diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index f6305f4806..47d85332be 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -29,7 +29,7 @@ using namespace LAMMPS_NS; -enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; +enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ReduceRegion enum{X,V,F,COMPUTE,FIX,VARIABLE}; enum{PERATOM,LOCAL}; diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index 420a85c91f..01e77736b7 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -28,7 +28,7 @@ using namespace LAMMPS_NS; -enum{SUM,MINN,MAXX,AVE}; +enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce enum{X,V,F,COMPUTE,FIX,VARIABLE}; enum{PERATOM,LOCAL}; diff --git a/src/neighbor.cpp b/src/neighbor.cpp index be4945cc05..3eaf4df159 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2062,7 +2062,7 @@ void Neighbor::bin_atoms() int Neighbor::coord2bin(double *x) { - int ix,iy,iz,ibin; + int ix,iy,iz; if (x[0] >= bboxhi[0]) ix = static_cast ((x[0]-bboxhi[0])*bininvx) + nbinx; @@ -2088,9 +2088,11 @@ int Neighbor::coord2bin(double *x) } else iz = static_cast ((x[2]-bboxlo[2])*bininvz) - 1; - ibin = (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); - if (0 <= ibin && ibin < mbins) return ibin; - else error->one(FLERR,"Invalid neighor bin"); + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + + //int ibin = (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + //if (0 <= ibin && ibin < mbins) return ibin; + //else error->one(FLERR,"Invalid neighor bin"); } /* ---------------------------------------------------------------------- @@ -2099,7 +2101,6 @@ int Neighbor::coord2bin(double *x) int Neighbor::coord2bin(double *x, int &ix, int &iy, int &iz) { - int ibin; if (x[0] >= bboxhi[0]) ix = static_cast ((x[0]-bboxhi[0])*bininvx) + nbinx; else if (x[0] >= bboxlo[0]) { @@ -2127,9 +2128,11 @@ int Neighbor::coord2bin(double *x, int &ix, int &iy, int &iz) ix -= mbinxlo; iy -= mbinylo; iz -= mbinzlo; - ibin = iz*mbiny*mbinx + iy*mbinx + ix; - if (0 <= ibin && ibin < mbins) return ibin; - else error->one(FLERR,"Invalid neighor bin"); + return iz*mbiny*mbinx + iy*mbinx + ix; + + //int ibin = iz*mbiny*mbinx + iy*mbinx + ix; + //if (0 <= ibin && ibin < mbins) return ibin; + //else error->one(FLERR,"Invalid neighor bin"); } /* ---------------------------------------------------------------------- @@ -2160,6 +2163,30 @@ int Neighbor::exclusion(int i, int j, int itype, int jtype, return 0; } +/* ---------------------------------------------------------------------- + remove the first group-group exclusion matching group1, group2 +------------------------------------------------------------------------- */ + +void Neighbor::exclusion_group_group_delete(int group1, int group2) +{ + int m, mlast; + for (m = 0; m < nex_group; m++) + if (ex1_group[m] == group1 && ex2_group[m] == group2 ) + break; + + mlast = m; + if (mlast == nex_group) + error->all(FLERR,"Unable to find group-group exclusion"); + + for (m = mlast+1; m < nex_group; m++) { + ex1_group[m-1] = ex1_group[m]; + ex2_group[m-1] = ex2_group[m]; + ex1_bit[m-1] = ex1_bit[m]; + ex2_bit[m-1] = ex2_bit[m]; + } + nex_group--; +} + /* ---------------------------------------------------------------------- return # of bytes of allocated memory ------------------------------------------------------------------------- */ @@ -2196,30 +2223,3 @@ int Neighbor::exclude_setting() return exclude; } - void exclusion_group_group_delete(int, int); // remove a group-group exclusion - -/* ---------------------------------------------------------------------- - remove the first group-group exclusion matching group1, group2 -------------------------------------------------------------------------- */ - -void Neighbor::exclusion_group_group_delete(int group1, int group2) -{ - int m, mlast; - for (m = 0; m < nex_group; m++) - if (ex1_group[m] == group1 && ex2_group[m] == group2 ) - break; - - mlast = m; - if (mlast == nex_group) - error->all(FLERR,"Unable to find group-group exclusion"); - - for (m = mlast+1; m < nex_group; m++) { - ex1_group[m-1] = ex1_group[m]; - ex2_group[m-1] = ex2_group[m]; - ex1_bit[m-1] = ex1_bit[m]; - ex2_bit[m-1] = ex2_bit[m]; - } - nex_group--; - -} - diff --git a/src/neighbor.h b/src/neighbor.h index 4f92609d8b..9496db647b 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -93,7 +93,7 @@ class Neighbor : protected Pointers { void modify_params(int, char**); // modify parameters that control builds bigint memory_usage(); int exclude_setting(); - void exclusion_group_group_delete(int, int); // remove a group-group exclusion + void exclusion_group_group_delete(int, int); // rm a group-group exclusion // USER-DPD package