Loading doc/src/compute_cnp_atom.txt +3 −3 Original line number Diff line number Diff line Loading @@ -29,9 +29,9 @@ around an atom and can be used to characterize whether the atom is part of a perfect lattice, a local defect (e.g. a dislocation or stacking fault), or at a surface. The value of the CNP parameter will be 0.0 for atoms not in the specified compute group. Note that normally a CNP calculation should only be performed on mono-component systems. The value of the CNP parameter will be 0.0 for atoms not in the specified compute group. Note that normally a CNP calculation should only be performed on single component systems. This parameter is computed using the following formula from "(Tsuzuki)"_#Tsuzuki2 Loading src/USER-MISC/compute_cnp_atom.cpp +14 −10 Original line number Diff line number Diff line Loading @@ -117,7 +117,7 @@ void ComputeCNPAtom::compute_peratom() int i,j,k,ii,jj,kk,m,n,inum,jnum,inear,jnear; int firstflag,ncommon; int *ilist,*jlist,*numneigh,**firstneigh; int cnp[MAXNEAR][4],onenearest[MAXNEAR]; int onenearest[MAXNEAR]; int common[MAXCOMMON]; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xjtmp,yjtmp,zjtmp,rjkx,rjky,rjkz; Loading Loading @@ -206,6 +206,10 @@ void ComputeCNPAtom::compute_peratom() // reset cnpv cnpv[i] = 0.0; // skip computation of cnpv for atoms outside the compute group if (!(mask[i] & groupbit)) continue; // loop over nearest neighbors of I to build cnp data structure // cnp[k][NCOMMON] = # of common neighbors of I with each of its neighbors for (m = 0; m < nnearest[i]; m++) { Loading Loading
doc/src/compute_cnp_atom.txt +3 −3 Original line number Diff line number Diff line Loading @@ -29,9 +29,9 @@ around an atom and can be used to characterize whether the atom is part of a perfect lattice, a local defect (e.g. a dislocation or stacking fault), or at a surface. The value of the CNP parameter will be 0.0 for atoms not in the specified compute group. Note that normally a CNP calculation should only be performed on mono-component systems. The value of the CNP parameter will be 0.0 for atoms not in the specified compute group. Note that normally a CNP calculation should only be performed on single component systems. This parameter is computed using the following formula from "(Tsuzuki)"_#Tsuzuki2 Loading
src/USER-MISC/compute_cnp_atom.cpp +14 −10 Original line number Diff line number Diff line Loading @@ -117,7 +117,7 @@ void ComputeCNPAtom::compute_peratom() int i,j,k,ii,jj,kk,m,n,inum,jnum,inear,jnear; int firstflag,ncommon; int *ilist,*jlist,*numneigh,**firstneigh; int cnp[MAXNEAR][4],onenearest[MAXNEAR]; int onenearest[MAXNEAR]; int common[MAXCOMMON]; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xjtmp,yjtmp,zjtmp,rjkx,rjky,rjkz; Loading Loading @@ -206,6 +206,10 @@ void ComputeCNPAtom::compute_peratom() // reset cnpv cnpv[i] = 0.0; // skip computation of cnpv for atoms outside the compute group if (!(mask[i] & groupbit)) continue; // loop over nearest neighbors of I to build cnp data structure // cnp[k][NCOMMON] = # of common neighbors of I with each of its neighbors for (m = 0; m < nnearest[i]; m++) { Loading
