ICODE-ADC/lammps
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Removing temporary utilities

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This commit is contained in:
Joel Clemmer
2020-12-19 14:11:46 -07:00
parent 4fa48edb81
commit a9c6d6f117
3 changed files with 15 additions and 446 deletions
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48
src/compute_property_local.cpp
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@ -35,7 +35,7 @@ enum{TYPE,RADIUS};
ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
vlocal(nullptr), alocal(nullptr), indices(nullptr), pack_choice(nullptr)
vlocal(NULL), alocal(NULL), indices(NULL), pack_choice(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal compute property/local command");
@ -233,7 +233,7 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
// error check
if (atom->molecular == Atom::TEMPLATE && (kindflag == BOND || kindflag == ANGLE ||
if (atom->molecular == 2 && (kindflag == BOND || kindflag == ANGLE ||
kindflag == DIHEDRAL || kindflag == IMPROPER))
error->all(FLERR,"Compute property/local does not (yet) work "
"with atom_style template");
@ -254,8 +254,8 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Compute property/local requires atom attribute radius");
nmax = 0;
vlocal = nullptr;
alocal = nullptr;
vlocal = NULL;
alocal = NULL;
}
/* ---------------------------------------------------------------------- */
@ -273,7 +273,7 @@ ComputePropertyLocal::~ComputePropertyLocal()
void ComputePropertyLocal::init()
{
if (kindflag == NEIGH || kindflag == PAIR) {
if (force->pair == nullptr)
if (force->pair == NULL)
error->all(FLERR,"No pair style is defined for compute property/local");
if (force->pair->single_enable == 0)
error->all(FLERR,"Pair style does not support compute property/local");
@ -665,16 +665,12 @@ double ComputePropertyLocal::memory_usage()
void ComputePropertyLocal::pack_patom1(int n)
{
int i,j;
int i;
tagint *tag = atom->tag;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
j = indices[m][1];
if(tag[i] < tag[j])
buf[n] = tag[i];
else
buf[n] = tag[j];
buf[n] = tag[i];
n += nvalues;
}
}
@ -683,16 +679,12 @@ void ComputePropertyLocal::pack_patom1(int n)
void ComputePropertyLocal::pack_patom2(int n)
{
int i,j;
int i;
tagint *tag = atom->tag;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
j = indices[m][1];
if(tag[i] > tag[j])
buf[n] = tag[i];
else
buf[n] = tag[j];
i = indices[m][1];
buf[n] = tag[i];
n += nvalues;
}
}
@ -701,17 +693,12 @@ void ComputePropertyLocal::pack_patom2(int n)
void ComputePropertyLocal::pack_ptype1(int n)
{
int i,j;
int i;
int *type = atom->type;
tagint *tag = atom->tag;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
j = indices[m][1];
if(tag[i] < tag[j])
buf[n] = type[i];
else
buf[n] = type[j];
buf[n] = type[i];
n += nvalues;
}
}
@ -720,17 +707,12 @@ void ComputePropertyLocal::pack_ptype1(int n)
void ComputePropertyLocal::pack_ptype2(int n)
{
int i,j;
int i;
int *type = atom->type;
tagint *tag = atom->tag;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
j = indices[m][1];
if(tag[i] > tag[j])
buf[n] = type[i];
else
buf[n] = type[j];
i = indices[m][1];
buf[n] = type[i];
n += nvalues;
}
}