Reconcile changes directly on GitHub

.gitignore

@@ -138,6 +138,7 @@ ribosome_chain_annotation_new.csv
 static/js/heatmap_new.js
 status.txt
 static/
+old/
 
 #ignore the following dir
 uniprot_pdb_mapping/

LICENSE

@@ -0,0 +1,201 @@
+                                 Apache License
+                           Version 2.0, January 2004
+                        http://www.apache.org/licenses/
+
+   TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION
+
+   1. Definitions.
+
+      "License" shall mean the terms and conditions for use, reproduction,
+      and distribution as defined by Sections 1 through 9 of this document.
+
+      "Licensor" shall mean the copyright owner or entity authorized by
+      the copyright owner that is granting the License.
+
+      "Legal Entity" shall mean the union of the acting entity and all
+      other entities that control, are controlled by, or are under common
+      control with that entity. For the purposes of this definition,
+      "control" means (i) the power, direct or indirect, to cause the
+      direction or management of such entity, whether by contract or
+      otherwise, or (ii) ownership of fifty percent (50%) or more of the
+      outstanding shares, or (iii) beneficial ownership of such entity.
+
+      "You" (or "Your") shall mean an individual or Legal Entity
+      exercising permissions granted by this License.
+
+      "Source" form shall mean the preferred form for making modifications,
+      including but not limited to software source code, documentation
+      source, and configuration files.
+
+      "Object" form shall mean any form resulting from mechanical
+      transformation or translation of a Source form, including but
+      not limited to compiled object code, generated documentation,
+      and conversions to other media types.
+
+      "Work" shall mean the work of authorship, whether in Source or
+      Object form, made available under the License, as indicated by a
+      copyright notice that is included in or attached to the work
+      (an example is provided in the Appendix below).
+
+      "Derivative Works" shall mean any work, whether in Source or Object
+      form, that is based on (or derived from) the Work and for which the
+      editorial revisions, annotations, elaborations, or other modifications
+      represent, as a whole, an original work of authorship. For the purposes
+      of this License, Derivative Works shall not include works that remain
+      separable from, or merely link (or bind by name) to the interfaces of,
+      the Work and Derivative Works thereof.
+
+      "Contribution" shall mean any work of authorship, including
+      the original version of the Work and any modifications or additions
+      to that Work or Derivative Works thereof, that is intentionally
+      submitted to Licensor for inclusion in the Work by the copyright owner
+      or by an individual or Legal Entity authorized to submit on behalf of
+      the copyright owner. For the purposes of this definition, "submitted"
+      means any form of electronic, verbal, or written communication sent
+      to the Licensor or its representatives, including but not limited to
+      communication on electronic mailing lists, source code control systems,
+      and issue tracking systems that are managed by, or on behalf of, the
+      Licensor for the purpose of discussing and improving the Work, but
+      excluding communication that is conspicuously marked or otherwise
+      designated in writing by the copyright owner as "Not a Contribution."
+
+      "Contributor" shall mean Licensor and any individual or Legal Entity
+      on behalf of whom a Contribution has been received by Licensor and
+      subsequently incorporated within the Work.
+
+   2. Grant of Copyright License. Subject to the terms and conditions of
+      this License, each Contributor hereby grants to You a perpetual,
+      worldwide, non-exclusive, no-charge, royalty-free, irrevocable
+      copyright license to reproduce, prepare Derivative Works of,
+      publicly display, publicly perform, sublicense, and distribute the
+      Work and such Derivative Works in Source or Object form.
+
+   3. Grant of Patent License. Subject to the terms and conditions of
+      this License, each Contributor hereby grants to You a perpetual,
+      worldwide, non-exclusive, no-charge, royalty-free, irrevocable
+      (except as stated in this section) patent license to make, have made,
+      use, offer to sell, sell, import, and otherwise transfer the Work,
+      where such license applies only to those patent claims licensable
+      by such Contributor that are necessarily infringed by their
+      Contribution(s) alone or by combination of their Contribution(s)
+      with the Work to which such Contribution(s) was submitted. If You
+      institute patent litigation against any entity (including a
+      cross-claim or counterclaim in a lawsuit) alleging that the Work
+      or a Contribution incorporated within the Work constitutes direct
+      or contributory patent infringement, then any patent licenses
+      granted to You under this License for that Work shall terminate
+      as of the date such litigation is filed.
+
+   4. Redistribution. You may reproduce and distribute copies of the
+      Work or Derivative Works thereof in any medium, with or without
+      modifications, and in Source or Object form, provided that You
+      meet the following conditions:
+
+      (a) You must give any other recipients of the Work or
+          Derivative Works a copy of this License; and
+
+      (b) You must cause any modified files to carry prominent notices
+          stating that You changed the files; and
+
+      (c) You must retain, in the Source form of any Derivative Works
+          that You distribute, all copyright, patent, trademark, and
