added formatting to verbose and logfile, fixed multiprocessing porble…

…m and GPU usage in analysis_example

README.md

@@ -63,6 +63,11 @@ Manual installation requires the following three steps:
 #### Using molearn without installation ####
 
 Molearn can used without installation by making the sure the requirements above are met, and adding the `src` directory to your path at the beginning of every script, e.g.:
+installation using conda while creating a new environment `molearn_env`
+```
+conda env create --file environment.yml -n molearn_env
+```
+
 ```
 import sys
 sys.path.insert(0, 'path/to/molearn/src')

environment.yml

@@ -18,5 +18,6 @@ dependencies:
   - ipywidgets
   - plotly
   - nglview
+  - openmmtorchplugin
   - pip:
     - geomloss

examples/analysis_example.py

@@ -6,69 +6,81 @@
 import matplotlib.pyplot as plt
 
 
-print("> Loading network parameters...")
-
-fname = f'xbb_foldingnet_checkpoints{os.sep}checkpoint_no_optimizer_state_dict_epoch167_loss0.003259085263643.ckpt'
-# change 'cpu' to 'cuda' if you have a suitable cuda enabled device
-checkpoint = torch.load(fname, map_location=torch.device('cpu'))
-net = AutoEncoder(**checkpoint['network_kwargs'])
-net.load_state_dict(checkpoint['model_state_dict'])
-
-print("> Loading training data...")
-
-MA = MolearnAnalysis()
-MA.set_network(net)
-
-# increasing the batch size makes encoding/decoding operations faster,
-# but more memory demanding
-MA.batch_size = 4
-
-# increasing processes makes DOPE and Ramachandran scores calculations faster,
-# but more more memory demanding
-MA.processes = 2
-
-# what follows is a method to re-create the training and test set
-# by defining the manual see and loading the dataset in the same order as when
-#the neural network was trained, the same train-test split will be obtained
-data = PDBData()
-data.import_pdb(f'data{os.sep}MurD_closed_selection.pdb')
-data.import_pdb(f'data{os.sep}MurD_open_selection.pdb')
-data.fix_terminal()
-data.atomselect(atoms = ['CA', 'C', 'N', 'CB', 'O'])
-data.prepare_dataset()
-data_train, data_test = data.split(manual_seed=25)
-
-# store the training and test set in the MolearnAnalysis instance
-# the second parameter of the sollowing commands can be both a PDBData instance
-# or a path to a multi-PDB file
-MA.set_dataset("training", data_train)
-MA.set_dataset("test", data_test)
-
-print("> calculating RMSD of training and test set")
-
-err_train = MA.get_error('training')
-err_test = MA.get_error('test')
-
-print(f'Mean RMSD is {err_train.mean()} for training set and {err_test.mean()} for test set')
-fig, ax = plt.subplots()
-violin = ax.violinplot([err_train, err_test], showmeans = True, )
-ax.set_xticks([1,2])
-ax.set_title('RMSD of training and test set')
-ax.set_xticklabels(['Training', 'Test'])
-plt.savefig('RMSD_plot.png')
-
-
-print("> generating error landscape")
-# build a 50x50 grid. By default, it will be 10% larger than the region occupied
-# by all loaded datasets
-MA.setup_grid(50)
-landscape_err_latent, landscape_err_3d, xaxis, yaxis = MA.scan_error()
-
-fig, ax = plt.subplots()
-c = ax.pcolormesh(xaxis, yaxis, landscape_err_latent)
-plt.savefig('Error_grid.png')
-
-
-## to visualise the GUI, execute the code above in a Jupyter notebook, then call:
-# from molearn.analysis import MolearnGUI
-# MolearnGUI(MA)
+def main():
+    print("> Loading network parameters...")
+
+    fname = f"xbb_foldingnet_checkpoints{os.sep}checkpoint_no_optimizer_state_dict_epoch167_loss0.003259085263643.ckpt"
+    # if GPU is available we will use the GPU else the CPU
+    device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+    checkpoint = torch.load(fname, map_location=device)
+    net = AutoEncoder(**checkpoint["network_kwargs"])
+    net.load_state_dict(checkpoint["model_state_dict"])
+    if torch.cuda.is_available():
+        # otherwise net is still not on the GPU
+        net.to(device)
+
+    print("> Loading training data...")
+
+    MA = MolearnAnalysis()
+    MA.set_network(net)
+
+    # increasing the batch size makes encoding/decoding operations faster,
+    # but more memory demanding
+    MA.batch_size = 4
+
+    # increasing processes makes DOPE and Ramachandran scores calculations faster,
+    # but more more memory demanding
+    MA.processes = 2
+
+    # what follows is a method to re-create the training and test set
+    # by defining the manual see and loading the dataset in the same order as when
+    # the neural network was trained, the same train-test split will be obtained
+    data = PDBData()
+    data.import_pdb(f"data{os.sep}MurD_closed_selection.pdb")
+    data.import_pdb(f"data{os.sep}MurD_open_selection.pdb")
+    data.fix_terminal()
+    data.atomselect(atoms=["CA", "C", "N", "CB", "O"])
+    data.prepare_dataset()
+    data_train, data_test = data.split(manual_seed=25)
+
+    # store the training and test set in the MolearnAnalysis instance
+    # the second parameter of the sollowing commands can be both a PDBData instance
+    # or a path to a multi-PDB file
+    MA.set_dataset("training", data_train)
+    MA.set_dataset("test", data_test)
+
+    print("> calculating RMSD of training and test set")
+
+    err_train = MA.get_error("training")
+    err_test = MA.get_error("test")
+
+    print(
+        f"Mean RMSD is {err_train.mean()} for training set and {err_test.mean()} for test set"
+    )
+    fig, ax = plt.subplots()
+    _ = ax.violinplot(
+        [err_train, err_test],
+        showmeans=True,
+    )
+    ax.set_xticks([1, 2])
+    ax.set_title("RMSD of training and test set")
+    ax.set_xticklabels(["Training", "Test"])
+    plt.savefig("RMSD_plot.png")
+
+    print("> generating error landscape")
+    # build a 50x50 grid. By default, it will be 10% larger than the region occupied
+    # by all loaded datasets
+    MA.setup_grid(50)
+    landscape_err_latent, landscape_err_3d, xaxis, yaxis = MA.scan_error()
+
+    fig, ax = plt.subplots()
+    _ = ax.pcolormesh(xaxis, yaxis, landscape_err_latent)
+    plt.savefig("Error_grid.png")
+
+    ## to visualise the GUI, execute the code above in a Jupyter notebook, then call:
+    # from molearn.analysis import MolearnGUI
+    # MolearnGUI(MA)
+
+
+if __name__ == "__main__":
+    main()