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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14692 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-02-29 15:36:36 +00:00
parent adbca81654
commit 855e8ec701
4 changed files with 38 additions and 38 deletions
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2
src/compute_reduce.cpp
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@ -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};

2
src/compute_reduce_region.cpp
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@ -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};

70
src/neighbor.cpp
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@ -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<int> ((x[0]-bboxhi[0])*bininvx) + nbinx;
@ -2088,9 +2088,11 @@ int Neighbor::coord2bin(double *x)
} else
iz = static_cast<int> ((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<int> ((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--;
}

2
src/neighbor.h
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@ -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