/*
 * Copyright 2025-2026 NVIDIA CORPORATION & AFFILIATES.  All rights reserved.
 *
 * NOTICE TO LICENSEE:
 *
 * This source code and/or documentation ("Licensed Deliverables") are
 * subject to NVIDIA intellectual property rights under U.S. and
 * international Copyright laws.
 *
 * These Licensed Deliverables contained herein is PROPRIETARY and
 * CONFIDENTIAL to NVIDIA and is being provided under the terms and
 * conditions of a form of NVIDIA software license agreement by and
 * between NVIDIA and Licensee ("License Agreement") or electronically
 * accepted by Licensee.  Notwithstanding any terms or conditions to
 * the contrary in the License Agreement, reproduction or disclosure
 * of the Licensed Deliverables to any third party without the express
 * written consent of NVIDIA is prohibited.
 *
 * NOTWITHSTANDING ANY TERMS OR CONDITIONS TO THE CONTRARY IN THE
 * LICENSE AGREEMENT, NVIDIA MAKES NO REPRESENTATION ABOUT THE
 * SUITABILITY OF THESE LICENSED DELIVERABLES FOR ANY PURPOSE.  IT IS
 * PROVIDED "AS IS" WITHOUT EXPRESS OR IMPLIED WARRANTY OF ANY KIND.
 * NVIDIA DISCLAIMS ALL WARRANTIES WITH REGARD TO THESE LICENSED
 * DELIVERABLES, INCLUDING ALL IMPLIED WARRANTIES OF MERCHANTABILITY,
 * NONINFRINGEMENT, AND FITNESS FOR A PARTICULAR PURPOSE.
 * NOTWITHSTANDING ANY TERMS OR CONDITIONS TO THE CONTRARY IN THE
 * LICENSE AGREEMENT, IN NO EVENT SHALL NVIDIA BE LIABLE FOR ANY
 * SPECIAL, INDIRECT, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, OR ANY
 * DAMAGES WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS,
 * WHETHER IN AN ACTION OF CONTRACT, NEGLIGENCE OR OTHER TORTIOUS
 * ACTION, ARISING OUT OF OR IN CONNECTION WITH THE USE OR PERFORMANCE
 * OF THESE LICENSED DELIVERABLES.
 *
 * U.S. Government End Users.  These Licensed Deliverables are a
 * "commercial item" as that term is defined at 48 C.F.R. 2.101 (OCT
 * 1995), consisting of "commercial computer software" and "commercial
 * computer software documentation" as such terms are used in 48
 * C.F.R. 12.212 (SEPT 1995) and is provided to the U.S. Government
 * only as a commercial end item.  Consistent with 48 C.F.R.12.212 and
 * 48 C.F.R. 227.7202-1 through 227.7202-4 (JUNE 1995), all
 * U.S. Government End Users acquire the Licensed Deliverables with
 * only those rights set forth herein.
 *
 * Any use of the Licensed Deliverables in individual and commercial
 * software must include, in the user documentation and internal
 * comments to the code, the above Disclaimer and U.S. Government End
 * Users Notice.
 */

#ifndef MOLECULAR_GRID_API_H
#define MOLECULAR_GRID_API_H

#include <stddef.h>
#include <stdint.h>

#include "../macros.h"
#include "../types/cuest_types.h"
#include "../types/cuest_parameter_types.h"
#include "../types/workspace_api.h"

