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use consistent names in error messages

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This commit is contained in:
Axel Kohlmeyer
2023-03-09 21:38:13 -05:00
parent 02854c1d5c
commit 2a6515f765
2 changed files with 33 additions and 31 deletions
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27
src/EXTRA-COMPUTE/compute_dipole_tip4p.cpp
View File

@ -33,7 +33,7 @@ enum { MASSCENTER, GEOMCENTER };
ComputeDipoleTIP4P::ComputeDipoleTIP4P(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
{
if ((narg < 3) || (narg > 4)) error->all(FLERR, "Illegal compute dipole command");
if ((narg < 3) || (narg > 4)) error->all(FLERR, "Illegal compute dipole/tip4p command");
scalar_flag = 1;
vector_flag = 1;
@ -51,7 +51,7 @@ ComputeDipoleTIP4P::ComputeDipoleTIP4P(LAMMPS *lmp, int narg, char **arg) : Comp
else if (strcmp(arg[3], "mass") == 0)
usecenter = MASSCENTER;
else
error->all(FLERR, "Illegal compute dipole command");
error->all(FLERR, "Illegal compute dipole/tip4p command");
}
}
@ -66,6 +66,8 @@ ComputeDipoleTIP4P::~ComputeDipoleTIP4P()
void ComputeDipoleTIP4P::init()
{
if (!force->pair) error->all(FLERR, "Pair style must be defined for compute dipole/ti4p");
int itmp;
double *p_qdist = (double *) force->pair->extract("qdist", itmp);
int *p_typeO = (int *) force->pair->extract("typeO", itmp);
@ -73,19 +75,18 @@ void ComputeDipoleTIP4P::init()
int *p_typeA = (int *) force->pair->extract("typeA", itmp);
int *p_typeB = (int *) force->pair->extract("typeB", itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all(FLERR, "Pair style is incompatible with compute {}", style);
error->all(FLERR, "Pair style is incompatible with compute dipole/tip4p");
typeO = *p_typeO;
typeH = *p_typeH;
int typeA = *p_typeA;
int typeB = *p_typeB;
if (force->angle == nullptr || force->bond == nullptr || force->angle->setflag == nullptr ||
force->bond->setflag == nullptr)
error->all(FLERR, "Bond and angle potentials must be defined for compute {}", style);
if (!force->angle || !force->bond || !force->angle->setflag || !force->bond->setflag)
error->all(FLERR, "Bond and angle potentials must be defined for compute dipole/tip4p");
if ((typeA < 1) || (typeA > atom->nangletypes) || (force->angle->setflag[typeA] == 0))
error->all(FLERR, "Bad TIP4P angle type for compute {}", style);
error->all(FLERR, "Bad TIP4P angle type for compute dipole/tip4p");
if ((typeB < 1) || (typeB > atom->nbondtypes) || (force->bond->setflag[typeB] == 0))
error->all(FLERR, "Bad TIP4P bond type for PPPM/TIP4P");
error->all(FLERR, "Bad TIP4P bond type for compute dipole/tip4p");
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
alpha = *p_qdist / (cos(0.5 * theta) * blen);
@ -149,7 +150,7 @@ void ComputeDipoleTIP4P::compute_vector()
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (type[i] == typeO) {
find_M(i,xM);
find_M(i, xM);
xi = xM;
} else {
xi = x[i];
@ -196,14 +197,14 @@ void ComputeDipoleTIP4P::find_M(int i, double *xM)
int iH1 = atom->map(atom->tag[i] + 1);
int iH2 = atom->map(atom->tag[i] + 2);
if ((iH1 == -1) || (iH2 == -1)) error->one(FLERR,"TIP4P hydrogen is missing");
if ((iH1 == -1) || (iH2 == -1)) error->one(FLERR, "TIP4P hydrogen is missing");
if ((atom->type[iH1] != typeH) || (atom->type[iH2] != typeH))
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
error->one(FLERR, "TIP4P hydrogen has incorrect atom type");
// set iH1,iH2 to index of closest image to O
iH1 = domain->closest_image(i,iH1);
iH2 = domain->closest_image(i,iH2);
iH1 = domain->closest_image(i, iH1);
iH2 = domain->closest_image(i, iH2);
double delx1 = x[iH1][0] - x[i][0];
double dely1 = x[iH1][1] - x[i][1];

