spatial.h

#pragma once
#include "ff/precision.h"
#include "tool/genunit.h"
 
namespace tinker {
 
class Spatial;
 
typedef GenericUnit<Spatial, GenericUnitVersion::DISABLE_ON_DEVICE> SpatialUnit;
 
void spatialUpdate(SpatialUnit);
 
class Spatial
{
public:
   struct alignas(16) SortedAtom
   {
      real x, y, z;
      int unsorted; 
#if TINKER_REAL_SIZE == 8
      int padding;
#endif
   };
 
   struct alignas(16) Center
   {
      real x, y, z, w;
   };
 
   struct ScaleInfo
   {
      int (*js)[2];       
      unsigned int* bit0; 
      int ns;             
 
      void init();
      void set(int nns, int (*jjs)[2]);
   };
 
   static constexpr int BLOCK = 32;  
   static constexpr int LSTCAP = 48; 
 
   ScaleInfo si1; 
   ScaleInfo si2; 
   ScaleInfo si3; 
   ScaleInfo si4; 
 
   SortedAtom* sorted; 
   int* bnum;          
   Center* akc;        
   Center* half;       
 
   int* iakpl; 
   int* lst;   
   int* iak;   
 
   const real* x; 
   const real* y; 
   const real* z; 
   int* update;   
 
   real cutoff; 
   real buffer; 
   int fresh;   
 
   int nakpl; 
   int niak;  
   int n;     
 
   ~Spatial();
 
   static void dataAlloc(SpatialUnit& u, int n, double cutoff, double buffer, //
      const real* x, const real* y, const real* z, int nstype,                //
      int ns1, int (*js1)[2], int ns2, int (*js2)[2],                         //
      int ns3, int (*js3)[2], int ns4, int (*js4)[2]);
 
   static void dataInit(SpatialUnit);
 
   static void dataUpdateSorted(SpatialUnit);
 
   template <class IMG>
   static void RunStep5(SpatialUnit u);
 
private:
   int* iakpl_rev; 
   int* akpf;      
   real* xold;     
   real* yold;     
   real* zold;     
   int nak;        
   int nakp;       
   int nakpk;      
   int px;         
   int py;         
   int pz;         
   int cap_nakpl;  
   int nstype;     
 
   friend void nblistRefresh();
   friend void spatialUpdate(SpatialUnit);
   friend void spatialDataInit_cu(SpatialUnit);
};
 
//====================================================================//
//                                                                    //
//                          Global Variables                          //
//                                                                    //
//====================================================================//
 
TINKER_EXTERN SpatialUnit cspatial_v2_unit;
TINKER_EXTERN SpatialUnit vspatial_v2_unit;
TINKER_EXTERN SpatialUnit uspatial_v2_unit;
TINKER_EXTERN SpatialUnit mspatial_v2_unit;
TINKER_EXTERN SpatialUnit dspspatial_v2_unit;
 
constexpr int cspatial_fresh_mask_echglj = 0x00000001;
 
}