+          attribution notices from the Source form of the Work,
+          excluding those notices that do not pertain to any part of
+          the Derivative Works; and
+
+      (d) If the Work includes a "NOTICE" text file as part of its
+          distribution, then any Derivative Works that You distribute must
+          include a readable copy of the attribution notices contained
+          within such NOTICE file, excluding those notices that do not
+          pertain to any part of the Derivative Works, in at least one
+          of the following places: within a NOTICE text file distributed
+          as part of the Derivative Works; within the Source form or
+          documentation, if provided along with the Derivative Works; or,
+          within a display generated by the Derivative Works, if and
+          wherever such third-party notices normally appear. The contents
+          of the NOTICE file are for informational purposes only and
+          do not modify the License. You may add Your own attribution
+          notices within Derivative Works that You distribute, alongside
+          or as an addendum to the NOTICE text from the Work, provided
+          that such additional attribution notices cannot be construed
+          as modifying the License.
+
+      You may add Your own copyright statement to Your modifications and
+      may provide additional or different license terms and conditions
+      for use, reproduction, or distribution of Your modifications, or
+      for any such Derivative Works as a whole, provided Your use,
+      reproduction, and distribution of the Work otherwise complies with
+      the conditions stated in this License.
+
+   5. Submission of Contributions. Unless You explicitly state otherwise,
+      any Contribution intentionally submitted for inclusion in the Work
+      by You to the Licensor shall be under the terms and conditions of
+      this License, without any additional terms or conditions.
+      Notwithstanding the above, nothing herein shall supersede or modify
+      the terms of any separate license agreement you may have executed
+      with Licensor regarding such Contributions.
+
+   6. Trademarks. This License does not grant permission to use the trade
+      names, trademarks, service marks, or product names of the Licensor,
+      except as required for reasonable and customary use in describing the
+      origin of the Work and reproducing the content of the NOTICE file.
+
+   7. Disclaimer of Warranty. Unless required by applicable law or
+      agreed to in writing, Licensor provides the Work (and each
+      Contributor provides its Contributions) on an "AS IS" BASIS,
+      WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or
+      implied, including, without limitation, any warranties or conditions
+      of TITLE, NON-INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A
+      PARTICULAR PURPOSE. You are solely responsible for determining the
+      appropriateness of using or redistributing the Work and assume any
+      risks associated with Your exercise of permissions under this License.
+
+   8. Limitation of Liability. In no event and under no legal theory,
+      whether in tort (including negligence), contract, or otherwise,
+      unless required by applicable law (such as deliberate and grossly
+      negligent acts) or agreed to in writing, shall any Contributor be
+      liable to You for damages, including any direct, indirect, special,
+      incidental, or consequential damages of any character arising as a
+      result of this License or out of the use or inability to use the
+      Work (including but not limited to damages for loss of goodwill,
+      work stoppage, computer failure or malfunction, or any and all
+      other commercial damages or losses), even if such Contributor
+      has been advised of the possibility of such damages.
+
+   9. Accepting Warranty or Additional Liability. While redistributing
+      the Work or Derivative Works thereof, You may choose to offer,
+      and charge a fee for, acceptance of support, warranty, indemnity,
+      or other liability obligations and/or rights consistent with this
+      License. However, in accepting such obligations, You may act only
+      on Your own behalf and on Your sole responsibility, not on behalf
+      of any other Contributor, and only if You agree to indemnify,
+      defend, and hold each Contributor harmless for any liability
+      incurred by, or claims asserted against, such Contributor by reason
+      of your accepting any such warranty or additional liability.
+
+   END OF TERMS AND CONDITIONS
+
+   APPENDIX: How to apply the Apache License to your work.
+
+      To apply the Apache License to your work, attach the following
+      boilerplate notice, with the fields enclosed by brackets "[]"
+      replaced with your own identifying information. (Don't include
+      the brackets!)  The text should be enclosed in the appropriate
+      comment syntax for the file format. We also recommend that a
+      file or class name and description of purpose be included on the
+      same "printed page" as the copyright notice for easier
+      identification within third-party archives.
+
+   Copyright [yyyy] [name of copyright owner]
+
+   Licensed under the Apache License, Version 2.0 (the "License");
+   you may not use this file except in compliance with the License.
+   You may obtain a copy of the License at
+
+       http://www.apache.org/licenses/LICENSE-2.0
+
+   Unless required by applicable law or agreed to in writing, software
+   distributed under the License is distributed on an "AS IS" BASIS,
+   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+   See the License for the specific language governing permissions and
+   limitations under the License.

