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@12996 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-01-28 15:55:56 +00:00
parent 3eb045688b
commit 86daf16069
23 changed files with 149 additions and 54 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/compute_msd.cpp
View File

@ -33,6 +33,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
vector_flag = 1;
size_vector = 4;
extvector = 0;
create_attribute = 1;
// optional args
@ -206,3 +207,16 @@ void ComputeMSD::compute_vector()
vector[3] /= nmsd;
}
}
/* ----------------------------------------------------------------------
initialize one atom's storage values, called when atom is created
------------------------------------------------------------------------- */
void ComputeMSD::set_arrays(int i)
{
double **xoriginal = fix->astore;
double **x = atom->x;
xoriginal[i][0] = x[i][0];
xoriginal[i][1] = x[i][1];
xoriginal[i][2] = x[i][2];
}