pme.h

#pragma once
#include "ff/energybuffer.h"
#include "tool/fft.h"
#include "tool/genunit.h"
#include "tool/rcman.h"
 
namespace tinker {
struct PME
{
   real aewald;
   int nfft1, nfft2, nfft3, bsorder;
   real *bsmod1, *bsmod2, *bsmod3;
   real* qgrid;
   int* igrid;
   real *thetai1, *thetai2, *thetai3;
 
   struct Params
   {
      real aewald;
      int nfft1, nfft2, nfft3, bsorder;
      bool operator==(const Params& st) const;
      Params(real a, int n1, int n2, int n3, int o);
   };
   void setParams(const Params& p);
   PME::Params getParams() const;
   bool operator==(const Params& p) const;
 
   ~PME();
};
 
using PMEUnit = GenericUnit<PME, GenericUnitVersion::ENABLE_ON_DEVICE>;
}
 
namespace tinker {
void pmeData(RcOp);
void fftData(RcOp);
void fftfront(PMEUnit);
void fftback(PMEUnit);
}
 
namespace tinker {
void bsplineFill(PMEUnit, int level);
 
void gridPchg(PMEUnit, real* pchg);
void gridDisp(PMEUnit, real* csix);
void gridMpole(PMEUnit, real (*fmp)[10]);
void gridUind(PMEUnit, real (*find)[3], real (*finp)[3]);
 
void pmeConv(PMEUnit);                 // update grid
void pmeConv(PMEUnit, VirialBuffer v); // update grid and accumulate vterm
void pmeConv(PMEUnit, EnergyBuffer e); // update grid and accumulate eterm
void pmeConv(PMEUnit, EnergyBuffer e, VirialBuffer v);
 
void fphiMpole(PMEUnit);
void fphiUind(PMEUnit, real (*fdip_phi1)[10], real (*fdip_phi2)[10], real (*fdip_sum_phi)[20]);
void fphiUind2(PMEUnit, real (*fdip_phi1)[10], real (*fdip_phi2)[10]);
 
void rpoleToCmp();
void cmpToFmp(PMEUnit, const real (*cmp)[10], real (*fmp)[10]);
void cuindToFuind(PMEUnit, const real (*cind)[3], const real (*cinp)[3], //
   real (*fuind)[3], real (*fuinp)[3]);
void fphiToCphi(PMEUnit, const real (*fphi)[20], real (*cphi)[10]);
}
 
//====================================================================//
//                                                                    //
//                          Global Variables                          //
//                                                                    //
//====================================================================//
 
namespace tinker {
TINKER_EXTERN PMEUnit epme_unit;  // electrostatic
TINKER_EXTERN PMEUnit ppme_unit;  // polarization
TINKER_EXTERN PMEUnit pvpme_unit; // polarization virial
TINKER_EXTERN PMEUnit dpme_unit;  // dispersion
 
TINKER_EXTERN real (*cmp)[10];
TINKER_EXTERN real (*fmp)[10];
TINKER_EXTERN real (*cphi)[10];
TINKER_EXTERN real (*fphi)[20];
 
TINKER_EXTERN real (*fuind)[3];
TINKER_EXTERN real (*fuinp)[3];
TINKER_EXTERN real (*fdip_phi1)[10];
TINKER_EXTERN real (*fdip_phi2)[10];
TINKER_EXTERN real (*cphidp)[10];
TINKER_EXTERN real (*fphidp)[20];
 
TINKER_EXTERN VirialBuffer vir_m;
 
constexpr int TINKER_CU_THETA_ON_THE_FLY_GRID_MPOLE = 1;
constexpr int TINKER_CU_THETA_ON_THE_FLY_GRID_UIND = 0;
}