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C++ MyPage::status方法代码示例

本文整理汇总了C++中MyPage::status方法的典型用法代码示例。如果您正苦于以下问题:C++ MyPage::status方法的具体用法?C++ MyPage::status怎么用?C++ MyPage::status使用的例子?那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在MyPage的用法示例。


在下文中一共展示了MyPage::status方法的15个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的C++代码示例。

示例1: build

void NPairSkipSize::build(NeighList *list)
{
  int i,j,ii,jj,n,itype,jnum,joriginal;
  int *neighptr,*jlist;

  int *type = atom->type;
  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  MyPage<int> *ipage = list->ipage;

  int *ilist_skip = list->listskip->ilist;
  int *numneigh_skip = list->listskip->numneigh;
  int **firstneigh_skip = list->listskip->firstneigh;
  int inum_skip = list->listskip->inum;

  int *iskip = list->iskip;
  int **ijskip = list->ijskip;

  int inum = 0;
  ipage->reset();

  // loop over atoms in other list
  // skip I atom entirely if iskip is set for type[I]
  // skip I,J pair if ijskip is set for type[I],type[J]

  for (ii = 0; ii < inum_skip; ii++) {
    i = ilist_skip[ii];
    itype = type[i];
    if (iskip[itype]) continue;

    n = 0;
    neighptr = ipage->vget();

    // loop over parent non-skip size list

    jlist = firstneigh_skip[i];
    jnum = numneigh_skip[i];

    for (jj = 0; jj < jnum; jj++) {
      joriginal = jlist[jj];
      j = joriginal & NEIGHMASK;
      if (ijskip[itype][type[j]]) continue;
      neighptr[n++] = joriginal;
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
}
开发者ID:danicholson,项目名称:lammps,代码行数:56,代码来源:npair_skip_size.cpp

示例2: build

void NPairHalffullNewtoff::build(NeighList *list)
{
  int i,j,ii,jj,n,jnum,joriginal;
  int *neighptr,*jlist;

  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  MyPage<int> *ipage = list->ipage;

  int *ilist_full = list->listfull->ilist;
  int *numneigh_full = list->listfull->numneigh;
  int **firstneigh_full = list->listfull->firstneigh;
  int inum_full = list->listfull->inum;
  if (list->ghost) inum_full += list->listfull->gnum;

  int inum = 0;
  ipage->reset();

  // loop over atoms in full list

  for (ii = 0; ii < inum_full; ii++) {
    n = 0;
    neighptr = ipage->vget();

    // loop over parent full list

    i = ilist_full[ii];
    jlist = firstneigh_full[i];
    jnum = numneigh_full[i];

    for (jj = 0; jj < jnum; jj++) {
      joriginal = jlist[jj];
      j = joriginal & NEIGHMASK;
      if (j > i) neighptr[n++] = joriginal;
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
  if (list->ghost) list->gnum = list->listfull->gnum;
}
开发者ID:aurix,项目名称:lammps-induced-dipole-polarization-pair-style,代码行数:48,代码来源:npair_halffull_newtoff.cpp

示例3: build


//.........这里部分代码省略.........
    dpage_shear = listgranhistory->dpage;
    dnum = listgranhistory->dnum;
    dnumbytes = dnum * sizeof(double);
  }

  int inum = 0;
  ipage->reset();
  if (fix_history) {
    ipage_touch->reset();
    dpage_shear->reset();
  }

  for (i = 0; i < nlocal; i++) {
    n = 0;
    neighptr = ipage->vget();
    if (fix_history) {
      nn = 0;
      touchptr = ipage_touch->vget();
      shearptr = dpage_shear->vget();
    }

    itag = tag[i];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    radi = radius[i];

    // loop over remaining atoms, owned and ghost

    for (j = i+1; j < nall; j++) {
      if (includegroup && !(mask[j] & bitmask)) continue;

      if (j >= nlocal) {
        jtag = tag[j];
        if (itag > jtag) {
          if ((itag+jtag) % 2 == 0) continue;
        } else if (itag < jtag) {
          if ((itag+jtag) % 2 == 1) continue;
        } else {
          if (x[j][2] < ztmp) continue;
          if (x[j][2] == ztmp) {
            if (x[j][1] < ytmp) continue;
            if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
          }
        }
      }

      if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;

