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replace string compare with enums, fix memory leak, formatting cleanup

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This commit is contained in:
Axel Kohlmeyer
2017-01-10 12:52:37 -05:00
parent 95706ac846
commit 92d15d4a89
4 changed files with 145 additions and 137 deletions
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125
src/compute_coord_atom.cpp
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@ -36,16 +36,15 @@ using namespace LAMMPS_NS;
ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
cstyle(NULL), id_orientorder(NULL), typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL)
typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL),
id_orientorder(NULL), normv(NULL)
{
if (narg < 5) error->all(FLERR,"Illegal compute coord/atom command");
int n = strlen(arg[3]) + 1;
cstyle = new char[n];
strcpy(cstyle,arg[3]);
if (strcmp(cstyle,"cutoff") == 0) {
cstyle = NONE;
if (strcmp(arg[3],"cutoff") == 0) {
cstyle = CUTOFF;
double cutoff = force->numeric(FLERR,arg[4]);
cutsq = cutoff*cutoff;
@ -68,34 +67,33 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
ncol++;
iarg++;
}
}
} else if (strcmp(cstyle,"orientorder") == 0) {
} else if (strcmp(arg[3],"orientorder") == 0) {
cstyle = ORIENT;
if (narg != 6) error->all(FLERR,"Illegal compute coord/atom command");
if (narg != 6) error->all(FLERR,"Illegal compute coord/atom command");
int n = strlen(arg[4]) + 1;
id_orientorder = new char[n];
strcpy(id_orientorder,arg[4]);
n = strlen(arg[4]) + 1;
id_orientorder = new char[n];
strcpy(id_orientorder,arg[4]);
int iorientorder = modify->find_compute(id_orientorder);
if (iorientorder < 0)
error->all(FLERR,"Could not find compute coord/atom compute ID");
if (strcmp(modify->compute[iorientorder]->style,"orientorder/atom") != 0)
error->all(FLERR,"Compute coord/atom compute ID does not compute orientorder/atom");
int iorientorder = modify->find_compute(id_orientorder);
if (iorientorder < 0)
error->all(FLERR,"Could not find compute coord/atom compute ID");
if (strcmp(modify->compute[iorientorder]->style,"orientorder/atom") != 0)
error->all(FLERR,"Compute coord/atom compute ID does not compute orientorder/atom");
threshold = force->numeric(FLERR,arg[5]);
if (threshold <= -1.0 || threshold >= 1.0)
error->all(FLERR,"Compute coord/atom threshold value must lie between -1 and 1");
threshold = force->numeric(FLERR,arg[5]);
if (threshold <= -1.0 || threshold >= 1.0)
error->all(FLERR,"Compute coord/atom threshold value must lie between -1 and 1");
ncol = 1;
typelo = new int[ncol];
typehi = new int[ncol];
typelo[0] = 1;
typehi[0] = atom->ntypes;
ncol = 1;
typelo = new int[ncol];
typehi = new int[ncol];
typelo[0] = 1;
typehi[0] = atom->ntypes;
} else error->all(FLERR,"Invalid cstyle in compute coord/atom");
} else error->all(FLERR,"Invalid cstyle in compute coord/atom");
peratom_flag = 1;
if (ncol == 1) size_peratom_cols = 0;
@ -112,21 +110,23 @@ ComputeCoordAtom::~ComputeCoordAtom()
delete [] typehi;
memory->destroy(cvec);
memory->destroy(carray);
delete [] id_orientorder;
}
/* ---------------------------------------------------------------------- */
void ComputeCoordAtom::init()
{
if (strcmp(cstyle,"orientorder") == 0) {
if (cstyle == ORIENT) {
int iorientorder = modify->find_compute(id_orientorder);
c_orientorder = (ComputeOrientOrderAtom*)(modify->compute[iorientorder]);
cutsq = c_orientorder->cutsq;
l = c_orientorder->qlcomp;
// communicate real and imaginary 2*l+1 components of the normalized vector
// communicate real and imaginary 2*l+1 components of the normalized vector
comm_forward = 2*(2*l+1);
if (c_orientorder->iqlcomp < 0)
error->all(FLERR,"Compute coord/atom requires components option in compute orientorder/atom be defined");
error->all(FLERR,"Compute coord/atom requires components "
"option in compute orientorder/atom be defined");
}
if (force->pair == NULL)
@ -188,7 +188,7 @@ void ComputeCoordAtom::compute_peratom()
}
}
if (strcmp(cstyle,"orientorder") == 0) {
if (cstyle == ORIENT) {
if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) {
c_orientorder->compute_peratom();
c_orientorder->invoked_flag |= INVOKED_PERATOM;
@ -217,7 +217,7 @@ void ComputeCoordAtom::compute_peratom()
int *type = atom->type;
int *mask = atom->mask;
if (strcmp(cstyle,"cutoff") == 0) {
if (cstyle == CUTOFF) {
if (ncol == 1) {
@ -241,7 +241,7 @@ void ComputeCoordAtom::compute_peratom()
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutsq && jtype >= typelo[0] && jtype <= typehi[0])
n++;
n++;
}
cvec[i] = n;
@ -281,37 +281,36 @@ void ComputeCoordAtom::compute_peratom()
}
}
} else if (strcmp(cstyle,"orientorder") == 0) {
} else if (cstyle == ORIENT) {
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (mask[i] & groupbit) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
n = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutsq) {
double dot_product = 0.0;
for (int m=0; m < 2*(2*l+1); m++) {
dot_product += normv[i][nqlist+m]*normv[j][nqlist+m];
}
if (dot_product > threshold) n++;
}
}
cvec[i] = n;
} else cvec[i] = 0.0;
}
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (mask[i] & groupbit) {
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
n = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutsq) {
double dot_product = 0.0;
for (int m=0; m < 2*(2*l+1); m++) {
dot_product += normv[i][nqlist+m]*normv[j][nqlist+m];
}
if (dot_product > threshold) n++;
}
}
cvec[i] = n;
} else cvec[i] = 0.0;
}
}
}