#define WARPS_PER_GROUP (THREAD_BLOCK_SIZE/TILE_SIZE)

typedef struct {
    real4 posq;
    real3 force, dipole, inducedDipole, inducedDipolePolar;
#ifdef INCLUDE_QUADRUPOLES
    real quadrupoleXX, quadrupoleXY, quadrupoleXZ;
    real quadrupoleYY, quadrupoleYZ;
#endif
    float thole, damp;
} AtomData;

__device__ void computeOneInteractionF1(AtomData& atom1, volatile AtomData& atom2, float dScale, float pScale, float mScale, real& energy, real3& outputForce);
__device__ void computeOneInteractionT1(AtomData& atom1, volatile AtomData& atom2, float dScale, float pScale, float mScale, real3& outputForce);
__device__ void computeOneInteractionT3(AtomData& atom1, volatile AtomData& atom2, float dScale, float pScale, float mScale, real3& outputForce);

inline __device__ void loadAtomData(AtomData& data, int atom, const real4* __restrict__ posq, const real* __restrict__ labFrameDipole,
        const real* __restrict__ labFrameQuadrupole, const real* __restrict__ inducedDipole, const real* __restrict__ inducedDipolePolar, const float2* __restrict__ dampingAndThole) {
    data.posq = posq[atom];
    data.dipole.x = labFrameDipole[atom*3];
    data.dipole.y = labFrameDipole[atom*3+1];
    data.dipole.z = labFrameDipole[atom*3+2];
#ifdef INCLUDE_QUADRUPOLES
    data.quadrupoleXX = labFrameQuadrupole[atom*5];
    data.quadrupoleXY = labFrameQuadrupole[atom*5+1];
    data.quadrupoleXZ = labFrameQuadrupole[atom*5+2];
    data.quadrupoleYY = labFrameQuadrupole[atom*5+3];
    data.quadrupoleYZ = labFrameQuadrupole[atom*5+4];
#endif
    data.inducedDipole.x = inducedDipole[atom*3];
    data.inducedDipole.y = inducedDipole[atom*3+1];
    data.inducedDipole.z = inducedDipole[atom*3+2];
    data.inducedDipolePolar.x = inducedDipolePolar[atom*3];
    data.inducedDipolePolar.y = inducedDipolePolar[atom*3+1];
    data.inducedDipolePolar.z = inducedDipolePolar[atom*3+2];
    float2 temp = dampingAndThole[atom];
    data.damp = temp.x;
    data.thole = temp.y;
}

__device__ real computeDScaleFactor(unsigned int polarizationGroup, int index) {
    return (polarizationGroup & 1<<index ? 0 : 1);
}

__device__ float computeMScaleFactor(uint2 covalent, int index) {
    int mask = 1<<index;
    bool x = (covalent.x & mask);
    bool y = (covalent.y & mask);
    return (x ? (y ? 0.0f : 0.4f) : (y ? 0.8f : 1.0f));
}

__device__ float computePScaleFactor(uint2 covalent, unsigned int polarizationGroup, int index) {
    int mask = 1<<index;
    bool x = (covalent.x & mask);
    bool y = (covalent.y & mask);
    bool p = (polarizationGroup & mask);
    return (x && y ? 0.0f : (x && p ? 0.5f : 1.0f));
}

/**
 * Compute electrostatic interactions.
 */
extern "C" __global__ void computeElectrostatics(
        unsigned long long* __restrict__ forceBuffers, unsigned long long* __restrict__ torqueBuffers, real* __restrict__ energyBuffer,
        const real4* __restrict__ posq, const uint2* __restrict__ covalentFlags, const unsigned int* __restrict__ polarizationGroupFlags,
        const ushort2* __restrict__ exclusionTiles, unsigned int startTileIndex, unsigned int numTileIndices,
#ifdef USE_CUTOFF
        const int* __restrict__ tiles, const unsigned int* __restrict__ interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, unsigned int maxTiles, const real4* __restrict__ blockCenter, const unsigned int* __restrict__ interactingAtoms,
#endif
        const real* __restrict__ labFrameDipole, const real* __restrict__ labFrameQuadrupole, const real* __restrict__ inducedDipole,
        const real* __restrict__ inducedDipolePolar, const float2* __restrict__ dampingAndThole) {
    const unsigned int totalWarps = (blockDim.x*gridDim.x)/TILE_SIZE;
    const unsigned int warp = (blockIdx.x*blockDim.x+threadIdx.x)/TILE_SIZE;
    const unsigned int tgx = threadIdx.x & (TILE_SIZE-1);
    const unsigned int tbx = threadIdx.x - tgx;
    real energy = 0;
    __shared__ AtomData localData[THREAD_BLOCK_SIZE];
    