      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;
      radsum = radi + radius[j];
      cutsq = (radsum+skin) * (radsum+skin);

      if (rsq <= cutsq) {
        neighptr[n] = j;

        if (fix_history) {
          if (rsq < radsum*radsum) {
            for (m = 0; m < npartner[i]; m++)
              if (partner[i][m] == tag[j]) break;
            if (m < npartner[i]) {
              touchptr[n] = 1;
              memcpy(&shearptr[nn],&shearpartner[i][dnum*m],dnumbytes);
              nn += dnum;
            } else {
              touchptr[n] = 0;
              memcpy(&shearptr[nn],zeroes,dnumbytes);
              nn += dnum;
            }
          } else {
            touchptr[n] = 0;
            memcpy(&shearptr[nn],zeroes,dnumbytes);
            nn += dnum;
          }
        }

        n++;
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");

    if (fix_history) {
      firsttouch[i] = touchptr;
      firstshear[i] = shearptr;
      ipage_touch->vgot(n);
      dpage_shear->vgot(nn);
    }
  }

  list->inum = inum;
}
开发者ID:akohlmey,项目名称:lammps,代码行数:101,代码来源:npair_half_size_nsq_newton.cpp

示例4: granular_bin_newton

void Neighbor::granular_bin_newton(NeighList *list)
{
  int i,j,k,n,ibin;
  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
  double radi,radsum,cutsq;
  int *neighptr;

  // bin local & ghost atoms

  bin_atoms();

  // loop over each atom, storing neighbors

  double **x = atom->x;
  double *radius = atom->radius;
  int *type = atom->type;
  int *mask = atom->mask;
  int *molecule = atom->molecule;
  int nlocal = atom->nlocal;
  if (includegroup) nlocal = atom->nfirst;

  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  int nstencil = list->nstencil;
  int *stencil = list->stencil;
  MyPage<int> *ipage = list->ipage;

  int inum = 0;
  ipage->reset();

  for (i = 0; i < nlocal; i++) {

    n = 0;
    neighptr = ipage->vget();

    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    radi = radius[i];

    // loop over rest of atoms in i's bin, ghosts are at end of linked list
    // if j is owned atom, store it, since j is beyond i in linked list
    // if j is ghost, only store if j coords are "above and to the right" of i

    for (j = bins[i]; j >= 0; j = bins[j]) {
      if (j >= nlocal) {
        if (x[j][2] < ztmp) continue;
        if (x[j][2] == ztmp) {
          if (x[j][1] < ytmp) continue;
          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
        }
      }

      if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;

      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;
      radsum = (radi + radius[j]) * contactDistanceFactor; 
      cutsq = (radsum+skin) * (radsum+skin);

      if (rsq <= cutsq) neighptr[n++] = j;
    }

    // loop over all atoms in other bins in stencil, store every pair

    ibin = coord2bin(x[i]);
    for (k = 0; k < nstencil; k++) {
      for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
        if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;
        radsum = radi + radius[j];
        cutsq = (radsum+skin) * (radsum+skin);

        if (rsq <= cutsq) neighptr[n++] = j;
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
}
开发者ID:NanoSim,项目名称:LIGGGHTS-PUBLIC,代码行数:94,代码来源:neigh_gran.cpp

示例5: granular_bin_no_newton


//.........这里部分代码省略.........
  FixContactHistory *fix_history = list->fix_history; 
  if (fix_history) {
    npartner = fix_history->npartner_; 
    partner = fix_history->partner_; 
    contacthistory = fix_history->contacthistory_; 
    listgranhistory = list->listgranhistory;
    firsttouch = listgranhistory->firstneigh;
    firstshear = listgranhistory->firstdouble;
    ipage_touch = listgranhistory->ipage;
    dpage_shear = listgranhistory->dpage;
    dnum = listgranhistory->dnum; 
  }

  int inum = 0;
  ipage->reset();
        if (fix_history) {
    ipage_touch->reset();
    dpage_shear->reset();
    }

  for (i = 0; i < nlocal; i++) {
    n = 0;
    neighptr = ipage->vget();
    if (fix_history) {
      nn = 0;
      touchptr = ipage_touch->vget();
      shearptr = dpage_shear->vget();
    }

    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    radi = radius[i];
    ibin = coord2bin(x[i]);

