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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9346 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-01-31 16:31:03 +00:00
parent 21590469d0
commit 0c6b84987c
55 changed files with 498 additions and 170 deletions
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19
src/atom_vec_tri.cpp
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@ -33,8 +33,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
AtomVecTri::AtomVecTri(LAMMPS *lmp, int narg, char **arg) :
AtomVec(lmp, narg, arg)
AtomVecTri::AtomVecTri(LAMMPS *lmp) : AtomVec(lmp)
{
molecular = 0;
@ -117,6 +116,7 @@ void AtomVecTri::grow_reset()
x = atom->x; v = atom->v; f = atom->f;
molecule = atom->molecule; rmass = atom->rmass;
angmom = atom->angmom; torque = atom->torque;
tri = atom->tri;
}
/* ----------------------------------------------------------------------
@ -157,16 +157,16 @@ void AtomVecTri::copy(int i, int j, int delflag)
angmom[j][1] = angmom[i][1];
angmom[j][2] = angmom[i][2];
// if delflag and atom J has bonus data, then delete it
// if deleting atom J via delflag and J has bonus data, then delete it
if (delflag && tri[j] >= 0) {
copy_bonus(nlocal_bonus-1,tri[j]);
nlocal_bonus--;
}
// if atom I has bonus data and not deleting I, repoint I's bonus to J
// if atom I has bonus data, reset I's bonus.ilocal to loc J
if (tri[i] >= 0 && i != j) bonus[tri[i]].ilocal = j;
if (tri[i] >= 0) bonus[tri[i]].ilocal = j;
tri[j] = tri[i];
if (atom->nextra_grow)
@ -1320,7 +1320,7 @@ void AtomVecTri::create_atom(int itype, double *coord)
}
/* ----------------------------------------------------------------------
unpack one tri from Atoms section of data file
unpack one line from Atoms section of data file
initialize other atom quantities
------------------------------------------------------------------------- */
@ -1387,7 +1387,7 @@ int AtomVecTri::data_atom_hybrid(int nlocal, char **values)
}
/* ----------------------------------------------------------------------
unpack one tri from Tris section of data file
unpack one line from Tris section of data file
------------------------------------------------------------------------- */
void AtomVecTri::data_atom_bonus(int m, char **values)
@ -1511,7 +1511,7 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
}
/* ----------------------------------------------------------------------
unpack one tri from Velocities section of data file
unpack one line from Velocities section of data file
------------------------------------------------------------------------- */
void AtomVecTri::data_vel(int m, char **values)
@ -1555,7 +1555,8 @@ bigint AtomVecTri::memory_usage()
if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);
if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax*comm->nthreads,3);
if (atom->memcheck("torque")) bytes +=
memory->usage(torque,nmax*comm->nthreads,3);
if (atom->memcheck("tri")) bytes += memory->usage(tri,nmax);
bytes += nmax_bonus*sizeof(Bonus);