eval_synthesis.h

// -*-c++-*-
#ifndef STORMM_EVAL_SYNTHESIS_H
#define STORMM_EVAL_SYNTHESIS_H
 
#include "copyright.h"
#include "DataTypes/common_types.h"
#include "DataTypes/stormm_vector_types.h"
#include "Math/vector_ops.h"
#include "MolecularMechanics/mm_evaluation.h"
#include "Potential/scorecard.h"
#include "Potential/static_exclusionmask.h"
#include "Potential/valence_potential.h"
#include "Synthesis/atomgraph_synthesis.h"
#include "Synthesis/phasespace_synthesis.h"
#include "Synthesis/nonbonded_workunit.h"
#include "Synthesis/static_mask_synthesis.h"
#include "Synthesis/synthesis_abstracts.h"
#include "Synthesis/synthesis_enumerators.h"
#include "Synthesis/valence_workunit.h"
 
namespace stormm {
namespace energy {
 
using mm::commitVwuEnergies;
using mm::evalVwuInitEnergy;
using stmath::readBitFromMask;
using synthesis::AtomGraphSynthesis;
using synthesis::maximum_valence_work_unit_atoms;
using synthesis::small_block_max_imports;
using synthesis::supertile_wu_abstract_length;
using synthesis::tile_groups_wu_abstract_length;
using synthesis::PhaseSpaceSynthesis;
using synthesis::PsSynthesisWriter;
using synthesis::SeMaskSynthesisReader;
using synthesis::StaticExclusionMaskSynthesis;
using synthesis::SyAtomUpdateKit;
using synthesis::SyNonbondedKit;
using synthesis::SyValenceKit;
using synthesis::SyRestraintKit;
using synthesis::vwu_abstract_length;
using synthesis::VwuAbstractMap;
using synthesis::VwuGoal;
using synthesis::VwuTask;


template <typename Tcalc, typename Tcalc2>
void evalSyNonbondedTileGroups(const SyNonbondedKit<Tcalc, Tcalc2> synbk,
                               const SeMaskSynthesisReader syse, PsSynthesisWriter *psyw,
                               ScoreCard *ecard, NonbondedTask task, EvaluateForce eval_elec_force,
                               EvaluateForce eval_vdw_force, Tcalc clash_minimum_distance = 0.0,
                               Tcalc clash_ratio = 0.0);

void evalSyNonbondedEnergy(const AtomGraphSynthesis &poly_ag,
                           const StaticExclusionMaskSynthesis &poly_se,
                           PhaseSpaceSynthesis *poly_ps, ScoreCard *ecard,
                           NonbondedTask task,
                           PrecisionModel prec = PrecisionModel::DOUBLE,
                           EvaluateForce eval_elec_force = EvaluateForce::YES,
                           EvaluateForce eval_vdw_force = EvaluateForce::YES,
                           double clash_minimum_distance = 0.0, double clash_ratio = 0.0);
  
} // namespace energy
} // namespace stormm
 
#include "eval_synthesis.tpp"
 
#endif