    // loop over all atoms in surrounding bins in stencil including self
    // only store pair if i < j
    // stores own/own pairs only once
    // stores own/ghost pairs on both procs

    for (k = 0; k < nstencil; k++) {
      for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
        if (j <= i) continue;
        if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;
        radsum = (radi + radius[j]) * contactDistanceFactor; 
        cutsq = (radsum+skin) * (radsum+skin);
        
        if (rsq <= cutsq) {
          neighptr[n] = j;
          
          if (fix_history) {
            if (rsq < radsum*radsum)
                {
              for (m = 0; m < npartner[i]; m++)
                if (partner[i][m] == tag[j]) break;
              if (m < npartner[i]) {
                touchptr[n] = 1;
                for (d = 0; d < dnum; d++) { 
                  shearptr[nn++] = contacthistory[i][m*dnum+d];
                }
              } else {
                 touchptr[n] = 0;
                 for (d = 0; d < dnum; d++) { 
                   shearptr[nn++] = 0.0;
                 }
              }
            } else {
              touchptr[n] = 0;
              for (d = 0; d < dnum; d++) { 
                shearptr[nn++] = 0.0;
              }
            }
          }

          n++;
        }
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
    if (fix_history) {
      firsttouch[i] = touchptr;
      firstshear[i] = shearptr;
      ipage_touch->vgot(n);
      dpage_shear->vgot(nn);
    }
  }

  list->inum = inum;
}
开发者ID:NanoSim,项目名称:LIGGGHTS-PUBLIC,代码行数:101,代码来源:neigh_gran.cpp

示例6: half_multi_no_newton


//.........这里部分代码省略.........
  // bin local & ghost atoms

  bin_atoms();

  double **x = atom->x;
  int *type = atom->type;
  int *mask = atom->mask;
  tagint *tag = atom->tag;
  tagint *molecule = atom->molecule;
  tagint **special = atom->special;
  int **nspecial = atom->nspecial;
  int nlocal = atom->nlocal;
  if (includegroup) nlocal = atom->nfirst;

  int *molindex = atom->molindex;
  int *molatom = atom->molatom;
  Molecule **onemols = atom->avec->onemols;
  int molecular = atom->molecular;
  if (molecular == 2) moltemplate = 1;
  else moltemplate = 0;

  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  int *nstencil_multi = list->nstencil_multi;
  int **stencil_multi = list->stencil_multi;
  double **distsq_multi = list->distsq_multi;
  MyPage<int> *ipage = list->ipage;

  int inum = 0;
  ipage->reset();

  // loop over each atom, storing neighbors

  for (i = 0; i < nlocal; i++) {
    n = 0;
    neighptr = ipage->vget();

    itype = type[i];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    if (moltemplate) {
      imol = molindex[i];
      iatom = molatom[i];
      tagprev = tag[i] - iatom - 1;
    }

    // loop over all atoms in other bins in stencil including self
    // only store pair if i < j
    // skip if i,j neighbor cutoff is less than bin distance
    // stores own/own pairs only once
    // stores own/ghost pairs on both procs

    ibin = coord2bin(x[i]);
    s = stencil_multi[itype];
    distsq = distsq_multi[itype];
    cutsq = cutneighsq[itype];
    ns = nstencil_multi[itype];
    for (k = 0; k < ns; k++) {
      for (j = binhead[ibin+s[k]]; j >= 0; j = bins[j]) {
        if (j <= i) continue;
        jtype = type[j];
        if (cutsq[jtype] < distsq[k]) continue;

        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;

        if (rsq <= cutneighsq[itype][jtype]) {
          if (molecular) {
            if (!moltemplate)
              which = find_special(special[i],nspecial[i],tag[j]);
            else if (imol >= 0)
              which = find_special(onemols[imol]->special[iatom],
                                   onemols[imol]->nspecial[iatom],
                                   tag[j]-tagprev);
            else which = 0;
            if (which == 0) neighptr[n++] = j;
            else if (domain->minimum_image_check(delx,dely,delz))
              neighptr[n++] = j;
            else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
          } else neighptr[n++] = j;
        }
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
}
开发者ID:zjxjasper,项目名称:lammps_couple,代码行数:101,代码来源:neigh_half_multi.cpp