    // First loop: process tiles that contain exclusions.
    
    const unsigned int firstExclusionTile = FIRST_EXCLUSION_TILE+warp*(LAST_EXCLUSION_TILE-FIRST_EXCLUSION_TILE)/totalWarps;
    const unsigned int lastExclusionTile = FIRST_EXCLUSION_TILE+(warp+1)*(LAST_EXCLUSION_TILE-FIRST_EXCLUSION_TILE)/totalWarps;
    for (int pos = firstExclusionTile; pos < lastExclusionTile; pos++) {
        const ushort2 tileIndices = exclusionTiles[pos];
        const unsigned int x = tileIndices.x;
        const unsigned int y = tileIndices.y;
        AtomData data;
        unsigned int atom1 = x*TILE_SIZE + tgx;
        loadAtomData(data, atom1, posq, labFrameDipole, labFrameQuadrupole, inducedDipole, inducedDipolePolar, dampingAndThole);
        data.force = make_real3(0);
        uint2 covalent = covalentFlags[pos*TILE_SIZE+tgx];
        unsigned int polarizationGroup = polarizationGroupFlags[pos*TILE_SIZE+tgx];
        if (x == y) {
            // This tile is on the diagonal.

            localData[threadIdx.x].posq = data.posq;
            localData[threadIdx.x].dipole = data.dipole;
#ifdef INCLUDE_QUADRUPOLES
            localData[threadIdx.x].quadrupoleXX = data.quadrupoleXX;
            localData[threadIdx.x].quadrupoleXY = data.quadrupoleXY;
            localData[threadIdx.x].quadrupoleXZ = data.quadrupoleXZ;
            localData[threadIdx.x].quadrupoleYY = data.quadrupoleYY;
            localData[threadIdx.x].quadrupoleYZ = data.quadrupoleYZ;
#endif
            localData[threadIdx.x].inducedDipole = data.inducedDipole;
            localData[threadIdx.x].inducedDipolePolar = data.inducedDipolePolar;
            localData[threadIdx.x].thole = data.thole;
            localData[threadIdx.x].damp = data.damp;

            // Compute forces.

            for (unsigned int j = 0; j < TILE_SIZE; j++) {
                int atom2 = y*TILE_SIZE+j;
                if (atom1 != atom2 && atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
                    real3 tempForce;
                    real tempEnergy;
                    float d = computeDScaleFactor(polarizationGroup, j);
                    float p = computePScaleFactor(covalent, polarizationGroup, j);
                    float m = computeMScaleFactor(covalent, j);
                    computeOneInteractionF1(data, localData[tbx+j], d, p, m, tempEnergy, tempForce);
                    data.force += tempForce;
                    energy += 0.5f*tempEnergy;
                }
            }
            data.force *= ENERGY_SCALE_FACTOR;
            atomicAdd(&forceBuffers[atom1], static_cast<unsigned long long>((long long) (data.force.x*0x100000000)));
            atomicAdd(&forceBuffers[atom1+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.y*0x100000000)));
            atomicAdd(&forceBuffers[atom1+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.z*0x100000000)));

            // Compute torques.

            data.force = make_real3(0);
            for (unsigned int j = 0; j < TILE_SIZE; j++) {
                int atom2 = y*TILE_SIZE+j;
                if (atom1 != atom2 && atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
                    real3 tempForce;
                    float d = computeDScaleFactor(polarizationGroup, j);
                    float p = computePScaleFactor(covalent, polarizationGroup, j);
                    float m = computeMScaleFactor(covalent, j);
                    computeOneInteractionT1(data, localData[tbx+j], d, p, m, tempForce);
                    data.force += tempForce;
                }
            }
            data.force *= ENERGY_SCALE_FACTOR;
            atomicAdd(&torqueBuffers[atom1], static_cast<unsigned long long>((long long) (data.force.x*0x100000000)));
            atomicAdd(&torqueBuffers[atom1+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.y*0x100000000)));
            atomicAdd(&torqueBuffers[atom1+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.z*0x100000000)));
        }
        else {
            // This is an off-diagonal tile.

