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Merge branch 'master' into collected-small-changes

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# Conflicts:
#	src/fix_property_atom.cpp
This commit is contained in:
Axel Kohlmeyer
2021-08-26 21:14:23 -04:00
parent 0d8c58db02 a587f67423
commit 42a3a7d10f
2 changed files with 114 additions and 114 deletions
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226
src/fix_property_atom.cpp
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@ -31,7 +31,7 @@ enum{MOLECULE,CHARGE,RMASS,IVEC,DVEC,IARRAY,DARRAY};
FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
nvalue(0), style(nullptr), index(nullptr), astyle(nullptr)
nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
{
if (narg < 4) error->all(FLERR,"Illegal fix property/atom command");
@ -40,7 +40,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
nvalue = narg-iarg;
style = new int[nvalue];
styles = new int[nvalue];
cols = new int[nvalue];
index = new int[nvalue];
@ -58,7 +58,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
"already has molecule attribute");
if (molecule_flag)
error->all(FLERR,"Fix property/atom cannot specify mol twice");
style[nvalue] = MOLECULE;
styles[nvalue] = MOLECULE;
cols[nvalue] = 0;
atom->molecule_flag = molecule_flag = 1;
values_peratom++;
@ -69,7 +69,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix property/atom q when atom_style already has charge attribute");
if (q_flag)
error->all(FLERR,"Fix property/atom cannot specify q twice");
style[nvalue] = CHARGE;
styles[nvalue] = CHARGE;
cols[nvalue] = 0;
atom->q_flag = q_flag = 1;
values_peratom++;
@ -80,7 +80,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix property/atom rmass when atom_style already has rmass attribute");
if (rmass_flag)
error->all(FLERR,"Fix property/atom cannot specify rmass twice");
style[nvalue] = RMASS;
styles[nvalue] = RMASS;
cols[nvalue] = 0;
atom->rmass_flag = rmass_flag = 1;
values_peratom++;
@ -90,7 +90,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
// custom atom vector
} else if (utils::strmatch(arg[iarg],"^i_")) {
style[nvalue] = IVEC;
styles[nvalue] = IVEC;
int flag,ncols;
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
if (index[nvalue] >= 0)
@ -102,7 +102,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
iarg++;
} else if (utils::strmatch(arg[iarg],"^d_")) {
style[nvalue] = DVEC;
styles[nvalue] = DVEC;
int flag,ncols;
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
if (index[nvalue] >= 0)
@ -129,10 +129,10 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (arg[iarg][0] == 'i') {
which = 0;
style[nvalue] = IARRAY;
styles[nvalue] = IARRAY;
} else {
which = 1;
style[nvalue] = DARRAY;
styles[nvalue] = DARRAY;
}
index[nvalue] = atom->add_custom(&arg[iarg][3],which,ncols);
cols[nvalue] = ncols;
@ -165,9 +165,9 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (border == 0) {
int flag = 0;
for (int i = 0; i < nvalue; i++)
if (style[i] == MOLECULE
|| style[i] == CHARGE
|| style[i] == RMASS) flag = 1;
if (styles[i] == MOLECULE
|| styles[i] == CHARGE
|| styles[i] == RMASS) flag = 1;
if (flag && comm->me == 0)
error->warning(FLERR,"Fix property/atom mol or charge or rmass "
"w/out ghost communication");
@ -201,30 +201,30 @@ FixPropertyAtom::~FixPropertyAtom()
// set ptrs to a null pointer, so they no longer exist for Atom class
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) {
if (styles[nv] == MOLECULE) {
atom->molecule_flag = 0;
memory->destroy(atom->molecule);
atom->molecule = nullptr;
} else if (style[nv] == CHARGE) {
} else if (styles[nv] == CHARGE) {
atom->q_flag = 0;
memory->destroy(atom->q);
atom->q = nullptr;
} else if (style[nv] == RMASS) {
} else if (styles[nv] == RMASS) {
atom->rmass_flag = 0;
memory->destroy(atom->rmass);
atom->rmass = nullptr;
} else if (style[nv] == IVEC) {
} else if (styles[nv] == IVEC) {
atom->remove_custom(index[nv],0,cols[nv]);
} else if (style[nv] == DVEC) {
} else if (styles[nv] == DVEC) {
atom->remove_custom(index[nv],1,cols[nv]);
} else if (style[nv] == IARRAY) {
} else if (styles[nv] == IARRAY) {
