ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

31
src/compute_coord_atom.cpp
View File

@ -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;
@ -68,14 +67,13 @@ 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");
n = strlen(arg[4]) + 1;
int n = strlen(arg[4]) + 1;
id_orientorder = new char[n];
strcpy(id_orientorder,arg[4]);
@ -112,13 +110,14 @@ 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;
@ -126,7 +125,8 @@ void ComputeCoordAtom::init()
// 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) {
@ -281,7 +281,7 @@ void ComputeCoordAtom::compute_peratom()
}
}
} else if (strcmp(cstyle,"orientorder") == 0) {
} else if (cstyle == ORIENT) {
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
@ -296,7 +296,6 @@ void ComputeCoordAtom::compute_peratom()
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];

5
src/compute_coord_atom.h
View File

@ -34,6 +34,7 @@ class ComputeCoordAtom : public Compute {
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
double memory_usage();
enum {NONE,CUTOFF,ORIENT};
private:
int nmax,ncol;
@ -45,10 +46,10 @@ class ComputeCoordAtom : public Compute {
double **carray;
class ComputeOrientOrderAtom *c_orientorder;
char *cstyle,*id_orientorder;
char *id_orientorder;
double threshold;
double **normv;
int nqlist,l;
int cstyle,nqlist,l;
};
}

28
src/compute_orientorder_atom.cpp
View File

@ -46,7 +46,8 @@ using namespace std;
ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
distsq(NULL), nearest(NULL), rlist(NULL), qlist(NULL), qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
qlist(NULL), distsq(NULL), nearest(NULL), rlist(NULL),
qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
{
if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command");
@ -73,18 +74,20 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
while (iarg < narg) {
if (strcmp(arg[iarg],"nnn") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
if (strcmp(arg[iarg+1],"NULL") == 0)
if (strcmp(arg[iarg+1],"NULL") == 0) {
nnn = 0;
else {
} else {
nnn = force->numeric(FLERR,arg[iarg+1]);
if (nnn <= 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
}
iarg += 2;
} else if (strcmp(arg[iarg],"degrees") == 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");
nqlist = force->numeric(FLERR,arg[iarg+1]);
if (nqlist <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
if (nqlist <= 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
memory->destroy(qlist);
memory->create(qlist,nqlist,"orientorder/atom:qlist");
iarg += 2;
@ -99,22 +102,27 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
iarg += nqlist;
if (strcmp(arg[iarg],"components") == 0) {
qlcompflag = 1;
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
qlcomp = force->numeric(FLERR,arg[iarg+1]);
if (qlcomp <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
if (qlcomp <= 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
iqlcomp = -1;
for (int iw = 0; iw < nqlist; iw++)
if (qlcomp == qlist[iw]) {
iqlcomp = iw;
break;
}
if (iqlcomp < 0) error->all(FLERR,"Illegal compute orientorder/atom command");
if (iqlcomp < 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
iarg += 2;
}
} else if (strcmp(arg[iarg],"cutoff") == 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");
double cutoff = force->numeric(FLERR,arg[iarg+1]);
if (cutoff <= 0.0) error->all(FLERR,"Illegal compute orientorder/atom command");
if (cutoff <= 0.0)
error->all(FLERR,"Illegal compute orientorder/atom command");
cutsq = cutoff*cutoff;
iarg += 2;
} else error->all(FLERR,"Illegal compute orientorder/atom command");