ByteLatticeExtended.h

Go to the documentation of this file.

/*
 * University of Illinois Open Source License
 * Copyright 2024 Luthey-Schulten Group,
 * All rights reserved.
 *
 * Extended ByteLattice with particle size support
 */
 
#ifndef LM_RDME_BYTELATTICEEXTENDED_H_
#define LM_RDME_BYTELATTICEEXTENDED_H_
 
#include "rdme/ByteLattice.h"
#include "rdme/ParticleSizeManager.h"
#include <memory>
#include <map>
 
// Ensure required types are defined
#ifndef particle_t
typedef uint32_t particle_t;
#endif
 
#ifndef site_size_t
typedef uint32_t site_size_t;
#endif
 
namespace lm {
namespace rdme {

class ByteLatticeExtended : public ByteLattice {
public:
    ByteLatticeExtended(lattice_coord_t size, si_dist_t spacing, uint particlesPerSite,
                       bool enableSizeChecking = true);

    ByteLatticeExtended(lattice_size_t xSize, lattice_size_t ySize, lattice_size_t zSize,
                       si_dist_t spacing, uint particlesPerSite, bool enableSizeChecking = true);

    virtual ~ByteLatticeExtended() = default;
 
    // Particle size management methods

    void setParticleSize(particle_t particleType, uint32_t size);

    uint32_t getParticleSize(particle_t particleType) const;

    uint32_t getSizeBasedOccupancy(lattice_size_t x, lattice_size_t y, lattice_size_t z) const;

    uint32_t getSizeBasedOccupancy(lattice_size_t subvolume) const;

    bool canAddParticle(lattice_size_t x, lattice_size_t y, lattice_size_t z,
                       particle_t particle) const;

    bool canAddParticle(lattice_size_t subvolume, particle_t particle) const;

    virtual void addParticleWithSizeCheck(lattice_size_t x, lattice_size_t y, lattice_size_t z,
                                         particle_t particle);

    virtual void addParticleWithSizeCheck(lattice_size_t subvolume, particle_t particle);

    uint32_t getMaxParticleCount(lattice_size_t x, lattice_size_t y, lattice_size_t z,
                                particle_t particleType) const;

    uint32_t getMaxParticleCount(lattice_size_t subvolume, particle_t particleType) const;

    void setSizeCheckingEnabled(bool enable);

    bool isSizeCheckingEnabled() const;

    const ParticleSizeManager& getParticleSizeManager() const;

    void validateSizeConstraints() const;

    std::map<uint32_t, uint32_t> getSizeBasedOccupancyStats() const;
 
protected:
    std::unique_ptr<ParticleSizeManager> sizeManager_;  
    bool sizeCheckingEnabled_;                          
    uint32_t maxSiteCapacity_;                         

    site_size_t getParticlesAtSite(lattice_size_t subvolume, particle_t* particles,
                                  site_size_t maxCount) const;
};
 
} // namespace rdme
} // namespace lm
 
#endif // LM_RDME_BYTELATTICEEXTENDED_H_