atom->remove_custom(index[nv],0,cols[nv]);
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
atom->remove_custom(index[nv],1,cols[nv]);
}
}
delete [] style;
delete [] styles;
delete [] cols;
delete [] index;
delete [] astyle;
@ -291,21 +291,21 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint
if ((m = atom->map(itag)) >= 0) {
for (j = 0; j < nvalue; j++) {
if (style[j] == MOLECULE) {
if (styles[j] == MOLECULE) {
atom->molecule[m] = values.next_tagint();
} else if (style[j] == CHARGE) {
} else if (styles[j] == CHARGE) {
atom->q[m] = values.next_double();
} else if (style[j] == RMASS) {
} else if (styles[j] == RMASS) {
atom->rmass[m] = values.next_double();
} else if (style[j] == IVEC) {
} else if (styles[j] == IVEC) {
atom->ivector[index[j]][m] = values.next_int();
} else if (style[j] == DVEC) {
} else if (styles[j] == DVEC) {
atom->dvector[index[j]][m] = values.next_double();
} else if (style[j] == IARRAY) {
} else if (styles[j] == IARRAY) {
ncol = cols[j];
for (k = 0; k < ncol; k++)
atom->iarray[index[j]][m][k] = values.next_int();
} else if (style[j] == DARRAY) {
} else if (styles[j] == DARRAY) {
ncol = cols[j];
for (k = 0; k < ncol; k++)
atom->darray[index[j]][m][k] = values.next_double();
@ -365,34 +365,34 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
int icol = 1;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) {
if (styles[nv] == MOLECULE) {
tagint *molecule = atom->molecule;
for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(molecule[i]).d;
icol++;
} else if (style[nv] == CHARGE) {
} else if (styles[nv] == CHARGE) {
double *q = atom->q;
for (i = 0; i < nlocal; i++) buf[i][icol] = q[i];
icol++;
} else if (style[nv] == RMASS) {
} else if (styles[nv] == RMASS) {
double *rmass = atom->rmass;
for (i = 0; i < nlocal; i++) buf[i][icol] = rmass[i];
icol++;
} else if (style[nv] == IVEC) {
} else if (styles[nv] == IVEC) {
int *ivec = atom->ivector[index[nv]];
for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(ivec[i]).d;
icol++;
} else if (style[nv] == DVEC) {
} else if (styles[nv] == DVEC) {
double *dvec = atom->dvector[index[nv]];
for (i = 0; i < nlocal; i++) buf[i][icol] = dvec[i];
icol++;
} else if (style[nv] == IARRAY) {
} else if (styles[nv] == IARRAY) {
int **iarray = atom->iarray[index[nv]];
ncol = cols[nv];
for (i = 0; i < nlocal; i++)
for (k = 0; k < ncol; k++)
buf[i][icol+k] = ubuf(iarray[i][k]).d;
icol += ncol;
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
double **darray = atom->darray[index[nv]];
ncol = cols[nv];
for (i = 0; i < nlocal; i++)
@ -412,19 +412,19 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp)
{
if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
if (nvalue == 1 && styles[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
else if (nvalue == 1 && styles[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
else {
fprintf(fp,"\n%s #",id);
// write column hint as comment
for (int i = 0; i < nvalue; ++i) {
if (style[i] == MOLECULE) fputs(" mol",fp);
else if (style[i] == CHARGE) fputs(" q",fp);
else if (style[i] == RMASS) fputs(" rmass",fp);
else if (style[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]);
else if (style[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]);
else if (style[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]);
else if (style[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]);
if (styles[i] == MOLECULE) fputs(" mol",fp);
else if (styles[i] == CHARGE) fputs(" q",fp);
else if (styles[i] == RMASS) fputs(" rmass",fp);
else if (styles[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]);
else if (styles[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]);
else if (styles[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]);
else if (styles[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]);
}
fputs("\n\n",fp);
}
@ -446,22 +446,22 @@ void FixPropertyAtom::write_data_section(int /*mth*/, FILE *fp,
fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
icol = 1;
for (nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE)
if (styles[nv] == MOLECULE)
fprintf(fp," " TAGINT_FORMAT,(tagint) ubuf(buf[i][icol++]).i);