README.md

@@ -1,4 +1,32 @@
-# Correspondence_Server
-This repository contains the code for the R3DMCS Flask server, available
-at http://rna.bgsu.edu/correspondence
-The RNA 3D Motif Correspondence Server allows querying RNA 3D motifs or specific nucleotide sets in an RNA-containing PDB structure. It then identifies corresponding nucleotides in other structures of the same molecule type from the same species or different species. The results are presented in a table based on geometric similarity, with more similar instances grouped together. An interactive heatmap with a 3D viewer visually displays the geometric differences between the motif instances. The formation of separate clusters in the heatmap may indicate variable motif geometries linked to biological function or ligand binding. R3DMCS is pronounced "Red Max".
+# RNA 3D Motif Correspondence Server (R3DMCS)
+
+## Background
+This repository contains the code for the **[R3DMCS web server](https://rna.bgsu.edu/correspondence)**<br><br>
+The **RNA 3D Motif Correspondence Server** allows querying **[RNA 3D motifs](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3854523/)** or specific nucleotide sets in an RNA-containing PDB structure. It then identifies corresponding nucleotides in other structures of the same molecule type from the same species or different species. The results are presented in a table based on geometric similarity, with more similar instances grouped together. An interactive heatmap with a 3D viewer visually displays the geometric differences between the motif instances. The formation of separate clusters in the heatmap may indicate variable motif geometries linked to biological function or ligand binding. R3DMCS is pronounced "Red Max".
+
+## Documentation
+Please refer to the **[Help](https://bgsu-rna.github.io/RNA-3D-correspondence/help)** page for detailed guidelines on how to create and run queries on the R3DMCS server.
+
+Below is a brief description of the key files in the repository:
+- **app.py**: The main program that manages routes in the Flask server.
+- **process_input.py**: Determines the type of input provided to the server.
+- **query_service.py**: Returns the complete list of nucleotides (nts) for the input query.
+- **equivalence_class_service.py**: Retrieves the members of an Equivalence Class (EC) that is part of the [Representative Sets of RNA 3D structures](https://rna.bgsu.edu/rna3dhub/nrlist) for the given resolution and experimental method.
+- **pairwise_service.py**: Provides pairwise annotations for equivalent nucleotide (nt) or motif instances.
+- **rotation.py**: Returns the base rotation data for equivalent instances.
+- **center.py**: Provides the base center data for equivalent instances.
+- **discrepancy.py**: Calculates the discrepancy between equivalent nucleotide (nt) or motif instances.
+- **ordering_similarity.py**: Orders equivalent nucleotide (nt) or motif instances based on similarity.
+- **get_neighboring_chains.py**: Finds the neighboring chains that are within 10 Angstroms of the input nts.
+- **utility.py**: Handles various utility tasks.
+- **map_across_species.py**: Returns equivalent nts across Rfam family.
+
+## Authors
+- **[Sri Devan Appasamy](https://www.ebi.ac.uk/people/person/sri-devan-appasamy/)**
+- **[Craig L. Zirbel](https://www.bgsu.edu/arts-and-sciences/mathematics-and-statistics/faculty-and-staff/craig-zirbel.html)**
+
+## License
+Licensed under the Apache License, Version 2.0. Please see [LICENSE](https://github.com/BGSU-RNA/RNA-3D-correspondence/blob/master/LICENSE).
+
+## Acknowledgements
+We dedicate this server to the memory of **[Neocles Leontis](https://www.bgsu.edu/arts-and-sciences/chemistry/faculty/neocles-b-leontis.html)**, our research mentor and collaborator, who inspired all of our work with RNA 3D structures.