            unsigned int j = y*TILE_SIZE + tgx;
            loadAtomData(localData[threadIdx.x], j, posq, labFrameDipole, labFrameQuadrupole, inducedDipole, inducedDipolePolar, dampingAndThole);
            localData[threadIdx.x].force = make_real3(0);
            unsigned int tj = tgx;
            for (j = 0; j < TILE_SIZE; j++) {
                int atom2 = y*TILE_SIZE+tj;
                if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
                    real3 tempForce;
                    real tempEnergy;
                    float d = computeDScaleFactor(polarizationGroup, tj);
                    float p = computePScaleFactor(covalent, polarizationGroup, tj);
                    float m = computeMScaleFactor(covalent, tj);
                    computeOneInteractionF1(data, localData[tbx+tj], d, p, m, tempEnergy, tempForce);
                    data.force += tempForce;
                    localData[tbx+tj].force -= tempForce;
                    energy += tempEnergy;
                }
                tj = (tj + 1) & (TILE_SIZE - 1);
            }
            data.force *= ENERGY_SCALE_FACTOR;
            localData[threadIdx.x].force *= ENERGY_SCALE_FACTOR;
            unsigned int offset = x*TILE_SIZE + tgx;
            atomicAdd(&forceBuffers[offset], static_cast<unsigned long long>((long long) (data.force.x*0x100000000)));
            atomicAdd(&forceBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.y*0x100000000)));
            atomicAdd(&forceBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.z*0x100000000)));
            offset = y*TILE_SIZE + tgx;
            atomicAdd(&forceBuffers[offset], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.x*0x100000000)));
            atomicAdd(&forceBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.y*0x100000000)));
            atomicAdd(&forceBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.z*0x100000000)));

            // Compute torques.

            data.force = make_real3(0);
            localData[threadIdx.x].force = make_real3(0);
            for (j = 0; j < TILE_SIZE; j++) {
                int atom2 = y*TILE_SIZE+tj;
                if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
                    real3 tempForce;
                    float d = computeDScaleFactor(polarizationGroup, tj);
                    float p = computePScaleFactor(covalent, polarizationGroup, tj);
                    float m = computeMScaleFactor(covalent, tj);
                    computeOneInteractionT1(data, localData[tbx+tj], d, p, m, tempForce);
                    data.force += tempForce;
                    computeOneInteractionT3(data, localData[tbx+tj], d, p, m, tempForce);
                    localData[tbx+tj].force += tempForce;
                }
                tj = (tj + 1) & (TILE_SIZE - 1);
            }
            data.force *= ENERGY_SCALE_FACTOR;
            localData[threadIdx.x].force *= ENERGY_SCALE_FACTOR;
            offset = x*TILE_SIZE + tgx;
            atomicAdd(&torqueBuffers[offset], static_cast<unsigned long long>((long long) (data.force.x*0x100000000)));
            atomicAdd(&torqueBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.y*0x100000000)));
            atomicAdd(&torqueBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.z*0x100000000)));
            offset = y*TILE_SIZE + tgx;
            atomicAdd(&torqueBuffers[offset], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.x*0x100000000)));
            atomicAdd(&torqueBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.y*0x100000000)));
            atomicAdd(&torqueBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.z*0x100000000)));
        }
    }

    // Second loop: tiles without exclusions, either from the neighbor list (with cutoff) or just enumerating all
    // of them (no cutoff).

#ifdef USE_CUTOFF
    const unsigned int numTiles = interactionCount[0];
    int pos = (numTiles > maxTiles ? startTileIndex+warp*numTileIndices/totalWarps : warp*numTiles/totalWarps);
    int end = (numTiles > maxTiles ? startTileIndex+(warp+1)*numTileIndices/totalWarps : (warp+1)*numTiles/totalWarps);
#else
    const unsigned int numTiles = numTileIndices;
    int pos = startTileIndex+warp*numTiles/totalWarps;
    int end = startTileIndex+(warp+1)*numTiles/totalWarps;
#endif
    int skipBase = 0;
    int currentSkipIndex = tbx;
    __shared__ int atomIndices[THREAD_BLOCK_SIZE];
    __shared__ volatile int skipTiles[THREAD_BLOCK_SIZE];
    skipTiles[threadIdx.x] = -1;
    
    while (pos < end) {
        bool includeTile = true;

        // Extract the coordinates of this tile.
        
        int x, y;
#ifdef USE_CUTOFF
        if (numTiles <= maxTiles)
            x = tiles[pos];
        else
#endif
        {
            y = (int) floor(NUM_BLOCKS+0.5f-SQRT((NUM_BLOCKS+0.5f)*(NUM_BLOCKS+0.5f)-2*pos));
            x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
            if (x < y || x >= NUM_BLOCKS) { // Occasionally happens due to roundoff error.
                y += (x < y ? -1 : 1);
                x = (pos-y*NUM_BLOCKS+y*(y+1)/2);
            }

            // Skip over tiles that have exclusions, since they were already processed.