else if (style[nv] == CHARGE)
else if (styles[nv] == CHARGE)
fprintf(fp," %g",buf[i][icol++]);
else if (style[nv] == RMASS)
else if (styles[nv] == RMASS)
fprintf(fp," %g",buf[i][icol++]);
else if (style[nv] == IVEC)
else if (styles[nv] == IVEC)
fprintf(fp," %d",(int) ubuf(buf[i][icol++]).i);
else if (style[nv] == DVEC)
else if (styles[nv] == DVEC)
fprintf(fp," %g",buf[i][icol++]);
else if (style[nv] == IARRAY) {
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
fprintf(fp," %d",(int) ubuf(buf[i][icol+k]).i);
icol += ncol;
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
fprintf(fp," %g",buf[i][icol+k]);
@ -480,13 +480,13 @@ double FixPropertyAtom::memory_usage()
{
double bytes = 0.0;
for (int m = 0; m < nvalue; m++) {
if (style[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
else if (style[m] == CHARGE) bytes = atom->nmax * sizeof(double);
else if (style[m] == RMASS) bytes = atom->nmax * sizeof(double);
else if (style[m] == IVEC) bytes = atom->nmax * sizeof(int);
else if (style[m] == DVEC) bytes = atom->nmax * sizeof(double);
else if (style[m] == IARRAY) bytes = (size_t) atom->nmax * cols[m] * sizeof(int);
else if (style[m] == DARRAY) bytes = (size_t) atom->nmax * cols[m] * sizeof(double);
if (styles[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
else if (styles[m] == CHARGE) bytes = atom->nmax * sizeof(double);
else if (styles[m] == RMASS) bytes = atom->nmax * sizeof(double);
else if (styles[m] == IVEC) bytes = atom->nmax * sizeof(int);
else if (styles[m] == DVEC) bytes = atom->nmax * sizeof(double);
else if (styles[m] == IARRAY) bytes = (size_t) atom->nmax * cols[m] * sizeof(int);
else if (styles[m] == DARRAY) bytes = (size_t) atom->nmax * cols[m] * sizeof(double);
}
return bytes;
}
@ -501,31 +501,31 @@ double FixPropertyAtom::memory_usage()
void FixPropertyAtom::grow_arrays(int nmax)
{
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) {
if (styles[nv] == MOLECULE) {
memory->grow(atom->molecule,nmax,"atom:molecule");
size_t nbytes = (nmax-nmax_old) * sizeof(tagint);
memset(&atom->molecule[nmax_old],0,nbytes);
} else if (style[nv] == CHARGE) {
} else if (styles[nv] == CHARGE) {
memory->grow(atom->q,nmax,"atom:q");
size_t nbytes = (nmax-nmax_old) * sizeof(double);
memset(&atom->q[nmax_old],0,nbytes);
} else if (style[nv] == RMASS) {
} else if (styles[nv] == RMASS) {
memory->grow(atom->rmass,nmax,"atom:rmass");
size_t nbytes = (nmax-nmax_old) * sizeof(double);
memset(&atom->rmass[nmax_old],0,nbytes);
} else if (style[nv] == IVEC) {
} else if (styles[nv] == IVEC) {
memory->grow(atom->ivector[index[nv]],nmax,"atom:ivector");
size_t nbytes = (nmax-nmax_old) * sizeof(int);
memset(&atom->ivector[index[nv]][nmax_old],0,nbytes);
} else if (style[nv] == DVEC) {
} else if (styles[nv] == DVEC) {
memory->grow(atom->dvector[index[nv]],nmax,"atom:dvector");
size_t nbytes = (nmax-nmax_old) * sizeof(double);
memset(&atom->dvector[index[nv]][nmax_old],0,nbytes);
} else if (style[nv] == IARRAY) {
} else if (styles[nv] == IARRAY) {
memory->grow(atom->iarray[index[nv]],nmax,cols[nv],"atom:iarray");
size_t nbytes = (size_t) (nmax-nmax_old) * cols[nv] * sizeof(int);
if (nbytes) memset(&atom->iarray[index[nv]][nmax_old][0],0,nbytes);
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
memory->grow(atom->darray[index[nv]],nmax,cols[nv],"atom:darray");
size_t nbytes = (size_t) (nmax-nmax_old) * cols[nv] * sizeof(double);
if (nbytes) memset(&atom->darray[index[nv]][nmax_old][0],0,nbytes);
@ -544,21 +544,21 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
int k,ncol;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE)
if (styles[nv] == MOLECULE)
atom->molecule[j] = atom->molecule[i];
else if (style[nv] == CHARGE)
else if (styles[nv] == CHARGE)
atom->q[j] = atom->q[i];
else if (style[nv] == RMASS)
else if (styles[nv] == RMASS)
atom->rmass[j] = atom->rmass[i];
else if (style[nv] == IVEC)
else if (styles[nv] == IVEC)
atom->ivector[index[nv]][j] = atom->ivector[index[nv]][i];
else if (style[nv] == DVEC)
else if (styles[nv] == DVEC)
atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
