Added C++ file description comments

graphium/graphium_cpp/commute.cpp

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_commute_distances`
+//!       function, declared in commute.h and called from features.cpp
+
 #include "commute.h"
 
 #include "electrostatic.h"

graphium/graphium_cpp/commute.h

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_commute_distances` function,
+//!       defined in commute.cpp and called from features.cpp
+
 #pragma once
 
 #include "spectral.h"

graphium/graphium_cpp/electrostatic.cpp

@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_electrostatic_interactions`
+//!       and `compute_laplacian_pseudoinverse` functions,
+//!       declared in electrostatic.h and called from features.cpp and commute.cpp
+
 #include "electrostatic.h"
 
 #include "spectral.h"

graphium/graphium_cpp/electrostatic.h

@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_electrostatic_interactions`
+//!       and `compute_laplacian_pseudoinverse` functions,
+//!       defined in electrostatic.cpp and called from features.cpp and commute.cpp
+
 #pragma once
 
 #include "spectral.h"

graphium/graphium_cpp/features.cpp

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines generic feature-related functions,
+//!       some of which are declared in features.h for exporting to Python.
+
 #define DEBUG_LOGGING 0
 
 #include "features.h"

graphium/graphium_cpp/features.h

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares feature-related enums, functions, and structs,
+//!       some of which are defined in features.cpp and exported to Python.
+
 #pragma once
 
 #include <cmath>

graphium/graphium_cpp/float_features.cpp

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines functions for float-valued atom and bond features,
+//!       declared in float_features.h and called from features.cpp
+
 #include "float_features.h"
 
 #include "features.h"

graphium/graphium_cpp/float_features.h

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares functions for float-valued atom and bond features,
+//!       defined in float_features.cpp and called from features.cpp
+
 #pragma once
 
 #include "features.h"

graphium/graphium_cpp/graphium_cpp.cpp

@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file specifies which functions are exported to Python,
+//!       as well as defining `parse_mol` and `get_canonical_atom_order`,
+//!       declared in features.h and called from features.cpp and labels.cpp
+
 #include "features.h"
 #include "labels.h"
 

graphium/graphium_cpp/graphormer.cpp

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_graphormer_distances` function,
+//!       declared in graphormer.h and called from features.cpp
+
 #include "graphormer.h"
 
 #include <algorithm>

graphium/graphium_cpp/graphormer.h

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_graphormer_distances` function,
+//!       defined in graphormer.cpp and called from features.cpp
+
 #pragma once
 
 #include <stdint.h>

graphium/graphium_cpp/labels.cpp

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines functions for preprocessing and looking up label data,
+//!       some of which are declared in labels.h for exporting to Python.
+
 #include "labels.h"
 
 #include "features.h"

graphium/graphium_cpp/labels.h

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file declares functions for preprocessing and looking up label data,
+//!       for exporting to Python, defined in labels.cpp
+
 #pragma once
 
 #include <memory>

graphium/graphium_cpp/one_hot.cpp

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines functions for one-hot atom and bond features,
+//!       declared in one_hot.h and called from features.cpp
+
 #include "one_hot.h"
 #include "features.h"
 #include "float_features.h"

graphium/graphium_cpp/one_hot.h

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares functions for one-hot atom and bond features,
+//!       defined in one_hot.cpp and called from features.cpp
+
 #pragma once
 
 #include "features.h"

graphium/graphium_cpp/random_walk.cpp

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_rwse` function,
+//!       declared in random_walk.h and called from features.cpp
+
 #include "random_walk.h"
 
 #include <assert.h>

graphium/graphium_cpp/random_walk.h

@@ -1,6 +1,9 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_rwse` function,
+//!       defined in random_walk.cpp and called from features.cpp
+
 #pragma once
 
 #include <stdint.h>

graphium/graphium_cpp/spectral.cpp

@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This file defines and instantiates the `compute_laplacian_eigendecomp`
+//!       and `find_components` functions, declared in spectral.h
+//!       and called from features.cpp
+
 #include "spectral.h"
 
 #include <algorithm>

graphium/graphium_cpp/spectral.h

@@ -1,6 +1,10 @@
 // SPDX-FileCopyrightText: Copyright (c) 2024 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
 // SPDX-License-Identifier: Apache-2.0
 
+//! @file This header file declares the `compute_laplacian_eigendecomp`
+//!       and `find_components` functions, defined in spectral.cpp
+//!       and called from features.cpp
+
 #pragma once
 
 #include "features.h"