C++ ForceConst::set_ntypes方法代码示例

void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
	                                   IntelBuffers<flt_t,acc_t> *buffers)
{

  const int tp1 = atom->ntypes + 1;
  const int bp1 = atom->ndihedraltypes + 1;
  fc.set_ntypes(tp1,bp1,memory);
  buffers->set_ntypes(tp1);

  for (int i = 0; i < tp1; i++) {
    for (int j = 0; j < tp1; j++) {
      fc.ljp[i][j].lj1 = lj14_1[i][j];
      fc.ljp[i][j].lj2 = lj14_2[i][j];
      fc.ljp[i][j].lj3 = lj14_3[i][j];
      fc.ljp[i][j].lj4 = lj14_4[i][j];
    }
  }

  for (int i = 0; i < bp1; i++) {
    fc.bp[i].multiplicity = multiplicity[i];
    fc.bp[i].cos_shift = cos_shift[i];
    fc.bp[i].sin_shift = sin_shift[i];
    fc.bp[i].k = k[i];
    fc.weight[i] = weight[i];
  }
}

void PairBuckCoulCutIntel::pack_force_const(ForceConst<flt_t> &fc,
                                          IntelBuffers<flt_t,acc_t> *buffers)
{
  int tp1 = atom->ntypes + 1;
  int ntable = 1;
  if (ncoultablebits)
    for (int i = 0; i < ncoultablebits; i++) ntable *= 2;

  fc.set_ntypes(tp1, ntable, memory, _cop);

  // Repeat cutsq calculation because done after call to init_style
  for (int i = 1; i <= atom->ntypes; i++) {
    for (int j = i; j <= atom->ntypes; j++) {
      double cut;
      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0))
        cut = init_one(i, j);
      else
        cut = 0.0;
      cutsq[i][j] = cutsq[j][i] = cut*cut;
    }
  }

  for (int i = 0; i < 4; i++) {
    fc.special_lj[i] = force->special_lj[i];
    fc.special_coul[i] = force->special_coul[i];
    fc.special_coul[0] = 1.0;
    fc.special_lj[0] = 1.0;
  }

  for (int i = 1; i < tp1; i++) {
    for (int j = 1; j < tp1; j++) {
      fc.c_cut[i][j].cutsq = cutsq[i][j];
      fc.c_cut[i][j].cut_ljsq = cut_ljsq[i][j];
      fc.c_cut[i][j].cut_coulsq = cut_coulsq[i][j];
      fc.c_force[i][j].buck1 = buck1[i][j];
      fc.c_force[i][j].buck2 = buck2[i][j];
      fc.c_force[i][j].rhoinv = rhoinv[i][j];
      fc.c_energy[i][j].a = a[i][j];
      fc.c_energy[i][j].c = c[i][j];
      fc.c_energy[i][j].offset = offset[i][j];
    }
  }

  #ifdef _LMP_INTEL_OFFLOAD
  if (_cop < 0) return;
  flt_t * special_lj = fc.special_lj;
  flt_t * special_coul = fc.special_coul;
  C_FORCE_T * c_force = fc.c_force[0];
  C_ENERGY_T * c_energy = fc.c_energy[0];
  C_CUT_T * c_cut = fc.c_cut[0];
  int tp1sq = tp1 * tp1;
  #pragma offload_transfer target(mic:_cop) \
    in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \
    in(c_force, c_energy, c_cut: length(tp1sq) alloc_if(0) free_if(0))
  #endif
}

void ImproperHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
					     IntelBuffers<flt_t,acc_t> *buffers)
{
  const int bp1 = atom->nimpropertypes + 1;
  fc.set_ntypes(bp1,memory);

  for (int i = 0; i < bp1; i++) {
    fc.fc[i].k = k[i];
    fc.fc[i].chi = chi[i];
  }
}

void AngleHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
                                        IntelBuffers<flt_t,acc_t> *buffers)
{
  const int bp1 = atom->nangletypes + 1;
  fc.set_ntypes(bp1,memory);

  for (int i = 0; i < bp1; i++) {
    fc.fc[i].k = k[i];
    fc.fc[i].theta0 = theta0[i];
  }
}

void BondHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
                                         IntelBuffers<flt_t,acc_t> *buffers)
{
  const int bp1 = atom->nbondtypes + 1;
  fc.set_ntypes(bp1,memory);

  for (int i = 1; i < bp1; i++) {
    fc.fc[i].k = k[i];
    fc.fc[i].r0 = r0[i];
  }
}

void DihedralOPLSIntel::pack_force_const(ForceConst<flt_t> &fc,
	                                     IntelBuffers<flt_t,acc_t> *buffers)
{
  const int bp1 = atom->ndihedraltypes + 1;
  fc.set_ntypes(bp1,memory);

  for (int i = 0; i < bp1; i++) {
    fc.bp[i].k1 = k1[i];
    fc.bp[i].k2 = k2[i];
    fc.bp[i].k3 = k3[i];
    fc.bp[i].k4 = k4[i];
  }
}

void DihedralHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
                                             IntelBuffers<flt_t,acc_t> * /*buffers*/)
{
  const int bp1 = atom->ndihedraltypes + 1;
  fc.set_ntypes(bp1,memory);

  for (int i = 1; i < bp1; i++) {
    fc.bp[i].multiplicity = multiplicity[i];
    fc.bp[i].cos_shift = cos_shift[i];
    fc.bp[i].sin_shift = sin_shift[i];
    fc.bp[i].k = k[i];
  }
}

void AngleCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
                                        IntelBuffers<flt_t,acc_t> *buffers)
{
  const int bp1 = atom->ndihedraltypes + 1;
  fc.set_ntypes(bp1,memory);

  for (int i = 0; i < bp1; i++) {
    fc.fc[i].k = k[i];
    fc.fc[i].theta0 = theta0[i];
    fc.fc[i].k_ub = k_ub[i];
    fc.fc[i].r_ub = r_ub[i];
  }
}

void BondFENEIntel::pack_force_const(ForceConst<flt_t> &fc,
                                     IntelBuffers<flt_t,acc_t> * /*buffers*/)
{
  const int bp1 = atom->nbondtypes + 1;
  fc.set_ntypes(bp1,memory);

  for (int i = 1; i < bp1; i++) {
    fc.fc[i].k = k[i];
    fc.fc[i].ir0sq = 1.0 / (r0[i] * r0[i]);
    fc.fc[i].sigma = sigma[i];
    fc.fc[i].epsilon = epsilon[i];
  }
}

void PairLJCutCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
                                          IntelBuffers<flt_t,acc_t> *buffers)
{
  int tp1 = atom->ntypes + 1;
  int ntable = 1;
  if (ncoultablebits)
    for (int i = 0; i < ncoultablebits; i++) ntable *= 2;

  fc.set_ntypes(tp1, ntable, memory, _cop);
  buffers->set_ntypes(tp1);
  flt_t **cutneighsq = buffers->get_cutneighsq();

  // Repeat cutsq calculation because done after call to init_style
  double cut, cutneigh;
  for (int i = 1; i <= atom->ntypes; i++) {
    for (int j = i; j <= atom->ntypes; j++) {
      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
        cut = init_one(i, j);
        cutneigh = cut + neighbor->skin;
        cutsq[i][j] = cutsq[j][i] = cut*cut;
        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
      }
    }
  }

  fc.g_ewald = force->kspace->g_ewald;
  fc.tabinnersq = tabinnersq;

  for (int i = 0; i < 4; i++) {
    fc.special_lj[i] = force->special_lj[i];
    fc.special_coul[i] = force->special_coul[i];
    fc.special_coul[0] = 1.0;
    fc.special_lj[0] = 1.0;
  }

  for (int i = 0; i < tp1; i++) {
    for (int j = 0; j < tp1; j++) {
      fc.c_force[i][j].cutsq = cutsq[i][j];
      fc.c_force[i][j].cut_ljsq = cut_ljsq[i][j];
      fc.c_force[i][j].lj1 = lj1[i][j];
      fc.c_force[i][j].lj2 = lj2[i][j];
      fc.c_energy[i][j].lj3 = lj3[i][j];
      fc.c_energy[i][j].lj4 = lj4[i][j];
      fc.c_energy[i][j].offset = offset[i][j];
    }
  }

  if (ncoultablebits) {
    for (int i = 0; i < ntable; i++) {
      fc.table[i].r = rtable[i];
      fc.table[i].dr = drtable[i];
      fc.table[i].f = ftable[i];
      fc.table[i].df = dftable[i];
      fc.etable[i] = etable[i];
      fc.detable[i] = detable[i];
      fc.ctable[i] = ctable[i];
      fc.dctable[i] = dctable[i];
    }
  }

