VCP1CLJRMM.h

/*
 * VCP1CLJRMM.h
 *
 *  Created on: 30 Jan 2017
 *      Author: tchipevn
 */
 
#ifndef SRC_PARTICLECONTAINER_ADAPTER_VCP1CLJRMM_H_
#define SRC_PARTICLECONTAINER_ADAPTER_VCP1CLJRMM_H_
 
#include "CellProcessor.h"
 
#include "particleContainer/adapter/vectorization/SIMD_TYPES.h"
#include "particleContainer/adapter/vectorization/SIMD_VectorizedCellProcessorHelpers.h"
#include "WrapOpenMP.h"
 
#include "molecules/MoleculeForwardDeclaration.h"
 
#include <vector>
 
class Component;
class Domain;
class Comp2Param;
class CellDataSoARMM;
 
class VCP1CLJRMM: public CellProcessor {
public:
    VCP1CLJRMM(Domain & domain, double cutoffRadius, double LJcutoffRadius);
    ~~VCP1CLJRMM();
 
 
    void initTraversal();
    void preprocessCell(ParticleCell& /*cell*/) {}
         
        void processCellPair(ParticleCell& cell1, ParticleCell& cell2, bool sumAll = false /* related to ZonalMethod */);
        
    double processSingleMolecule(Molecule* /*m1*/, ParticleCell& /*cell2*/) {
        return 0.0;
    }
 
    void processCell(ParticleCell& cell);
    void postprocessCell(ParticleCell& /*cell*/) {}
    void endTraversal();
 
    void setDtInvm(double dtInvm) {
        _dtInvm = static_cast<vcp_real_calc>(dtInvm);
    }
 
    double getDtInvm() const {
        return _dtInvm;
    }
        
private:
    Domain & _domain;
 
 
    vcp_real_calc _eps24, _sig2, _shift6, _dtInvm;
 
    double _upot6lj;
 
    double _virial;
 
    struct VCP1CLJRMMThreadData {
    public:
        VCP1CLJRMMThreadData(): _ljc_dist_lookup(nullptr){
            _upot6ljV.resize(_numVectorElements);
            _virialV.resize(_numVectorElements);
 
            for (size_t j = 0; j < _numVectorElements; ++j) {
                _upot6ljV[j] = 0.0;
                _virialV[j] = 0.0;
            }
        }
 
        AlignedArray<vcp_lookupOrMask_single> _centers_dist_lookup;
 
        vcp_lookupOrMask_single* _ljc_dist_lookup;
 
        AlignedArray<vcp_real_accum> _upot6ljV, _virialV;
    };
 
    std::vector<VCP1CLJRMMThreadData *> _threadData;
 
    static const size_t _numVectorElements = VCP_VEC_SIZE;
    size_t _numThreads;
 
    template<bool calculateMacroscopic>
    vcp_inline
    void _loopBodyLJ(
        const RealCalcVec& c_dx, const RealCalcVec& c_dy, const RealCalcVec& c_dz, const RealCalcVec& c_r2,
        RealCalcVec& f_x, RealCalcVec& f_y, RealCalcVec& f_z,
        RealAccumVec& sum_upot6lj, RealAccumVec& sum_virial,
        const MaskCalcVec& forceMask,
        const RealCalcVec& eps_24, const RealCalcVec& sig2,
        const RealCalcVec& shift6);
 
    template<class ForcePolicy, bool CalculateMacroscopic, class MaskGatherChooser>
    vcp_inline void _calculatePairs(CellDataSoARMM & soa1, CellDataSoARMM & soa2);
 
};
 
#endif /* SRC_PARTICLECONTAINER_ADAPTER_VCP1CLJRMM_H_ */