示例7: half_nsq_no_newton

void Neighbor::half_nsq_no_newton(NeighList *list)
{
  int i,j,n,itype,jtype,which,bitmask;
  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
  int *neighptr;

  int **special = atom->special;
  int **nspecial = atom->nspecial;
  int *tag = atom->tag;

  double **x = atom->x;
  int *type = atom->type;
  int *mask = atom->mask;
  int *molecule = atom->molecule;
  int nlocal = atom->nlocal;
  int nall = nlocal + atom->nghost;
  int molecular = atom->molecular;
  if (includegroup) {
    nlocal = atom->nfirst;
    bitmask = group->bitmask[includegroup];
  }

  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  MyPage<int> *ipage = list->ipage;

  int inum = 0;
  ipage->reset();

  // loop over owned atoms, storing neighbors

  for (i = 0; i < nlocal; i++) {
    n = 0;
    neighptr = ipage->vget();

    itype = type[i];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];

    // loop over remaining atoms, owned and ghost
    // only store pair if i < j

    for (j = i+1; j < nall; j++) {
      if (includegroup && !(mask[j] & bitmask)) continue;
      jtype = type[j];
      if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;

      if (rsq <= cutneighsq[itype][jtype]) {
        if (molecular) {
          which = find_special(special[i],nspecial[i],tag[j]);
          if (which == 0) neighptr[n++] = j;
          else if (domain->minimum_image_check(delx,dely,delz))
            neighptr[n++] = j;
          else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
        } else neighptr[n++] = j;
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
}
开发者ID:CFDEMproject,项目名称:LIGGGHTS-3-beta-PUBLIC,代码行数:75,代码来源:neigh_half_nsq.cpp

示例8: half_multi_newton


//.........这里部分代码省略.........
  int *mask = atom->mask;
  int *molecule = atom->molecule;
  int nlocal = atom->nlocal;
  int molecular = atom->molecular;
  if (includegroup) nlocal = atom->nfirst;

  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  int *nstencil_multi = list->nstencil_multi;
  int **stencil_multi = list->stencil_multi;
  double **distsq_multi = list->distsq_multi;
  MyPage<int> *ipage = list->ipage;

  int inum = 0;
  ipage->reset();

  for (i = 0; i < nlocal; i++) {
    n = 0;
    neighptr = ipage->vget();

    itype = type[i];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];

    // loop over rest of atoms in i's bin, ghosts are at end of linked list
    // if j is owned atom, store it, since j is beyond i in linked list
    // if j is ghost, only store if j coords are "above and to the right" of i

    for (j = bins[i]; j >= 0; j = bins[j]) {
      if (j >= nlocal) {
        if (x[j][2] < ztmp) continue;
        if (x[j][2] == ztmp) {
          if (x[j][1] < ytmp) continue;
          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
        }
      }

      jtype = type[j];
      if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;

      if (rsq <= cutneighsq[itype][jtype]) {
        if (molecular) {
          which = find_special(special[i],nspecial[i],tag[j]);
          if (which == 0) neighptr[n++] = j;
          else if (domain->minimum_image_check(delx,dely,delz))
            neighptr[n++] = j;
          else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
        } else neighptr[n++] = j;
      }
    }

    // loop over all atoms in other bins in stencil, store every pair
    // skip if i,j neighbor cutoff is less than bin distance

    ibin = coord2bin(x[i]);
    s = stencil_multi[itype];
    distsq = distsq_multi[itype];
    cutsq = cutneighsq[itype];
    ns = nstencil_multi[itype];
    for (k = 0; k < ns; k++) {
      for (j = binhead[ibin+s[k]]; j >= 0; j = bins[j]) {
        jtype = type[j];
        if (cutsq[jtype] < distsq[k]) continue;

        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;

        if (rsq <= cutneighsq[itype][jtype]) {
          if (molecular) {
            which = find_special(special[i],nspecial[i],tag[j]);
            if (which == 0) neighptr[n++] = j;
            else if (domain->minimum_image_check(delx,dely,delz))
              neighptr[n++] = j;
            else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
          } else neighptr[n++] = j;
        }
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
}
开发者ID:Andrew-AbiMansour,项目名称:LIGGGHTS-PUBLIC,代码行数:101,代码来源:neigh_half_multi.cpp

示例9: respa_nsq_no_newton


//.........这里部分代码省略.........