#ifdef __cplusplus
extern "C" {
#endif

/**
 * @brief Create a molecular grid object.
 * @ingroup Grid
 *
 * The molecular grid comprises multiple atom grids each at an atom center.
 * - All buffer pointers must be valid (not NULL).
 * - Each atom grid, and each array entry, must be valid.
 * - The persistent and temporary workspaces must be provided and preallocated.
 * - The output handle is only valid after successful creation.
 *
 * @param[in] handle                cuEST handle. Must not be NULL.
 * @param[in] numAtoms              Total number of atoms; must be greater than zero.
 * @param[in] atomGrid              Array of atom grid handles (size: \c numAtoms). CPU array, must not be NULL and no elements of the array may be NULL.
 * @param[in] xyz                   Array of atomic Cartesian coordinates (size: \c numAtoms * 3) on the CPU. Ordering of elements is row-major: \f$ [x_0, y_0, z_0, ...] \f$. Must not be NULL.
 * @param[in] parameters            Handle to \c cuestMolecularGridParameters_t. Must not be NULL.
 * @param[in] persistentWorkspace   Pointer to preallocated workspace for persistent buffers. Must not be NULL.
 * @param[in] temporaryWorkspace    Pointer to preallocated workspace for temporary buffers. Must not be NULL.
 * @param[out] outGrid              Pointer for output molecular grid. Must not be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
 *   - \c CUEST_STATUS_NULL_POINTER if any pointer parameter is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if the cuEST handle, parameters or atom grids are not of the correct type;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c numAtoms is zero;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR on error.
 */
CUEST_API
cuestStatus_t cuestMolecularGridCreate(
    cuestHandle_t handle,
    uint64_t numAtoms,
    const cuestAtomGrid_t* atomGrid,
    const double* xyz,
    const cuestMolecularGridParameters_t parameters, 
    cuestWorkspace_t* persistentWorkspace,
    cuestWorkspace_t* temporaryWorkspace,
    cuestMolecularGrid_t* outGrid);

/**
 * @brief Query workspace requirements for creating a molecular grid object.
 * @ingroup Grid
 *
 * This function simulates the allocation logic to determine necessary persistent and temporary buffer sizes.
 * All buffer pointers and arrays must be valid.
 *
 * @param[in]  handle                               cuEST handle. Must not be NULL.
 * @param[in]  numAtoms                             Total number of atoms; must be greater than zero.
 * @param[in]  atomGrid                             Flat array of atom grid handles (size: \c numAtoms). CPU array, must not be NULL and no elements of the array may be NULL. 
 * @param[in]  xyz                                  Array of atomic Cartesian coordinates (size: \c numAtoms * 3) on the CPU. Ordering of elements is row-major: \f$ [x_0, y_0, z_0, ...] \f$. Must not be NULL.
 * @param[in]  parameters                           Handle to \c cuestMolecularGridParameters_t. Must not be NULL.
 * @param[out] persistentWorkspaceDescriptor        Output descriptor for persistent buffer sizing. Must not be NULL.
 * @param[out] temporaryWorkspaceDescriptor         Output descriptor for temporary buffer sizing. Must not be NULL.
 * @param      outGrid                              Pointer for output molecular grid. May be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
 *   - \c CUEST_STATUS_NULL_POINTER if any required pointer is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if the cuEST handle, parameters or atom grids are not of the correct type;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c numAtoms is zero;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR for other errors.
 */
CUEST_API
cuestStatus_t cuestMolecularGridCreateWorkspaceQuery(
    cuestHandle_t handle,
    uint64_t numAtoms,
    const cuestAtomGrid_t* atomGrid,
    const double* xyz,
    const cuestMolecularGridParameters_t parameters, 
    cuestWorkspaceDescriptor_t* persistentWorkspaceDescriptor,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    cuestMolecularGrid_t* outGrid);

/**
 * @brief Destroy/free a molecular grid object and all associated resources.
 * @ingroup Grid
 *
 * After this function is called, the grid handle must not be used.
 *
 * @param[in] grid    Molecular grid handle to destroy; must not be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_NULL_POINTER if \c grid is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if \c grid is not of type \c cuestMolecularGrid_t;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR on error.
 */
CUEST_API
cuestStatus_t cuestMolecularGridDestroy(
    cuestMolecularGrid_t grid);

#ifdef __cplusplus
}
#endif

#endif /* MOLECULAR_GRID_API_H */
