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@9923 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2013-05-24 22:27:03 +00:00
parent b6ff322129
commit f2d23f681e
2 changed files with 14 additions and 12 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
src/MC/fix_bond_break.cpp
View File

@ -154,7 +154,7 @@ void FixBondBreak::init()
void FixBondBreak::post_integrate()
{
int i,j,k,m,n,i1,i2,n1,n3,type;
double delx,dely,delz,rsq,min,max;
double delx,dely,delz,rsq;
int *slist;
if (update->ntimestep % nevery) return;
@ -248,13 +248,14 @@ void FixBondBreak::post_integrate()
j = atom->map(partner[i]);
if (partner[j] != tag[i]) continue;
// apply probability constraint
// MIN,MAX insures values are added in same order on different procs
// apply probability constraint using RN for atom with smallest ID
if (fraction < 1.0) {
min = MIN(probability[i],probability[j]);
max = MAX(probability[i],probability[j]);
if (0.5*(min+max) >= fraction) continue;
if (tag[i] < tag[j]) {
if (probability[i] >= fraction) continue;
} else {
if (probability[j] >= fraction) continue;
}
}
// delete bond from atom I if I stores it

13
src/MC/fix_bond_create.cpp
View File

@ -268,7 +268,7 @@ void FixBondCreate::setup(int vflag)
void FixBondCreate::post_integrate()
{
int i,j,m,ii,jj,inum,jnum,itype,jtype,n1,n3,possible;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq,min,max;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *ilist,*jlist,*numneigh,**firstneigh,*slist;
if (update->ntimestep % nevery) return;
@ -397,13 +397,14 @@ void FixBondCreate::post_integrate()
j = atom->map(partner[i]);
if (partner[j] != tag[i]) continue;
// apply probability constraint
// MIN,MAX insures values are added in same order on different procs
// apply probability constraint using RN for atom with smallest ID
if (fraction < 1.0) {
min = MIN(probability[i],probability[j]);
max = MAX(probability[i],probability[j]);
if (0.5*(min+max) >= fraction) continue;
if (tag[i] < tag[j]) {
if (probability[i] >= fraction) continue;
} else {
if (probability[j] >= fraction) continue;
}
}
// if newton_bond is set, only store with I or J