Add script to build installer and uninstaller

.github/workflows/build.yml

@@ -0,0 +1,31 @@
+name: Build
+on:
+  push:
+    branches:
+      - master
+  pull_request:
+    branches:
+      - master
+
+jobs:
+  build:
+    name: Build
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        os: [linux, macos, windows]
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+        with:
+          submodules: recursive
+      - name: Build
+        run: |
+          python build.py ${{ matrix.os }}
+      - name: Upload Artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: Raccoon2_BOINC_Installer_${{ matrix.os }}
+          path: |
+            raccoon2_boinc_installer.py
+            README.md

.gitignore

@@ -1,32 +1,2 @@
-# Prerequisites
-*.d
-
-# Compiled Object files
-*.slo
-*.lo
-*.o
-*.obj
-
-# Precompiled Headers
-*.gch
-*.pch
-
-# Compiled Dynamic libraries
-*.so
-*.dylib
-*.dll
-
-# Fortran module files
-*.mod
-*.smod
-
-# Compiled Static libraries
-*.lai
-*.la
-*.a
-*.lib
-
-# Executables
-*.exe
-*.out
-*.app
+*.pyc
+raccoon2_boinc_installer.py

.gitmodules

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+[submodule "CADD"]
+	path = CADD
+	url = https://github.com/BOINC/CADD.git

README.md

@@ -1,2 +1,51 @@
-# Raccoon2_BOINC_Plugin
-Raccon2 BOINC Plugin
+# Raccoon2 BOINC Plugin
+
+This plugin extends the functionality of [Raccoon2](https://autodock.scripps.edu/resources/raccoon2/) application by adding support for [BOINC](https://boinc.berkeley.edu/).
+
+It allows to run [Autodock Vina](https://vina.scripps.edu/) tasks on [BOINC Central](https://boinc.berkeley.edu/central/) infrastructure.
+
+IMPORTANT: To submit tasks to [BOINC Central](https://boinc.berkeley.edu/central/), please [contact](https://boinc.berkeley.edu/anderson/) us.
+
+## Installation
+
+To install the plugin, you need to have Raccoon2 1.5.7 installed.
+
+Then, navigate to the `MGLTOOLS_FOLDER` folder, and put `raccoon2_boinc_installer.py` there.
+
+Finally, you can install the plugin using the following command:
+
+### Linux/Mac:
+
+```bash
+./bin/pythonsh raccoon2_boinc_installer.py install
+```
+
+### Windows:
+Before running the command, you need to start `cmd` as an administrator, then navigate to the `MGLTOOLS_FOLDER` folder.
+
+```bash
+python.exe raccoon2_boinc_installer.py install
+```
+
+where `MGLTOOLS_FOLDER` is the folder where MGLTools is installed and `PATH_TO_PLUGIN` is the path to the this folder.
+
+## Uninstallation
+
+To uninstall the plugin, navigate to the `MGLTOOLS_FOLDER` folder, and put `raccoon2_boinc_installer.py` there.
+
+Then you can use the following command:
+
+### Linux/Mac:
+
+```bash
+./bin/pythonsh raccoon2_boinc_installer.py uninstall
+```
+
+### Windows:
+Before running the command, you need to start `cmd` as an administrator, then navigate to the `MGLTOOLS_FOLDER` folder.
+
+```bash
+python.exe raccoon2_boinc_installer.py uninstall
+```
+
+where `MGLTOOLS_FOLDER` is the folder where MGLTools is installed and `PATH_TO_PLUGIN` is the path to the this folder.

build.py

@@ -0,0 +1,73 @@
+import base64
+import hashlib
+import sys
+
+os = sys.argv[1]
+
+files = [
+    'CADD/Raccoon2/BoincClient.py',
+    'CADD/Raccoon2/gui/AA_setup.py',
+    'CADD/Raccoon2/gui/BB_ligand.py',
+    'CADD/Raccoon2/gui/CC_receptor.py',
+    'CADD/Raccoon2/gui/EE_jobmanager.py',
+    'CADD/Raccoon2/gui/FF_anaylsis.py',
+    'CADD/Raccoon2/gui/Raccoon2GUI.py',
+    'CADD/Raccoon2/gui/RaccoonEngine.py',
+    'CADD/Raccoon2/gui/icons/boinc.png'
+]
+
+def get_file_hash(file):
+    with open(file, 'rb') as f:
+        return hashlib.sha512(f.read()).hexdigest()
+
+def get_file_content(file):
+    with open(file, 'rb') as f:
+        return base64.b64encode(f.read())
+
+def build_installer_py():
+    with open('raccoon2_boinc_installer.py', 'w') as f:
+        f.write('# IMPORTANT: Do not run this file directly.\n')
+        f.write('# Please read README.md first for usage instructions.\n')
+        f.write('import base64\n')
+        f.write('import hashlib\n')
+        f.write('import os\n')
+        f.write('import shutil\n')
+        f.write('import sys\n')
+        f.write('curdir = os.getcwd()\n')
+        f.write('if len(sys.argv) > 1 and sys.argv[1] == \'install\':\n')
+        for file in files:
+            hash = get_file_hash(file)
+            content = get_file_content(file)
+            if os == 'linux' or os == 'macos':
+                f.write('   file = curdir+\'/MGLToolsPckgs/%s\'\n' % file)
+            elif os == 'windows':
+                f.write('   file = curdir+\'/Lib/site-packages/%s\'\n' % file)
+            f.write('   content = %s\n' % content)
+            f.write('   if os.path.exists(file):\n')
+            f.write('      with open(file, \'rb\') as f:\n')
+            f.write('          hash = hashlib.sha512(f.read()).hexdigest()\n')
+            f.write('      if hash != \'%s\':\n' % hash)
+            f.write('          shutil.copy(file, file+\'.orig\')\n')
+            f.write('          with open(file, \'wb\') as f:\n')
+            f.write('              f.write(base64.b64decode(content))\n')
+            f.write('      else:\n')
+            f.write('          print(\'already updated: \' + file)\n')
+            f.write('   else:\n')
+            f.write('      with open(file, \'wb\') as f:\n')
+            f.write('          f.write(base64.b64decode(content))\n')
+        f.write('   print (\'Done\')\n')
+        f.write('elif len(sys.argv) > 1 and sys.argv[1] == \'uninstall\':\n')
+        for file in files:
+            if os == 'linux' or os == 'macos':
+                f.write('   file = curdir+\'/MGLToolsPckgs/%s\'\n' % file)
+            elif os == 'windows':
+                f.write('   file = curdir+\'/Lib/site-packages/%s\'\n' % file)
+            f.write('   if os.path.exists(file+\'.orig\'):\n')
+            f.write('       shutil.copy(file+\'.orig\', file)\n')
+            f.write('       os.remove(file+\'.orig\')\n')
+        f.write('   print (\'Done\')\n')
+        f.write('else:\n')
+        f.write('   print (\'Please read README.md for usage instructions.\')\n')
+
+if __name__ == "__main__":
+    build_installer_py()