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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-04-19 23:17:46 +00:00
parent c0a67dcd6f
commit 0f41ccb943
3 changed files with 9 additions and 5 deletions
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2
src/atom_vec_ellipsoid.cpp
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@ -186,7 +186,7 @@ void AtomVecEllipsoid::copy_bonus(int i, int j)
this may create or delete entry in bonus data
------------------------------------------------------------------------- */
void AtomVecEllipsoid::set_bonus(int i,
void AtomVecEllipsoid::set_shape(int i,
double shapex, double shapey, double shapez)
{
if (ellipsoid[i] < 0) {

10
src/atom_vec_ellipsoid.h
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@ -68,12 +68,13 @@ class AtomVecEllipsoid : public AtomVec {
// manipulate Bonus data structure for extra atom info
void grow_bonus();
void copy_bonus(int, int);
void set_bonus(int, double, double, double);
void clear_bonus();
void data_atom_bonus(int, char **);
// unique to AtomVecEllipsoid
void set_shape(int, double, double, double);
private:
double PI;
int *tag,*type,*mask,*image;
@ -83,6 +84,9 @@ class AtomVecEllipsoid : public AtomVec {
int *ellipsoid;
int nlocal_bonus,nghost_bonus,nmax_bonus;
void grow_bonus();
void copy_bonus(int, int);
};
}

2
src/set.cpp
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@ -381,7 +381,7 @@ void Set::set(int keyword)
// set shape
else if (keyword == SHAPE)
avec_ellipsoid->set_bonus(i,0.5*xvalue,0.5*yvalue,0.5*zvalue);
avec_ellipsoid->set_shape(i,0.5*xvalue,0.5*yvalue,0.5*zvalue);
// set rmass via density
// if radius > 0.0, treat as sphere