diff --git a/graphium/graphium_cpp/commute.cpp b/graphium/graphium_cpp/commute.cpp index bdebdd41..8dc13ec6 100644 --- a/graphium/graphium_cpp/commute.cpp +++ b/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" diff --git a/graphium/graphium_cpp/commute.h b/graphium/graphium_cpp/commute.h index 3a46fbfb..9d8b2d87 100644 --- a/graphium/graphium_cpp/commute.h +++ b/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" diff --git a/graphium/graphium_cpp/electrostatic.cpp b/graphium/graphium_cpp/electrostatic.cpp index ad778d7a..2271f1a1 100644 --- a/graphium/graphium_cpp/electrostatic.cpp +++ b/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" diff --git a/graphium/graphium_cpp/electrostatic.h b/graphium/graphium_cpp/electrostatic.h index b7280192..5e10583a 100644 --- a/graphium/graphium_cpp/electrostatic.h +++ b/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" diff --git a/graphium/graphium_cpp/features.cpp b/graphium/graphium_cpp/features.cpp index c3f2a6ee..744d255f 100644 --- a/graphium/graphium_cpp/features.cpp +++ b/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" diff --git a/graphium/graphium_cpp/features.h b/graphium/graphium_cpp/features.h index 6d06af64..0164112d 100644 --- a/graphium/graphium_cpp/features.h +++ b/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> diff --git a/graphium/graphium_cpp/float_features.cpp b/graphium/graphium_cpp/float_features.cpp index a7e672a4..8b2b27d9 100644 --- a/graphium/graphium_cpp/float_features.cpp +++ b/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" diff --git a/graphium/graphium_cpp/float_features.h b/graphium/graphium_cpp/float_features.h index ef0c0cfd..9ec49d97 100644 --- a/graphium/graphium_cpp/float_features.h +++ b/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" diff --git a/graphium/graphium_cpp/graphium_cpp.cpp b/graphium/graphium_cpp/graphium_cpp.cpp index a5bc7d2b..84909d08 100644 --- a/graphium/graphium_cpp/graphium_cpp.cpp +++ b/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" diff --git a/graphium/graphium_cpp/graphormer.cpp b/graphium/graphium_cpp/graphormer.cpp index 059d8512..a822c8e8 100644 --- a/graphium/graphium_cpp/graphormer.cpp +++ b/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> diff --git a/graphium/graphium_cpp/graphormer.h b/graphium/graphium_cpp/graphormer.h index 87b11064..0ff1acc3 100644 --- a/graphium/graphium_cpp/graphormer.h +++ b/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> diff --git a/graphium/graphium_cpp/labels.cpp b/graphium/graphium_cpp/labels.cpp index 5b6afd9b..9dff22e7 100644 --- a/graphium/graphium_cpp/labels.cpp +++ b/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" diff --git a/graphium/graphium_cpp/labels.h b/graphium/graphium_cpp/labels.h index ad8dcca2..d1434a45 100644 --- a/graphium/graphium_cpp/labels.h +++ b/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> diff --git a/graphium/graphium_cpp/one_hot.cpp b/graphium/graphium_cpp/one_hot.cpp index b372081b..16ad235e 100644 --- a/graphium/graphium_cpp/one_hot.cpp +++ b/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" diff --git a/graphium/graphium_cpp/one_hot.h b/graphium/graphium_cpp/one_hot.h index 8a75ab73..adc02333 100644 --- a/graphium/graphium_cpp/one_hot.h +++ b/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" diff --git a/graphium/graphium_cpp/random_walk.cpp b/graphium/graphium_cpp/random_walk.cpp index ecdf44b5..6da82ed4 100644 --- a/graphium/graphium_cpp/random_walk.cpp +++ b/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> diff --git a/graphium/graphium_cpp/random_walk.h b/graphium/graphium_cpp/random_walk.h index 1a7da0e5..8f604a50 100644 --- a/graphium/graphium_cpp/random_walk.h +++ b/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> diff --git a/graphium/graphium_cpp/spectral.cpp b/graphium/graphium_cpp/spectral.cpp index bf6f19a0..60cc7ee0 100644 --- a/graphium/graphium_cpp/spectral.cpp +++ b/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> diff --git a/graphium/graphium_cpp/spectral.h b/graphium/graphium_cpp/spectral.h index 5bcf209b..03628fd6 100644 --- a/graphium/graphium_cpp/spectral.h +++ b/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"