{"id":37617644,"url":"https://github.com/bio-phys/capriqorn","last_synced_at":"2026-01-16T10:33:32.175Z","repository":{"id":92566404,"uuid":"101063214","full_name":"bio-phys/capriqorn","owner":"bio-phys","description":"Capriqorn: CAlculation of P(R) and I(Q) Of macRomolecules in solutioN","archived":false,"fork":false,"pushed_at":"2020-09-17T18:25:24.000Z","size":12397,"stargazers_count":10,"open_issues_count":2,"forks_count":1,"subscribers_count":4,"default_branch":"master","last_synced_at":"2026-01-04T11:54:10.152Z","etag":null,"topics":["dynamics","molecular","python","saxs","science","simulations","waxs"],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/bio-phys.png","metadata":{"files":{"readme":"README.rst","changelog":null,"contributing":null,"funding":null,"license":"LICENSE.txt","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2017-08-22T13:00:22.000Z","updated_at":"2024-11-27T20:25:35.000Z","dependencies_parsed_at":null,"dependency_job_id":"6e7c4959-52d1-4b42-af00-441e482cd157","html_url":"https://github.com/bio-phys/capriqorn","commit_stats":{"total_commits":113,"total_committers":7,"mean_commits":"16.142857142857142","dds":"0.38053097345132747","last_synced_commit":"8f514deaf301643a38a4d101e3ada1ae10a1abc6"},"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/bio-phys/capriqorn","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bio-phys%2Fcapriqorn","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bio-phys%2Fcapriqorn/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bio-phys%2Fcapriqorn/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bio-phys%2Fcapriqorn/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/bio-phys","download_url":"https://codeload.github.com/bio-phys/capriqorn/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/bio-phys%2Fcapriqorn/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28478050,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-16T06:30:42.265Z","status":"ssl_error","status_checked_at":"2026-01-16T06:30:16.248Z","response_time":107,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["dynamics","molecular","python","saxs","science","simulations","waxs"],"created_at":"2026-01-16T10:33:31.347Z","updated_at":"2026-01-16T10:33:32.166Z","avatar_url":"https://github.com/bio-phys.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"Capriqorn\n=========\n\n.. image:: doc/img/capriqorn_logo_480.png\n   :align: center\n\nIntroduction\n------------\n\nCapriqorn (CAlculation of P(R) and I(Q) Of macRomolecules in solutioN) is a molecular dynamics (MD)\ndata analysis package written in Python.  It calculates the radial particle-pair\ndistribution function p(r) and the intensity I(q) from MD frames.\n\nCapriqorn requires the Cadishi package to perform distance histogram\ncalculations.\n\nCapriqorn was developed, built, and tested on SUSE Linux Enterprise Server 11 SP\n4, Ubuntu Linux 14.04 LTS, and Scientific Linux 7 using cPython 2.7.11 from the\nAnaconda Python distribution.  It requires NumPy, SciPy, h5py, MDAnalysis and\nCadishi (https://github.com/bio-phys/cadishi) .\n\n\nDocumentation\n-------------\n\nDocumentation is available at `http://capriqorn.readthedocs.io/en/latest/\n\u003chttp://capriqorn.readthedocs.io/en/latest/\u003e`_.\nAlternatively, you may access the local copy at `doc/html/index.html` after having\ncloned the repository.\n\n\nInstallation\n------------\n\nThe package is installed in the Pythonic way e.g. as follows::\n\n$ python setup.py install --user  # install into the user's home directory\n\nMake sure to add `$HOME/.local/bin` to your PATH environment variable.\n\n\nQuick start guide\n-----------------\n\nCapriqorn provides a single executable `capriq` that gives access to the\ncalculations.  Run `capriq --help` to get an overview on the available commands\nand options.\n\nTo run an example calculation based on the data set included in Capriqorn\nproceed as follows::\n\n1. Run `capriq example` to generate the necessary YAML input files for the\n   preprocessor, the histogram calculation, and the postprocessor.\n   Optionally, inspect and adapt the parameter files.\n2. Run the preprocessor `capriq preproc`.\n3. Run `capriq histo`\n4. Run `capriq postproc`\n\nNote that the step 2 is equivalent to the `cadishi` commands.\n\n\nLicensing\n---------\n\nCapriqorn is released under the GPLv2 license. See the file\n`LICENSE.txt` for details.\n\nCopyright 2015 - 2017: Juergen Koefinger, Klaus Reuter, Max Linke\n\n\nCITATION\n--------\n\nPlease cite\n\n| `Atomic-resolution structural information from scattering experiments on macromolecules in solution \u003chttps://journals.aps.org/pre/pdf/10.1103/PhysRevE.87.052712\u003e`_\n| Jürgen Köfinger and Gerhard Hummer\n| Phys. Rev. E 87, 052712 (2013)\n\nFor your convenience, we provide citations in the bibtex format and the endnote format in the folder `doc/citations`.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbio-phys%2Fcapriqorn","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbio-phys%2Fcapriqorn","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbio-phys%2Fcapriqorn/lists"}