  #ifdef _LMP_INTEL_OFFLOAD
  if (_cop < 0) return;
  flt_t * special_lj = fc.special_lj;
  flt_t * special_coul = fc.special_coul;
  C_FORCE_T * c_force = fc.c_force[0];
  C_ENERGY_T * c_energy = fc.c_energy[0];
  TABLE_T * table = fc.table;
  flt_t * etable = fc.etable;
  flt_t * detable = fc.detable;
  flt_t * ctable = fc.ctable;
  flt_t * dctable = fc.dctable;
  flt_t * ocutneighsq = cutneighsq[0];
  int tp1sq = tp1 * tp1;
  #pragma offload_transfer target(mic:_cop) \
    in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \
    in(c_force, c_energy: length(tp1sq) alloc_if(0) free_if(0)) \
    in(table: length(ntable) alloc_if(0) free_if(0)) \
    in(etable,detable,ctable,dctable: length(ntable) alloc_if(0) free_if(0)) \
    in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0))
  #endif
}

void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
                                   IntelBuffers<flt_t,acc_t> *buffers)
{
  int off_ccache = 0;
  #ifdef _LMP_INTEL_OFFLOAD
  if (_cop >= 0) off_ccache = 1;
  #endif
  buffers->grow_ccache(off_ccache, comm->nthreads);
  _ccache_stride = buffers->ccache_stride();

  int tp1 = atom->ntypes + 1;
  fc.set_ntypes(tp1,memory,_cop);
  buffers->set_ntypes(tp1);
  flt_t **cutneighsq = buffers->get_cutneighsq();

  // Repeat cutsq calculation because done after call to init_style
  double cut, cutneigh;
  for (int i = 1; i <= atom->ntypes; i++) {
    for (int j = i; j <= atom->ntypes; j++) {
      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
        cut = init_one(i,j);
        cutneigh = cut + neighbor->skin;
        cutsq[i][j] = cutsq[j][i] = cut*cut;
        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
      }
    }
  }

  _spq = 1;
  for (int ii = 0; ii < tp1; ii++) {
    int i = map[ii];
    for (int jj = 0; jj < tp1; jj++) {
      int j = map[jj];
      if (i < 0 || j < 0 || ii == 0 || jj == 0) {
	fc.p2[ii][jj].cutsq = 0;
	fc.p2[ii][jj].cut = 0;
	fc.p2[ii][jj].sigma_gamma = 0;
	fc.p2f[ii][jj].cut = 0;
	fc.p2f[ii][jj].powerp = 0;
	fc.p2f[ii][jj].powerq = 0;
	fc.p2f[ii][jj].sigma = 0;
	fc.p2f[ii][jj].c1 = 0;
	fc.p2f[ii][jj].c2 = 0;
	fc.p2f[ii][jj].c3 = 0;
	fc.p2f[ii][jj].c4 = 0;
	fc.p2e[ii][jj].c5 = 0;
	fc.p2e[ii][jj].c6 = 0;
      } else {
	int ijparam = elem2param[i][j][j];
	fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
	fc.p2[ii][jj].cut = params[ijparam].cut;
	fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
	fc.p2f[ii][jj].cut = params[ijparam].cut;
	fc.p2f[ii][jj].powerp = params[ijparam].powerp;
	fc.p2f[ii][jj].powerq = params[ijparam].powerq;
	fc.p2f[ii][jj].sigma = params[ijparam].sigma;
	fc.p2f[ii][jj].c1 = params[ijparam].c1;
	fc.p2f[ii][jj].c2 = params[ijparam].c2;
	fc.p2f[ii][jj].c3 = params[ijparam].c3;
	fc.p2f[ii][jj].c4 = params[ijparam].c4;
	fc.p2e[ii][jj].c5 = params[ijparam].c5;
	fc.p2e[ii][jj].c6 = params[ijparam].c6;

