ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4172 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2010-05-21 15:23:59 +00:00
parent 468afb93aa
commit cd5a34021d
7 changed files with 125 additions and 60 deletions
Download Patch File Download Diff File Expand all files Collapse all files

37
src/neighbor.cpp
View File

@ -1443,43 +1443,6 @@ void Neighbor::modify_params(int narg, char **arg)
}
}
/* ----------------------------------------------------------------------
determine if atom j is in special list of atom i
if it is not, return 0
if it is and special flag is 0 (both coeffs are 0.0), return -1
if it is and special flag is 1 (both coeffs are 1.0), return 0
if it is and special flag is 2 (otherwise), return 1,2,3
for which neighbor it is (and which coeff it maps to)
------------------------------------------------------------------------- */
int Neighbor::find_special(int i, int j)
{
int *list = atom->special[i];
int n1 = atom->nspecial[i][0];
int n2 = atom->nspecial[i][1];
int n3 = atom->nspecial[i][2];
int tag = atom->tag[j];
for (int i = 0; i < n3; i++) {
if (list[i] == tag) {
if (i < n1) {
if (special_flag[1] == 0) return -1;
else if (special_flag[1] == 1) return 0;
else return 1;
} else if (i < n2) {
if (special_flag[2] == 0) return -1;
else if (special_flag[2] == 1) return 0;
else return 2;
} else {
if (special_flag[3] == 0) return -1;
else if (special_flag[3] == 1) return 0;
else return 3;
}
}
}
return 0;
}
/* ----------------------------------------------------------------------
bin owned and ghost atoms
------------------------------------------------------------------------- */