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simplified neighbor list copying to avoid possible same-timestep re-build issues

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This commit is contained in:
Steve Plimpton
2017-01-19 17:01:15 -07:00
parent 3af4b3c28c
commit 9a299875da
21 changed files with 222 additions and 233 deletions
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24
src/compute_orientorder_atom.cpp
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@ -73,7 +73,8 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"nnn") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (strcmp(arg[iarg+1],"NULL") == 0) {
nnn = 0;
} else {
@ -91,7 +92,8 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
memory->destroy(qlist);
memory->create(qlist,nqlist,"orientorder/atom:qlist");
iarg += 2;
if (iarg+nqlist > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+nqlist > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
qmax = 0;
for (int iw = 0; iw < nqlist; iw++) {
qlist[iw] = force->numeric(FLERR,arg[iarg+iw]);
@ -157,11 +159,12 @@ ComputeOrientOrderAtom::~ComputeOrientOrderAtom()
void ComputeOrientOrderAtom::init()
{
if (force->pair == NULL)
error->all(FLERR,"Compute orientorder/atom requires a pair style be defined");
error->all(FLERR,"Compute orientorder/atom requires a "
"pair style be defined");
if (cutsq == 0.0) cutsq = force->pair->cutforce * force->pair->cutforce;
else if (sqrt(cutsq) > force->pair->cutforce)
error->all(FLERR,
"Compute orientorder/atom cutoff is longer than pairwise cutoff");
error->all(FLERR,"Compute orientorder/atom cutoff is "
"longer than pairwise cutoff");
memory->create(qnm_r,qmax,2*qmax+1,"orientorder/atom:qnm_r");
memory->create(qnm_i,qmax,2*qmax+1,"orientorder/atom:qnm_i");
@ -488,7 +491,8 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
calculate scalar distance
------------------------------------------------------------------------- */
double ComputeOrientOrderAtom::dist(const double r[]) {
double ComputeOrientOrderAtom::dist(const double r[])
{
return sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
}
@ -497,8 +501,8 @@ double ComputeOrientOrderAtom::dist(const double r[]) {
Y_l^m (theta, phi) = prefactor(l, m, cos(theta)) * exp(i*m*phi)
------------------------------------------------------------------------- */
double ComputeOrientOrderAtom::
polar_prefactor(int l, int m, double costheta) {
double ComputeOrientOrderAtom::polar_prefactor(int l, int m, double costheta)
{
const int mabs = abs(m);
double prefactor = 1.0;
@ -517,8 +521,8 @@ polar_prefactor(int l, int m, double costheta) {
associated legendre polynomial
------------------------------------------------------------------------- */
double ComputeOrientOrderAtom::
associated_legendre(int l, int m, double x) {
double ComputeOrientOrderAtom::associated_legendre(int l, int m, double x)
{
if (l < m) return 0.0;
double p(1.0), pm1(0.0), pm2(0.0);