	double cutcut = params[ijparam].cut * params[ijparam].cut;
	if (params[ijparam].cutsq >= cutcut)
	  fc.p2[ii][jj].cutsq *= 0.98;

	if (params[ijparam].powerp != 4.0 || params[ijparam].powerq != 0.0)
	  _spq = 0;
      }

      for (int kk = 0; kk < tp1; kk++) {
        int k = map[kk];
	if (i < 0 || j < 0 || k < 0  || ii == 0 || jj == 0 || kk == 0) {
	  fc.p3[ii][jj][kk].costheta = 0;
	  fc.p3[ii][jj][kk].lambda_epsilon = 0;
	  fc.p3[ii][jj][kk].lambda_epsilon2 = 0;
	} else {
	  int ijkparam = elem2param[i][j][k];
	  fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
	  fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
	  fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
	}
      }
    }
  }

  _host_pad = 1;
  _offload_pad = 1;

  if (INTEL_NBOR_PAD > 1)
    _host_pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);

  #ifdef _LMP_INTEL_OFFLOAD
  if (_cop < 0) return;
  FC_PACKED0_T *op2 = fc.p2[0];
  FC_PACKED1_T *op2f = fc.p2f[0];
  FC_PACKED2_T *op2e = fc.p2e[0];
  FC_PACKED3_T *op3 = fc.p3[0][0];
  flt_t * ocutneighsq = cutneighsq[0];
//.........这里部分代码省略.........

void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
                                          IntelBuffers<flt_t,acc_t> *buffers)
{
  int tp1 = atom->ntypes + 1;
  int ntable = 1;
  if (ncoultablebits)
    for (int i = 0; i < ncoultablebits; i++) ntable *= 2;

  fc.set_ntypes(tp1, ntable, memory, _cop);
  buffers->set_ntypes(tp1);
  flt_t **cutneighsq = buffers->get_cutneighsq();

  // Repeat cutsq calculation because done after call to init_style
  double cut, cutneigh;
  if (cut_lj > cut_coul)
    error->all(FLERR,
	 "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
  for (int i = 1; i <= atom->ntypes; i++) {
    for (int j = i; j <= atom->ntypes; j++) {
      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
        cut = init_one(i, j);
        cutneigh = cut + neighbor->skin;
        cutsq[i][j] = cutsq[j][i] = cut*cut;
        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
      }
    }
  }

  cut_lj_innersq = cut_lj_inner * cut_lj_inner;
  cut_ljsq = cut_lj * cut_lj;
  cut_coulsq = cut_coul * cut_coul;
  cut_bothsq = MAX(cut_ljsq, cut_coulsq);

  fc.g_ewald = force->kspace->g_ewald;
  fc.tabinnersq = tabinnersq;
  fc.cut_coulsq = cut_coulsq;
  fc.cut_ljsq = cut_ljsq;
  fc.cut_lj_innersq = cut_lj_innersq;

  for (int i = 0; i < 4; i++) {
    fc.special_lj[i] = force->special_lj[i];
    fc.special_coul[i] = force->special_coul[i];
    fc.special_coul[0] = 1.0;
    fc.special_lj[0] = 1.0;
  }

  for (int i = 0; i < tp1; i++) {
    for (int j = 0; j < tp1; j++) {
      fc.lj[i][j].x = lj1[i][j];
      fc.lj[i][j].y = lj2[i][j];
      fc.lj[i][j].z = lj3[i][j];
      fc.lj[i][j].w = lj4[i][j];
      fc.cutsq[i][j] = cutsq[i][j];
    }
  }

  if (ncoultablebits) {
    for (int i = 0; i < ntable; i++) {
      fc.table[i].r = rtable[i];
      fc.table[i].dr = drtable[i];
      fc.table[i].f = ftable[i];
      fc.table[i].df = dftable[i];
      fc.etable[i] = etable[i];
      fc.detable[i] = detable[i];
      fc.ctable[i] = ctable[i];
      fc.dctable[i] = dctable[i];
    }
  }

