modify prot

.gitignore

@@ -0,0 +1,132 @@
+# Byte-compiled / optimized / DLL files
+**/__pycache__/
+__pycache__/
+*.py[cod]
+*$py.class
+.github
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# Lightning /research  
+test_tube_exp/
+tests/tests_tt_dir/
+tests/save_dir
+default/   
+data/
+test_tube_logs/
+test_tube_data/
+datasets/
+model_weights/
+tests/save_dir  
+tests/tests_tt_dir/
+processed/
+raw/
+
+# 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/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+.hypothesis/
+.pytest_cache/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# pyenv
+.python-version
+
+# celery beat schedule file
+celerybeat-schedule
+
+# 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/
+
+# IDEs
+.idea
+.vscode
+
+# seed project
+lightning_logs/
+MNIST
+.DS_Store
+**/nohup
+*.out

models/flow_module.py

@@ -460,7 +460,6 @@ class FlowModule(LightningModule):
             diffuse_mask = torch.ones(1, sample_length, device=device)
 
 
-        self.prot_df = pd.DataFrame(columns=['prot_path','length'])
         for i in range(num_batch):
             sample_dir = sample_dirs[i]
             
@@ -478,11 +477,6 @@ class FlowModule(LightningModule):
                 trans_1=trans_1, rotmats_1=rotmats_1, diffuse_mask=diffuse_mask
             )
 
-            append = pd.DataFrame([[prot_traj_dir, sample_length]], columns=self.prot_df.columns)
-            if not os.path.exists(os.path.join(self.inference_dir, 'prot_df.csv')):
-                append.to_csv(os.path.join(self.inference_dir, 'prot_df.csv'), index=False)
-            else:
-                append.to_csv(os.path.join(self.inference_dir, 'prot_df.csv'), mode='a', header=False, index=False)
 
 
             finish_sample_time = time.time()