37
src/EXTRA-COMPUTE/compute_dipole_tip4p_chunk.cpp
View File

@ -45,7 +45,7 @@ ComputeDipoleTIP4PChunk::ComputeDipoleTIP4PChunk(LAMMPS *lmp, int narg, char **a
comall(nullptr), dipole(nullptr), dipoleall(nullptr)
{
if ((narg != 4) && (narg != 5))
error->all(FLERR,"Illegal compute dipole/chunk command");
error->all(FLERR,"Illegal compute dipole/tip4p/chunk command");
array_flag = 1;
size_array_cols = 4;
@ -62,7 +62,7 @@ ComputeDipoleTIP4PChunk::ComputeDipoleTIP4PChunk(LAMMPS *lmp, int narg, char **a
if (narg == 5) {
if (strncmp(arg[4],"geom",4) == 0) usecenter = GEOMCENTER;
else if (strcmp(arg[4],"mass") == 0) usecenter = MASSCENTER;
else error->all(FLERR,"Illegal compute dipole/chunk command");
else error->all(FLERR,"Illegal compute dipole/tip4p/chunk command");
}
ComputeDipoleTIP4PChunk::init();
@ -95,10 +95,12 @@ void ComputeDipoleTIP4PChunk::init()
{
int icompute = modify->find_compute(idchunk);
if (icompute < 0)
error->all(FLERR,"Chunk/atom compute does not exist for compute dipole/chunk");
error->all(FLERR,"Chunk/atom compute does not exist for compute dipole/tip4p/chunk");
cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
if (strcmp(cchunk->style,"chunk/atom") != 0)
error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute");
error->all(FLERR,"Compute dipole/tip4p/chunk does not use chunk/atom compute");
if (!force->pair) error->all(FLERR, "Pair style must be defined for compute dipole/tip4p/chunk");
int itmp;
double *p_qdist = (double *) force->pair->extract("qdist", itmp);
@ -107,19 +109,18 @@ void ComputeDipoleTIP4PChunk::init()
int *p_typeA = (int *) force->pair->extract("typeA", itmp);
int *p_typeB = (int *) force->pair->extract("typeB", itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all(FLERR, "Pair style is incompatible with compute {}", style);
error->all(FLERR, "Pair style is incompatible with compute dipole/tip4p/chunk");
typeO = *p_typeO;
typeH = *p_typeH;
int typeA = *p_typeA;
int typeB = *p_typeB;
if (force->angle == nullptr || force->bond == nullptr || force->angle->setflag == nullptr ||
force->bond->setflag == nullptr)
error->all(FLERR, "Bond and angle potentials must be defined for compute {}", style);
if (!force->angle || !force->bond || !force->angle->setflag || !force->bond->setflag)
error->all(FLERR, "Bond and angle potentials must be defined for compute dipole/tip4p/chunk");
if ((typeA < 1) || (typeA > atom->nangletypes) || (force->angle->setflag[typeA] == 0))
error->all(FLERR, "Bad TIP4P angle type for compute {}", style);
error->all(FLERR, "Bad TIP4P angle type for compute dipole/tip4p/chunk");
if ((typeB < 1) || (typeB > atom->nbondtypes) || (force->bond->setflag[typeB] == 0))
error->all(FLERR, "Bad TIP4P bond type for PPPM/TIP4P");
error->all(FLERR, "Bad TIP4P bond type for compute dipole/tip4p/chunk");
double theta = force->angle->equilibrium_angle(typeA);
double blen = force->bond->equilibrium_distance(typeB);
alpha = *p_qdist / (cos(0.5 * theta) * blen);
@ -309,14 +310,14 @@ void ComputeDipoleTIP4PChunk::allocate()
memory->destroy(dipole);
memory->destroy(dipoleall);
maxchunk = nchunk;
memory->create(massproc,maxchunk,"dipole/chunk:massproc");
memory->create(masstotal,maxchunk,"dipole/chunk:masstotal");
memory->create(chrgproc,maxchunk,"dipole/chunk:chrgproc");
memory->create(chrgtotal,maxchunk,"dipole/chunk:chrgtotal");
memory->create(com,maxchunk,3,"dipole/chunk:com");
memory->create(comall,maxchunk,3,"dipole/chunk:comall");
memory->create(dipole,maxchunk,4,"dipole/chunk:dipole");
memory->create(dipoleall,maxchunk,4,"dipole/chunk:dipoleall");
memory->create(massproc,maxchunk,"dipole/tip4p/chunk:massproc");
memory->create(masstotal,maxchunk,"dipole/tip4p/chunk:masstotal");
memory->create(chrgproc,maxchunk,"dipole/tip4p/chunk:chrgproc");
memory->create(chrgtotal,maxchunk,"dipole/tip4p/chunk:chrgtotal");
memory->create(com,maxchunk,3,"dipole/tip4p/chunk:com");
memory->create(comall,maxchunk,3,"dipole/tip4p/chunk:comall");
memory->create(dipole,maxchunk,4,"dipole/tip4p/chunk:dipole");
memory->create(dipoleall,maxchunk,4,"dipole/tip4p/chunk:dipoleall");
array = dipoleall;
}