  NeighList *listmiddle;
  int *ilist_middle,*numneigh_middle,**firstneigh_middle;
  MyPage<int> *ipage_middle = NULL;
  int respamiddle = list->respamiddle;
  if (respamiddle) {
    listmiddle = list->listmiddle;
    ilist_middle = listmiddle->ilist;
    numneigh_middle = listmiddle->numneigh;
    firstneigh_middle = listmiddle->firstneigh;
    ipage_middle = listmiddle->ipage;
  }

  int inum = 0;
  int which = 0;
  int minchange = 0;
  ipage->reset();
  ipage_inner->reset();
  if (respamiddle) ipage_middle->reset();

  for (i = 0; i < nlocal; i++) {
    n = n_inner = 0;
    neighptr = ipage->vget();
    neighptr_inner = ipage_inner->vget();
    if (respamiddle) {
      n_middle = 0;
      neighptr_middle = ipage_middle->vget();
    }

    itype = type[i];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];

    // loop over remaining atoms, owned and ghost

    for (j = i+1; j < nall; j++) {
      if (includegroup && !(mask[j] & bitmask)) continue;
      jtype = type[j];
      if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;

      if (rsq <= cutneighsq[itype][jtype]) {
        if (molecular) {
          which = find_special(special[i],nspecial[i],tag[j]);
          if (which == 0) neighptr[n++] = j;
          else if ((minchange = domain->minimum_image_check(delx,dely,delz))) 
            neighptr[n++] = j;
          else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
        } else neighptr[n++] = j;

        if (rsq < cut_inner_sq) {
          if (which == 0) neighptr_inner[n_inner++] = j;
          else if (minchange) neighptr_inner[n_inner++] = j;
          else if (which > 0) neighptr_inner[n_inner++] = j ^ (which << SBBITS);
        }

        if (respamiddle && rsq < cut_middle_sq && rsq > cut_middle_inside_sq) {
          if (which == 0) neighptr_middle[n_middle++] = j;
          else if (minchange) neighptr_middle[n_middle++] = j;
          else if (which > 0)
            neighptr_middle[n_middle++] = j ^ (which << SBBITS);
        }
      }
    }

    ilist[inum] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");

    ilist_inner[inum] = i;
    firstneigh_inner[i] = neighptr_inner;
    numneigh_inner[i] = n_inner;
    ipage_inner->vgot(n_inner);
    if (ipage_inner->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");

    if (respamiddle) {
      ilist_middle[inum] = i;
      firstneigh_middle[i] = neighptr_middle;
      numneigh_middle[i] = n_middle;
      ipage_middle->vgot(n_middle);
      if (ipage_middle->status())
        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
    }

    inum++;
  }

  list->inum = inum;
  listinner->inum = inum;
  if (respamiddle) listmiddle->inum = inum;
}
开发者ID:Andrew-AbiMansour,项目名称:LIGGGHTS-PUBLIC,代码行数:101,代码来源:neigh_respa.cpp

示例10: respa_bin_newton


//.........这里部分代码省略.........
      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;

      if (rsq <= cutneighsq[itype][jtype]) {
        if (molecular) {
          which = find_special(special[i],nspecial[i],tag[j]);
          if (which == 0) neighptr[n++] = j;
          else if ((minchange = domain->minimum_image_check(delx,dely,delz))) 
            neighptr[n++] = j;
          else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
        } else neighptr[n++] = j;

        if (rsq < cut_inner_sq) {
          if (which == 0) neighptr_inner[n_inner++] = j;
          else if (minchange) neighptr_inner[n_inner++] = j;
          else if (which > 0) neighptr_inner[n_inner++] = j ^ (which << SBBITS);
        }

        if (respamiddle &&
            rsq < cut_middle_sq && rsq > cut_middle_inside_sq) {
          if (which == 0) neighptr_middle[n_middle++] = j;
          else if (minchange) neighptr_middle[n_middle++] = j;
          else if (which > 0)
            neighptr_middle[n_middle++] = j ^ (which << SBBITS);
        }
      }
    }