            while (skipTiles[tbx+TILE_SIZE-1] < pos) {
                if (skipBase+tgx < NUM_TILES_WITH_EXCLUSIONS) {
                    ushort2 tile = exclusionTiles[skipBase+tgx];
                    skipTiles[threadIdx.x] = tile.x + tile.y*NUM_BLOCKS - tile.y*(tile.y+1)/2;
                }
                else
                    skipTiles[threadIdx.x] = end;
                skipBase += TILE_SIZE;            
                currentSkipIndex = tbx;
            }
            while (skipTiles[currentSkipIndex] < pos)
                currentSkipIndex++;
            includeTile = (skipTiles[currentSkipIndex] != pos);
        }
        if (includeTile) {
            unsigned int atom1 = x*TILE_SIZE + tgx;

            // Load atom data for this tile.

            AtomData data;
            loadAtomData(data, atom1, posq, labFrameDipole, labFrameQuadrupole, inducedDipole, inducedDipolePolar, dampingAndThole);
            data.force = make_real3(0);
#ifdef USE_CUTOFF
            unsigned int j = (numTiles <= maxTiles ? interactingAtoms[pos*TILE_SIZE+tgx] : y*TILE_SIZE + tgx);
#else
            unsigned int j = y*TILE_SIZE + tgx;
#endif
            atomIndices[threadIdx.x] = j;
            loadAtomData(localData[threadIdx.x], j, posq, labFrameDipole, labFrameQuadrupole, inducedDipole, inducedDipolePolar, dampingAndThole);
            localData[threadIdx.x].force = make_real3(0);

            // Compute forces.

            unsigned int tj = tgx;
            for (j = 0; j < TILE_SIZE; j++) {
                int atom2 = atomIndices[tbx+tj];
                if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
                    real3 tempForce;
                    real tempEnergy;
                    computeOneInteractionF1(data, localData[tbx+tj], 1, 1, 1, tempEnergy, tempForce);
                    data.force += tempForce;
                    localData[tbx+tj].force -= tempForce;
                    energy += tempEnergy;
                }
                tj = (tj + 1) & (TILE_SIZE - 1);
            }
            data.force *= ENERGY_SCALE_FACTOR;
            localData[threadIdx.x].force *= ENERGY_SCALE_FACTOR;
            unsigned int offset = x*TILE_SIZE + tgx;
            atomicAdd(&forceBuffers[offset], static_cast<unsigned long long>((long long) (data.force.x*0x100000000)));
            atomicAdd(&forceBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.y*0x100000000)));
            atomicAdd(&forceBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.z*0x100000000)));
#ifdef USE_CUTOFF
            offset = atomIndices[threadIdx.x];
#else
            offset = y*TILE_SIZE + tgx;
#endif
            atomicAdd(&forceBuffers[offset], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.x*0x100000000)));
            atomicAdd(&forceBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.y*0x100000000)));
            atomicAdd(&forceBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.z*0x100000000)));

            // Compute torques.

            data.force = make_real3(0);
            localData[threadIdx.x].force = make_real3(0);
            for (j = 0; j < TILE_SIZE; j++) {
                int atom2 = y*TILE_SIZE+tj;
                if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
                    real3 tempForce;
                    computeOneInteractionT1(data, localData[tbx+tj], 1, 1, 1, tempForce);
                    data.force += tempForce;
                    computeOneInteractionT3(data, localData[tbx+tj], 1, 1, 1, tempForce);
                    localData[tbx+tj].force += tempForce;
                }
                tj = (tj + 1) & (TILE_SIZE - 1);
            }
            data.force *= ENERGY_SCALE_FACTOR;
            localData[threadIdx.x].force *= ENERGY_SCALE_FACTOR;
            offset = x*TILE_SIZE + tgx;
            atomicAdd(&torqueBuffers[offset], static_cast<unsigned long long>((long long) (data.force.x*0x100000000)));
            atomicAdd(&torqueBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.y*0x100000000)));
            atomicAdd(&torqueBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (data.force.z*0x100000000)));
#ifdef USE_CUTOFF
            offset = atomIndices[threadIdx.x];
#else
            offset = y*TILE_SIZE + tgx;
#endif
            atomicAdd(&torqueBuffers[offset], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.x*0x100000000)));
            atomicAdd(&torqueBuffers[offset+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.y*0x100000000)));
            atomicAdd(&torqueBuffers[offset+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (localData[threadIdx.x].force.z*0x100000000)));
        }
        pos++;
    }
    energyBuffer[blockIdx.x*blockDim.x+threadIdx.x] += energy*ENERGY_SCALE_FACTOR;
}
