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#ifndef PCM_INTEGRATION_GRID_COMPUTE_API_H
#define PCM_INTEGRATION_GRID_COMPUTE_API_H

#include <stddef.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 Compute PCM integration grid point coordinates.
 * @ingroup PCMAdvanced
 * @since v0.2.0
 *
 * This routine retrieves the Cartesian coordinates of each molecular grid point 
 * used to define the PCM cavity surface. These are the grid points used 
 * by the corresponding PCM integral plan.
 * 
 * The resulting coordinates are written to a user-provided output buffer 
 * of shape (\c npoint × 3), containing the x, y, z coordinates of each grid point.
 *
 * Temporary device workspace must be preallocated based on the size returned by
 * \c cuestPCMIntegrationGridComputeWorkspaceQuery.
 *
 * @param[in]  handle             cuEST handle. Must not be NULL.
 * @param[in]  plan               PCM integral plan (opaque handle) constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  parameters         Compute parameters (\c cuestPCMIntegrationGridComputeParameters_t) Must not be NULL
 * @param[in]  temporaryWorkspace Preallocated GPU workspace buffer. Must not be NULL.
 * @param[out] outGridPoints      Output buffer for computed grid point coordinates (size: \c npoint × 3) on GPU. Must not be NULL.
 *                                    Elements of this array are overwritten by the calculation results.
 *
 * @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 handle, plan, or parameters type is incorrect;
 *   - \c CUEST_STATUS_EXCEPTION on device or internal error;
 *   - \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMIntegrationGridCompute(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    const cuestPCMIntegrationGridComputeParameters_t parameters,
    cuestWorkspace_t* temporaryWorkspace,
    double* outGridPoints);

/**
 * @brief Query temporary workspace requirements for PCM grid coordinate computation.
 * @ingroup PCMAdvanced
 * @since v0.2.0
 *
 * Determines the GPU memory workspace needed to generate the coordinates
 * of molecular integration grid points defined by the provided PCM integral plan.
 * This function must be called before \c cuestPCMIntegrationGridCompute to ensure sufficient allocation.
 *
 * Only workspace sizes are computed; input and output pointers may be NULL.
 *
 * @param[in]  handle                       cuEST handle. Must not be NULL.
 * @param[in]  plan                         PCM integral plan (opaque handle) constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  parameters                   Compute parameters (\c cuestPCMIntegrationGridComputeParameters_t) Must not be NULL
 * @param[out] temporaryWorkspaceDescriptor Output descriptor for required workspace sizes (in bytes). Must not be NULL.
 * @param      outGridPoints                Output array for grid point coordinates. 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 handle, plan, or parameters type is incorrect;
 *   - \c CUEST_STATUS_EXCEPTION on device or internal error;
 *   - \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMIntegrationGridComputeWorkspaceQuery(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    const cuestPCMIntegrationGridComputeParameters_t parameters,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    double* outGridPoints);

/**
 * @brief Compute molecular integration weights for PCM quadrature.
 * @ingroup PCMAdvanced
 * @since v0.2.0
 *
 * This routine computes the integration weights associated with each grid point
 * in the molecular integration grid used for PCM integration.
 * The weights returned depend on the selected weight type, specified by \c weightType.
 * 
 * Supported weighting schemes include:
 *   - \c CUEST_PCMINTEGRATIONWEIGHT_PARAMETERS_WEIGHTTYPE_SWITCHING — value of the iSWIG switching function;
 *   - \c CUEST_PCMINTEGRATIONWEIGHT_PARAMETERS_WEIGHTTYPE_ZETA — value of zeta at the grid point.
 *
 * The result is written to \c outGridWeights (size: \c npoint × 1).
 * Temporary workspace must be preallocated based on 
 * \c cuestPCMIntegrationWeightComputeWorkspaceQuery.
 *
 * @param[in]  handle             cuEST handle. Must not be NULL.
 * @param[in]  plan               PCM integral plan (opaque handle) constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  weightType         Weight type to return (switching function value or zeta).
 * @param[in]  parameters         Compute parameters (\c cuestPCMIntegrationWeightComputeParameters_t) Must not be NULL
 * @param[in]  temporaryWorkspace Preallocated GPU workspace buffer for temporary data. Must not be NULL.
 * @param[out] outGridWeights     Output buffer for integration weights (size: \c npoint × 1) on GPU. Must not be NULL.
 *                                    Elements of this array are overwritten by the calculation results.
 *
 * @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 handle, plan, or parameters type is invalid;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c weightType is unrecognized;
 *   - \c CUEST_STATUS_EXCEPTION on device or internal error;
 *   - \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMIntegrationWeightCompute(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    cuestPCMIntegrationWeightComputeParametersWeightType_t weightType,
    const cuestPCMIntegrationWeightComputeParameters_t parameters,
    cuestWorkspace_t* temporaryWorkspace,
    double* outGridWeights);

/**
 * @brief Query the temporary workspace required (in bytes) for computing PCM integration weights.
 * @ingroup PCMAdvanced
 * @since v0.2.0
 *
 * Determines GPU memory workspace requirements to compute integration weights 
 * on the molecular grid as defined by the provided PCM integral plan. The required 
 * workspace depends on the grid structure and selected weight type.
 *
 * This query should be executed before calling \c cuestPCMIntegrationWeightCompute
 * to ensure that sufficient device memory is available.
 *
 * @param[in]  handle                       cuEST handle. Must not be NULL.
 * @param[in]  plan                         PCM integral plan (opaque handle) constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  weightType                   Weight type to return (switching function value or zeta).
 * @param[in]  parameters                   Compute parameters (\c cuestPCMIntegrationWeightComputeParameters_t) Must not be NULL
 * @param[out] temporaryWorkspaceDescriptor Output descriptor for required temporary workspace sizes (in bytes). Must not be NULL.
 * @param      outGridWeights               Optional output buffer for computed weights. 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 handle, plan, or parameters type is incorrect;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c weightType is unsupported;
 *   - \c CUEST_STATUS_EXCEPTION on device or internal error;
 *   - \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMIntegrationWeightComputeWorkspaceQuery(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    cuestPCMIntegrationWeightComputeParametersWeightType_t weightType,
    const cuestPCMIntegrationWeightComputeParameters_t parameters,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    double* outGridWeights);

#ifdef __cplusplus
}
#endif

#endif /* PCM_INTEGRATION_GRID_COMPUTE_API_H */