    // loop over all atoms in other bins in stencil, store every pair

    ibin = coord2bin(x[i]);
    for (k = 0; k < nstencil; k++) {
      for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
        jtype = type[j];
        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;

        if (rsq <= cutneighsq[itype][jtype]) {
          if (molecular) {
            which = find_special(special[i],nspecial[i],tag[j]);
            if (which == 0) neighptr[n++] = j;
            else if ((minchange = domain->minimum_image_check(delx,dely,delz))) 
              neighptr[n++] = j;
            else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
          } else neighptr[n++] = j;

          if (rsq < cut_inner_sq) {
            if (which == 0) neighptr_inner[n_inner++] = j;
            else if (minchange) neighptr_inner[n_inner++] = j;
            else if (which > 0)
              neighptr_inner[n_inner++] = j ^ (which << SBBITS);
          }

          if (respamiddle &&
              rsq < cut_middle_sq && rsq > cut_middle_inside_sq) {
            if (which == 0) neighptr_middle[n_middle++] = j;
            else if (minchange) neighptr_middle[n_middle++] = j;
            else if (which > 0)
              neighptr_middle[n_middle++] = j ^ (which << SBBITS);
          }
        }
      }
    }

    ilist[inum] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");

    ilist_inner[inum] = i;
    firstneigh_inner[i] = neighptr_inner;
    numneigh_inner[i] = n_inner;
    ipage_inner->vgot(n_inner);
    if (ipage_inner->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");

    if (respamiddle) {
      ilist_middle[inum] = i;
      firstneigh_middle[i] = neighptr_middle;
      numneigh_middle[i] = n_middle;
      ipage_middle->vgot(n_middle);
      if (ipage_middle->status())
        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
    }

    inum++;
  }

  list->inum = inum;
  listinner->inum = inum;
  if (respamiddle) listmiddle->inum = inum;
}
开发者ID:Andrew-AbiMansour,项目名称:LIGGGHTS-PUBLIC,代码行数:101,代码来源:neigh_respa.cpp

示例11: build

void NPairHalffullNewton::build(NeighList *list)
{
  int i,j,ii,jj,n,jnum,joriginal;
  int *neighptr,*jlist;
  double xtmp,ytmp,ztmp;

  double **x = atom->x;
  int nlocal = atom->nlocal;

  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  MyPage<int> *ipage = list->ipage;

  int *ilist_full = list->listfull->ilist;
  int *numneigh_full = list->listfull->numneigh;
  int **firstneigh_full = list->listfull->firstneigh;
  int inum_full = list->listfull->inum;

  int inum = 0;
  ipage->reset();

  // loop over parent full list

  for (ii = 0; ii < inum_full; ii++) {
    n = 0;
    neighptr = ipage->vget();

    i = ilist_full[ii];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];

    // loop over full neighbor list

    jlist = firstneigh_full[i];
    jnum = numneigh_full[i];

    for (jj = 0; jj < jnum; jj++) {
      joriginal = jlist[jj];
      j = joriginal & NEIGHMASK;
      if (j < nlocal) {
        if (i > j) continue;
      } else {
        if (x[j][2] < ztmp) continue;
        if (x[j][2] == ztmp) {
          if (x[j][1] < ytmp) continue;
          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
        }
      }
      neighptr[n++] = joriginal;
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
}
开发者ID:akohlmey,项目名称:lammps,代码行数:63,代码来源:npair_halffull_newton.cpp

示例12: build


//.........这里部分代码省略.........

    // loop over all local atoms in other bins in "half" stencil

    for (k = 0; k < nstencil_half; k++) {
      for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; 
           j = bins_ssa[j]) {

        jtype = type[j];
        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;

        if (rsq <= cutneighsq[itype][jtype]) {
          if (molecular) {
            if (!moltemplate)
              which = find_special(special[i],nspecial[i],tag[j]);
            else if (imol >= 0)
              which = find_special(onemols[imol]->special[iatom],
                                   onemols[imol]->nspecial[iatom],
                                   tag[j]-tagprev);
            else which = 0;
            if (which == 0) neighptr[n++] = j;
            else if (domain->minimum_image_check(delx,dely,delz))
              neighptr[n++] = j;
            else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
          } else neighptr[n++] = j;
        }
      }
    }
    AIRct[0] = n;