  #ifdef _LMP_INTEL_OFFLOAD
  if (_cop < 0) return;
  flt_t * special_lj = fc.special_lj;
  flt_t * special_coul = fc.special_coul;
  flt_t * cutsq = fc.cutsq[0];
  LJ_T * lj = fc.lj[0];
  TABLE_T * table = fc.table;
  flt_t * etable = fc.etable;
  flt_t * detable = fc.detable;
  flt_t * ctable = fc.ctable;
  flt_t * dctable = fc.dctable;
  flt_t * ocutneighsq = cutneighsq[0];
  int tp1sq = tp1 * tp1;
  #pragma offload_transfer target(mic:_cop) \
    in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \
    in(cutsq,lj: length(tp1sq) alloc_if(0) free_if(0)) \
    in(table: length(ntable) alloc_if(0) free_if(0)) \
    in(etable,detable,ctable,dctable: length(ntable) alloc_if(0) free_if(0)) \
    in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0))
  #endif
}

void PairLJCharmmCoulCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
                                          IntelBuffers<flt_t,acc_t> *buffers)
{
  int off_ccache = 0;
  #ifdef _LMP_INTEL_OFFLOAD
  if (_cop >= 0) off_ccache = 1;
  #endif
  buffers->grow_ccache(off_ccache, comm->nthreads, 1);
  _ccache_stride = buffers->ccache_stride();

  int tp1 = atom->ntypes + 1;

  fc.set_ntypes(tp1, memory, _cop);
  buffers->set_ntypes(tp1);
  flt_t **cutneighsq = buffers->get_cutneighsq();

  // Repeat cutsq calculation because done after call to init_style
  double cut, cutneigh;
  if (cut_lj > cut_coul)
    error->all(FLERR,
         "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
  for (int i = 1; i <= atom->ntypes; i++) {
    for (int j = i; j <= atom->ntypes; j++) {
      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
        cut = init_one(i, j);
        cutneigh = cut + neighbor->skin;
        cutsq[i][j] = cutsq[j][i] = cut*cut;
        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
      }
    }
  }

  cut_coul_innersq = cut_coul_inner * cut_coul_inner;
  cut_lj_innersq = cut_lj_inner * cut_lj_inner;
  cut_ljsq = cut_lj * cut_lj;
  cut_coulsq = cut_coul * cut_coul;
  cut_bothsq = MAX(cut_ljsq, cut_coulsq);

  fc.cut_coulsq = cut_coulsq;
  fc.cut_ljsq = cut_ljsq;
  fc.cut_coul_innersq = cut_coul_innersq;
  fc.cut_lj_innersq = cut_lj_innersq;

  for (int i = 0; i < 4; i++) {
    fc.special_lj[i] = force->special_lj[i];
    fc.special_coul[i] = force->special_coul[i];
    fc.special_coul[0] = 1.0;
    fc.special_lj[0] = 1.0;
  }

  for (int i = 1; i < tp1; i++) {
    for (int j = 1; j < tp1; j++) {
      fc.lj[i][j].x = lj1[i][j];
      fc.lj[i][j].y = lj2[i][j];
      fc.lj[i][j].z = lj3[i][j];
      fc.lj[i][j].w = lj4[i][j];
      fc.cutsq[i][j] = cutsq[i][j];
    }
  }

  #ifdef _LMP_INTEL_OFFLOAD
  if (_cop < 0) return;
  flt_t * special_lj = fc.special_lj;
  flt_t * special_coul = fc.special_coul;
  flt_t * cutsq = fc.cutsq[0];
  LJ_T * lj = fc.lj[0];
  flt_t * ocutneighsq = cutneighsq[0];
  int tp1sq = tp1 * tp1;
  #pragma offload_transfer target(mic:_cop) \
    in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \
    in(cutsq,lj: length(tp1sq) alloc_if(0) free_if(0)) \
    in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0))
  #endif
}