hpc_dynamics.h

// -*-c++-*-
#ifndef STORMM_HPC_DYNAMICS_H
#define STORMM_HPC_DYNAMICS_H
 
#include <string>
#include "copyright.h"
#include "Accelerator/core_kernel_manager.h"
#include "Accelerator/gpu_details.h"
#include "Constants/behavior.h"
#include "Constants/fixed_precision.h"
#include "MolecularMechanics/mm_controls.h"
#include "Namelists/nml_dynamics.h"
#include "Numerics/numeric_enumerators.h"
#include "Potential/cacheresource.h"
#include "Potential/energy_enumerators.h"
#include "Potential/scorecard.h"
#include "Synthesis/atomgraph_synthesis.h"
#include "Synthesis/implicit_solvent_workspace.h"
#include "Synthesis/nonbonded_workunit.h"
#include "Synthesis/synthesis_enumerators.h"
#include "Synthesis/synthesis_cache_map.h"
#include "Synthesis/systemcache.h"
#include "Synthesis/valence_workunit.h"
#include "Trajectory/motion_sweeper.h"
#include "Trajectory/thermostat.h"
#include "UnitTesting/stopwatch.h"
 
namespace stormm {
namespace mm {
 
using card::CoreKlManager;
using card::GpuDetails;
using constants::PrecisionModel;
using energy::CacheResource;
using energy::ScoreCard;
using namelist::DynamicsControls;
using numerics::AccumulationMethod;
using numerics::default_energy_scale_bits;
using synthesis::AtomGraphSynthesis;
using synthesis::ImplicitSolventWorkspace;
using synthesis::maximum_valence_work_unit_atoms;
using synthesis::NbwuKind;
using synthesis::PhaseSpaceSynthesis;
using synthesis::small_block_max_atoms;
using synthesis::StaticExclusionMaskSynthesis;
using synthesis::SynthesisCacheMap;
using synthesis::SystemCache;
using testing::StopWatch;
using trajectory::MotionSweeper;
using trajectory::Thermostat;

void launchDynamics(PrecisionModel valence_prec, PrecisionModel nonbond_prec,
                    const AtomGraphSynthesis &poly_ag, const StaticExclusionMaskSynthesis &poly_se,
                    Thermostat *tst, PhaseSpaceSynthesis *poly_ps, MotionSweeper *mos,
                    const DynamicsControls &dyncon, MolecularMechanicsControls *mmctrl_fe,
                    MolecularMechanicsControls *mmctrl_fx, ScoreCard *sc,
                    CacheResource *vale_fe_cache, CacheResource *vale_fx_cache,
                    CacheResource *nonb_fe_cache, CacheResource *nonb_fx_cache,
                    ImplicitSolventWorkspace *ism_space, AccumulationMethod acc_meth,
                    const SystemCache &sysc, const SynthesisCacheMap &syscmap,
                    const GpuDetails &gpu, const CoreKlManager &launcher,
                    StopWatch *timer = nullptr, const std::string &task_name = std::string(""));
 
ScoreCard launchDynamics(const AtomGraphSynthesis &poly_ag,
                         const StaticExclusionMaskSynthesis &poly_se, Thermostat *tst,
                         PhaseSpaceSynthesis *poly_ps, const DynamicsControls &dyncon,
                         const SystemCache &sysc, const SynthesisCacheMap &syscmap,
                         const GpuDetails &gpu,
                         PrecisionModel valence_prec = PrecisionModel::SINGLE,
                         PrecisionModel nonbond_prec = PrecisionModel::SINGLE,
                         int energy_bits = default_energy_scale_bits,
                         StopWatch *timer = nullptr,
                         const std::string &task_name = std::string(""));
  
} // namespace mm
} // namespace stormm
 
#endif