    // loop over AIR ghost atoms in all bins in "full" stencil
    // Note: the non-AIR ghost atoms have already been filtered out
    // That is a significant time savings because of the "full" stencil
    // Note2: only non-pure locals can have ghosts as neighbors

    if (ssaAIR[i] == 1) for (k = 0; k < nstencil_full; k++) {
      for (j = gbinhead_ssa[ibin+stencil[k]]; j >= 0; 
           j = bins_ssa[j]) {

        jtype = type[j];
        if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;

        if (rsq <= cutneighsq[itype][jtype]) {
          if (molecular) {
            if (!moltemplate)
              which = find_special(special[i],nspecial[i],tag[j]);
            else if (imol >= 0)
              which = find_special(onemols[imol]->special[iatom],
                                   onemols[imol]->nspecial[iatom],
                                   tag[j]-tagprev);
            else which = 0;
            if (which == 0) {
              neighptr[n++] = j;
              ++(AIRct[ssaAIR[j] - 1]);
            } else if (domain->minimum_image_check(delx,dely,delz)) {
              neighptr[n++] = j;
              ++(AIRct[ssaAIR[j] - 1]);
            } else if (which > 0) {
              neighptr[n++] = j ^ (which << SBBITS);
              ++(AIRct[ssaAIR[j] - 1]);
            }
          } else {
            neighptr[n++] = j;
            ++(AIRct[ssaAIR[j] - 1]);
          }
        }
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");

    // sort the ghosts in the neighbor list by their ssaAIR number

    ssaAIRptr = atom->ssaAIR;
    qsort(&(neighptr[AIRct[0]]), n - AIRct[0], sizeof(int), cmp_ssaAIR);

    // do a prefix sum on the counts to turn them into indexes

    list->ndxAIR_ssa[i][0] = AIRct[0];
    for (int ndx = 1; ndx < 8; ++ndx) {
      list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1];
    }
  }

  list->inum = inum;
}
开发者ID:akohlmey,项目名称:lammps,代码行数:101,代码来源:npair_half_bin_newton_ssa.cpp

示例13: build

void NPairHalfSizeBinNewtonTri::build(NeighList *list)
{
  int i,j,k,n,ibin;
  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
  double radi,radsum,cutsq;
  int *neighptr;

  double **x = atom->x;
  double *radius = atom->radius;
  int *type = atom->type;
  int *mask = atom->mask;
  tagint *molecule = atom->molecule;
  int nlocal = atom->nlocal;
  if (includegroup) nlocal = atom->nfirst;

  int history = list->history;
  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  MyPage<int> *ipage = list->ipage;

  int mask_history = 3 << SBBITS;

  int inum = 0;
  ipage->reset();

  for (i = 0; i < nlocal; i++) {
    n = 0;
    neighptr = ipage->vget();

    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    radi = radius[i];

    // loop over all atoms in bins in stencil
    // pairs for atoms j "below" i are excluded
    // below = lower z or (equal z and lower y) or (equal zy and lower x)
    //         (equal zyx and j <= i)
    // latter excludes self-self interaction but allows superposed atoms

    ibin = atom2bin[i];
    for (k = 0; k < nstencil; k++) {
      for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
        if (x[j][2] < ztmp) continue;
        if (x[j][2] == ztmp) {
          if (x[j][1] < ytmp) continue;
          if (x[j][1] == ytmp) {
            if (x[j][0] < xtmp) continue;
            if (x[j][0] == xtmp && j <= i) continue;
          }
        }

        if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;

        delx = xtmp - x[j][0];
        dely = ytmp - x[j][1];
        delz = ztmp - x[j][2];
        rsq = delx*delx + dely*dely + delz*delz;
        radsum = radi + radius[j];
        cutsq = (radsum+skin) * (radsum+skin);

        if (rsq <= cutsq) {
          if (history && rsq < radsum*radsum)
            neighptr[n++] = j ^ mask_history;
          else
            neighptr[n++] = j;
        }
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
}
开发者ID:danicholson,项目名称:lammps,代码行数:81,代码来源:npair_half_size_bin_newton_tri.cpp

