File abstract_scatter_device.hpp

This file contains the interface definition for all scattering devices and implements an abstract scattering device from which all other devices are derived.

Author

Benjamin Lindner ben@benlabs.net

Version

See VERSION in CMakeLists.txt

Copyright

GNU General Public License

template<typename Data>
class concurrent_queue
#include <abstract_scatter_device.hpp>

Efficent Thread-safe version of a queue

Public Functions

inline void push(Data const &data)
inline bool empty() const
inline size_t size() const
inline bool try_pop(Data &popped_value)
inline void wait_and_pop(Data &popped_value)
inline void wait_for_empty()

Private Members

std::queue<Data> the_queue
mutable boost::mutex the_mutex
boost::condition_variable the_condition_variable
class AbstractScatterDevice : public IScatterDevice
#include <abstract_scatter_device.hpp>

Base class for scatter devices (currently for CPU based calculations).

This class provides the common runtime structure for calculating scattering patterns, specifically for CPU-based implementations.

Subclassed by AbstractVectorsScatterDevice, MPCylinderScatterDevice, MPSphereScatterDevice

Public Functions

virtual std::map<boost::thread::id, Timer> &getTimer() override
AbstractScatterDevice(boost::mpi::communicator allcomm, boost::mpi::communicator partitioncomm, Sample &sample, std::vector<CartesianCoor3D> vectors, size_t NAF, boost::asio::ip::tcp::endpoint fileservice_endpoint, boost::asio::ip::tcp::endpoint monitorservice_endpoint)

Constructs the abstract scatter device.

Parameters:

  • allcomm – The MPI communicator for all participating ranks.

  • partitioncomm – The MPI communicator for the local rank partition.

  • sample – The sample data (see Sample class), including set of atom coordinates and types.

  • vectors – The list of q-vectors assigned to this device.

  • NAF – The total number of atoms in each frame.

  • fileservice_endpoint – Network endpoint for the HDF5 writer service.

  • monitorservice_endpoint – Network endpoint for the monitoring service.

~AbstractScatterDevice()
virtual void run() override

Main entry point to start the scattering computation for this device.

This method orchestrates the entire top-level workflow for this device. It executes a sequence of operations for all assigned q-vectors:

  1. Performs memory checks.

  2. Calls stage_data() to prepare necessary data.

  3. Calls runner() to execute the main computation loop over all q-vectors.

  4. Finalizes service clients.

Protected Functions

virtual void stage_data() = 0

Pure virtual function to prepare data for computation.

Derived classes must implement this to load or rearrange data (e.g., coordinates) before the calculation begins.

virtual void compute() = 0

Pure virtual function for the main calculation step.

This function is called once per q-vector and is responsible for generating and dispatching the work items that the omp threads will execute.

void next()

Compute next Q-vector.

void write()
virtual void runner() override
inline virtual tf::Taskflow create_flow()
inline virtual void print_pre_stage_info()
inline virtual void print_post_stage_info()
inline virtual void print_pre_runner_info()
inline virtual void print_post_runner_info()
virtual bool ram_check()
virtual bool status() override

If there are still Q-vectors left to compute.

Returns:

0 if there are still Q-vectors left to compute, else 1

virtual double progress() override

Protected Attributes

tf::Taskflow flow_
coor_t *p_coordinates
boost::mpi::communicator allcomm_
boost::mpi::communicator partitioncomm_
Sample &sample_
std::vector<CartesianCoor3D> vectors_
size_t current_vector_
std::shared_ptr<MonitorClient> p_monitor_
std::shared_ptr<HDF5WriterClient> p_hdf5writer_
size_t NN
size_t NF
size_t NA
fftw_complex *atfinal_ = nullptr
std::complex<double> afinal_
std::complex<double> a2final_
ScatterFactors scatterfactors
std::map<boost::thread::id, Timer> timer_