_residue.c
- contains.c
- copy.c
- for_atom.c
- from_topology.c
- id.c
- list_properties.c
- name.c
- properties_count.c
- property.c
- with_id.c
- chfl_selection.c
- copy.c
- evaluate.c
- matches.c
- size.c
- string.c
- add_atom.c
- add_bond.c
- add_residue.c
- angles.c
- angles_count.c
- atoms_count.c
- bond_order.c
- bonds.c
- bonds_count.c
- chfl_topology.c
- clear_bonds.c
- copy.c
- dihedrals.c
- dihedrals_count.c
- from_frame.c
- impropers.c
- impropers_count.c
- remove.c
- remove_bond.c
- residues_count.c
- residues_linked.c
- resize.c
- memory_buffer.c
- memory_reader.c
- memory_writer.c
- open.c
- path.c
- read.c
- read_at.c
- set_cell.c
- set_topology.c
- size.c
- topology_file.c
- with_format.c
- write.c
- chfl_clear_errors.c
- chfl_formats_list.c
- chfl_free.c
- chfl_guess_format.c
- chfl_last_error.c
- chfl_set_warning_callback.c
- chfl_version.c
- angles.cpp
- cell-0.cpp
- cell-1.cpp
- cell-2.cpp
- cell-matrix.cpp
- lengths.cpp
- matrix.cpp
- shape.cpp
- volume.cpp
- wrap.cpp
- angle.cpp
- bond.cpp
- dihedral.cpp
- improper.cpp
- add_atom.cpp
- add_bond.cpp
- add_residue.cpp
- add_velocities.cpp
- angle.cpp
- cell.cpp
- clear_bonds.cpp
- clone.cpp
- dihedral.cpp
- distance.cpp
- frame.cpp
- get.cpp
- guess_bonds.cpp
- index.cpp
- indexing.cpp
- iterate.cpp
- out_of_plane.cpp
- positions.cpp
- properties.cpp
- remove.cpp
- remove_bond.cpp
- reserve.cpp
- resize.cpp
- set.cpp
- size.cpp
- topology.cpp
- velocities.cpp
- determinant.cpp
- invert.cpp
- matrix3d-unit.cpp
- matrix3d-zero.cpp
- matrix3d.cpp
- ops.cpp
- transpose.cpp
- as_bool.cpp
- as_double.cpp
- as_string.cpp
- as_vector3d.cpp
- bool.cpp
- double.cpp
- get_kind.cpp
- string.cpp
- vector3d.cpp
- add_atom.cpp
- contains.cpp
- id.cpp
- iterate.cpp
- name.cpp
- properties.cpp
- property.cpp
- residue-1.cpp
- residue-2.cpp
- size.cpp
- evaluate.cpp
- list.cpp
- match.cpp
- selection.cpp
- size.cpp
- string.cpp
- add_atom.cpp
- add_bond.cpp
- add_residue.cpp
- angles.cpp
- are_linked.cpp
- bond_order.cpp
- bonds.cpp
- clear_bonds.cpp
- dihedrals.cpp
- impropers.cpp
- index.cpp
- iterate.cpp
- remove.cpp
- remove_bond.cpp
- reserve.cpp
- residue.cpp
- residue_for_atom.cpp
- residues.cpp
- resize.cpp
- size.cpp
- topology.cpp
- close.cpp
- done.cpp
- memory_buffer.cpp
- memory_reader.cpp
- memory_writer.cpp
- path.cpp
- read.cpp
- read_at.cpp
- set_cell.cpp
- set_topology.cpp
- size.cpp
- trajectory.cpp
- write.cpp
- cross.cpp
- dot.cpp
- norm.cpp
- ops.cpp
- vector3d-0.cpp
- vector3d-3.cpp
- formats_list.cpp
- guess_format.cpp
- set_warning_callback.cpp
- catch.hpp
- CMakeLists.txt
- helpers.cpp
- helpers.hpp
- binary-files.cpp
- bz2-file.cpp
- gz-file.cpp
- memory-file.cpp
- netcdf3-file.cpp
- plain-file.cpp
- tng-file.cpp
- xdr-file.cpp
- xz-file.cpp
- amber-netcdf.cpp
- amber-restart.cpp
- cif.cpp
- cml.cpp
- compressed-xyz.cpp
- cssr.cpp
- dcd.cpp
- gro.cpp
- lammps-data.cpp
- lammps-trajectory.cpp
- mmcif.cpp
- mmtf.cpp
- mol2.cpp
- molden-molfile.cpp
- pdb.cpp
- psf-molfile.cpp
- sdf.cpp
- smi.cpp
- tinker.cpp
- tng.cpp
- tpr.cpp
- trr.cpp
- xtc.cpp
- xyz.cpp
- check-capi-docs.py
- check-error-messages.py
- check-external-size.py
- check-public-headers.py
- check-used-functions.py
- lexer.cpp
- numeric-values.cpp
- parser.cpp
- atoms.cpp
- cell.cpp
- CMakeLists.txt
- factory.cpp
- frame.cpp
- parse.cpp
- property.cpp
- residue.cpp
- selection.cpp
- topology.cpp
- trajectory.cpp
- types.cpp
- utils.cpp
- valgrind.supp
- .codecov.yml
- .gitignore
- AUTHORS
- CHANGELOG.md
- CMakeLists.txt
- Contributing.md
- LICENSE
- README.md
- VERSION
# Installation Guide
1. Get the code
git clone https://github.com/chemfiles/chemfiles
Downloads the entire project code from GitHub to your computer.
cd chemfiles
Moves into the project folder you just downloaded.
2. CMake
Medium RecommendedPrerequisites
cmake ..
Analyzes the source code and generates build configuration files (must be run inside the build folder).
Check that an executable was created inside the build folder, then run it directly (e.g. ./build/app_name).
Pulled directly from this repo's README.
3. Python
EasyPrerequisites
pip install -r doc/requirements.txt
Installs the Python libraries listed in requirements.txt (or similar).
python <์คํํ ํ์ผ๋ช
>.py # README์์ ์ ํํ ์คํ ํ์ผ๋ช
์ ํ์ธํ์ธ์
Runs the Python script (or module).
If it runs without errors and prints output in the terminal, it worked.
// repository documentation
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