_config.yml

@@ -0,0 +1,19 @@
+title: R3DMCS Documentation
+baseurl: "/RNA-3D-correspondence"
+url: "https://bgsu-rna.github.io"
+remote_theme: just-the-docs/just-the-docs
+
+# Enable the jekyll-remote-theme plugin
+plugins:
+  - jekyll-remote-theme
+
+nav_enabled: true
+
+color_scheme: dark
+
+# Set a path/url to a favicon that will be displayed by the browser
+favicon_ico: "/assets/C_icon.png"
+
+
+# Markdown processing
+markdown: kramdown

app/app.py

@@ -992,6 +992,14 @@ def basepair_bar_diagram():
 
     """
 
+    query_parameters = request.args
+
+    if query_parameters.get('input_form','').lower() == 'true':
+        return render_template("basepair_bar_diagram.html",input_parameters=query_parameters)
+
+    if query_parameters.get('chains','') == '':
+        return render_template("basepair_bar_diagram.html",input_parameters=query_parameters)
+
     from flask import send_file
     import os
 
@@ -1115,6 +1123,8 @@ def circular_diagram():
     text = str(query_parameters.get('text',default='all',type=str))
     color = str(query_parameters.get('color',default='default',type=str))
     hn = str(query_parameters.get('hn',default=False,type=str))
+    interchain = str(query_parameters.get('interchain',default='show',type=str))
+    intrachain = str(query_parameters.get('intrachain',default='show',type=str))
     if hn.lower() == "true":
         hn = True
     elif hn.lower() == "false":
@@ -1129,12 +1139,12 @@ def circular_diagram():
     #  = str(query_parameters.get('',default='',type=str))
     #  = str(query_parameters.get('',default='',type=str))
     #  = str(query_parameters.get('',default='',type=str))
-
+   
 
     output_path = '/var/www/correspondence/circular_diagram_pdf'
 
     try:
-        filename_ps = circular_diagram_16.main(chains_string, output_path, helix_size=hs, coloring=color, dim=dim, hide=hide, text=text, show_helix_number=hn, show_nucleotides_with_no_3D_interactions=n3d)
+        filename_ps = circular_diagram_16.main(chains_string, output_path, interchain = interchain, intrachain=intrachain, helix_size=hs, coloring=color, dim=dim, hide=hide, text=text, show_helix_number=hn, show_nucleotides_with_no_3D_interactions=n3d)
     except Exception as e:
         exception_type, exception_object, exception_traceback = sys.exc_info()
         line_number = exception_traceback.tb_lineno
@@ -1164,6 +1174,8 @@ def circular_diagram():
     except Exception as e:
         return str(e)
 
+
+
 # Handle errors of different types
 # Remove 301 for new server in 2024
 # @app.errorhandler(301)

app/templates/index.html

@@ -23,7 +23,7 @@
               <a class="nav-link active" aria-current="page" href="https://rna.bgsu.edu/rna3dhub/" target="_blank">RNA 3D Hub</a>
             </li>
             <li class="nav-item">
-              <a class="nav-link" href="https://bgsu-rna.github.io/RNA-3D-correspondence/help.html" target="_blank">Help</a>
+              <a class="nav-link" href="https://bgsu-rna.github.io/RNA-3D-correspondence/help" target="_blank">Help</a>
             </li>
             <li class="nav-item">
               <a class="nav-link" href="https://www.bgsu.edu/research/rna/APIs.html" target="_blank">APIs</a>