示例14: build

void NPairFullNsq::build(NeighList *list)
{
  int i,j,n,itype,jtype,which,bitmask,imol,iatom,moltemplate;
  tagint tagprev;
  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
  int *neighptr;

  double **x = atom->x;
  int *type = atom->type;
  int *mask = atom->mask;
  tagint *tag = atom->tag;
  tagint *molecule = atom->molecule;
  tagint **special = atom->special;
  int **nspecial = atom->nspecial;
  int nlocal = atom->nlocal;
  int nall = nlocal + atom->nghost;
  if (includegroup) {
    nlocal = atom->nfirst;
    bitmask = group->bitmask[includegroup];
  }

  int *molindex = atom->molindex;
  int *molatom = atom->molatom;
  Molecule **onemols = atom->avec->onemols;
  if (molecular == 2) moltemplate = 1;
  else moltemplate = 0;

  int *ilist = list->ilist;
  int *numneigh = list->numneigh;
  int **firstneigh = list->firstneigh;
  MyPage<int> *ipage = list->ipage;

  int inum = 0;
  ipage->reset();

  for (i = 0; i < nlocal; i++) {
    n = 0;
    neighptr = ipage->vget();

    itype = type[i];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    if (moltemplate) {
      imol = molindex[i];
      iatom = molatom[i];
      tagprev = tag[i] - iatom - 1;
    }

    // loop over all atoms, owned and ghost
    // skip i = j

    for (j = 0; j < nall; j++) {
      if (includegroup && !(mask[j] & bitmask)) continue;
      if (i == j) continue;
      jtype = type[j];
      if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;
      if (rsq <= cutneighsq[itype][jtype]) {
        if (molecular) {
          if (!moltemplate)
            which = find_special(special[i],nspecial[i],tag[j]);
          else if (imol >= 0)
            which = find_special(onemols[imol]->special[iatom],
                                 onemols[imol]->nspecial[iatom],
                                 tag[j]-tagprev);
          else which = 0;
          if (which == 0) neighptr[n++] = j;
          else if (domain->minimum_image_check(delx,dely,delz))
            neighptr[n++] = j;
          else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
        } else neighptr[n++] = j;
      }
    }

    ilist[inum++] = i;
    firstneigh[i] = neighptr;
    numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }

  list->inum = inum;
  list->gnum = 0;
}
开发者ID:akohlmey,项目名称:lammps,代码行数:90,代码来源:npair_full_nsq.cpp

示例15: half_bin_no_newton

void Neighbor::half_bin_no_newton(NeighList *list)
{
    int i,j,k,n,itype,jtype,ibin,which;
    double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
    int *neighptr;

    // bin local & ghost atoms

    bin_atoms();

    // loop over each atom, storing neighbors

    int **special = atom->special;
    int **nspecial = atom->nspecial;
    int *tag = atom->tag;

    double **x = atom->x;
    int *type = atom->type;
    int *mask = atom->mask;
    int *molecule = atom->molecule;
    int nlocal = atom->nlocal;
    if (includegroup) nlocal = atom->nfirst;
    int molecular = atom->molecular;

    int *ilist = list->ilist;
    int *numneigh = list->numneigh;
    int **firstneigh = list->firstneigh;
    int nstencil = list->nstencil;
    int *stencil = list->stencil;
    MyPage<int> *ipage = list->ipage;

    int inum = 0;
    ipage->reset();

    for (i = 0; i < nlocal; i++) {
        n = 0;
        neighptr = ipage->vget();

        itype = type[i];
        xtmp = x[i][0];
        ytmp = x[i][1];
        ztmp = x[i][2];

        // loop over all atoms in other bins in stencil including self
        // only store pair if i < j
        // stores own/own pairs only once
        // stores own/ghost pairs on both procs

        ibin = coord2bin(x[i]);

        for (k = 0; k < nstencil; k++) {
            for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
                if (j <= i) continue;

                jtype = type[j];
                if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

                delx = xtmp - x[j][0];
                dely = ytmp - x[j][1];
                delz = ztmp - x[j][2];
                rsq = delx*delx + dely*dely + delz*delz;

                if (rsq <= cutneighsq[itype][jtype]) {
                    if (molecular) {
                        which = find_special(special[i],nspecial[i],tag[j]);
                        if (which == 0) neighptr[n++] = j;
                        else if (domain->minimum_image_check(delx,dely,delz))
                            neighptr[n++] = j;
                        else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
                    } else neighptr[n++] = j;
                }
            }
        }

        ilist[inum++] = i;
        firstneigh[i] = neighptr;
        numneigh[i] = n;
        ipage->vgot(n);
        if (ipage->status())
            error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
    }

    list->inum = inum;
}
开发者ID:dzhou36,项目名称:hrmc,代码行数:84,代码来源:neigh_half_bin.cpp


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