else if (style[nv] == IARRAY) {
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
@ -576,37 +576,37 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) {
if (styles[nv] == MOLECULE) {
tagint *molecule = atom->molecule;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = ubuf(molecule[j]).d;
}
} else if (style[nv] == CHARGE) {
} else if (styles[nv] == CHARGE) {
double *q = atom->q;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = q[j];
}
} else if (style[nv] == RMASS) {
} else if (styles[nv] == RMASS) {
double *rmass = atom->rmass;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = rmass[j];
}
} else if (style[nv] == IVEC) {
} else if (styles[nv] == IVEC) {
int *ivector = atom->ivector[index[nv]];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = ubuf(ivector[j]).d;
}
} else if (style[nv] == DVEC) {
} else if (styles[nv] == DVEC) {
double *dvector = atom->dvector[index[nv]];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = dvector[j];
}
} else if (style[nv] == IARRAY) {
} else if (styles[nv] == IARRAY) {
int **iarray = atom->iarray[index[nv]];
ncol = cols[nv];
for (i = 0; i < n; i++) {
@ -614,7 +614,7 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(iarray[j][k]).d;
}
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
double **darray = atom->darray[index[nv]];
ncol = cols[nv];
for (i = 0; i < n; i++) {
@ -638,39 +638,39 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) {
if (styles[nv] == MOLECULE) {
tagint *molecule = atom->molecule;
last = first + n;
for (i = first; i < last; i++)
molecule[i] = (tagint) ubuf(buf[m++]).i;
} else if (style[nv] == CHARGE) {
} else if (styles[nv] == CHARGE) {
double *q = atom->q;
last = first + n;
for (i = first; i < last; i++)
q[i] = buf[m++];
} else if (style[nv] == RMASS) {
} else if (styles[nv] == RMASS) {
double *rmass = atom->rmass;
last = first + n;
for (i = first; i < last; i++)
rmass[i] = buf[m++];
} else if (style[nv] == IVEC) {
} else if (styles[nv] == IVEC) {
int *ivector = atom->ivector[index[nv]];
last = first + n;
for (i = first; i < last; i++)
ivector[i] = (int) ubuf(buf[m++]).i;
} else if (style[nv] == DVEC) {
} else if (styles[nv] == DVEC) {
double *dvector = atom->dvector[index[nv]];
last = first + n;
for (i = first; i < last; i++)
dvector[i] = buf[m++];
} else if (style[nv] == IARRAY) {
} else if (styles[nv] == IARRAY) {
int **iarray = atom->iarray[index[nv]];
ncol = cols[nv];
last = first + n;
for (i = first; i < last; i++)
for (k = 0; k < ncol; k++)
iarray[i][k] = (int) ubuf(buf[m++]).i;
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
double **darray = atom->darray[index[nv]];
ncol = cols[nv];
last = first + n;
@ -693,16 +693,16 @@ int FixPropertyAtom::pack_exchange(int i, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
else if (style[nv] == CHARGE) buf[m++] = atom->q[i];
else if (style[nv] == RMASS) buf[m++] = atom->rmass[i];
else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
else if (style[nv] == IARRAY) {
if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
else if (styles[nv] == CHARGE) buf[m++] = atom->q[i];
else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i];
else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = atom->darray[index[nv]][i][k];
@ -722,21 +722,21 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE)
if (styles[nv] == MOLECULE)
atom->molecule[nlocal] = (tagint) ubuf(buf[m++]).i;
else if (style[nv] == CHARGE)
else if (styles[nv] == CHARGE)
atom->q[nlocal] = buf[m++];
else if (style[nv] == RMASS)
else if (styles[nv] == RMASS)
atom->rmass[nlocal] = buf[m++];
else if (style[nv] == IVEC)
else if (styles[nv] == IVEC)
atom->ivector[index[nv]][nlocal] = (int) ubuf(buf[m++]).i;
else if (style[nv] == DVEC)
else if (styles[nv] == DVEC)
atom->dvector[index[nv]][nlocal] = buf[m++];
else if (style[nv] == IARRAY) {
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][nlocal][k] = buf[m++];
@ -760,16 +760,16 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
int m = 1;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
else if (style[nv] == CHARGE) buf[m++] = atom->q[i];
else if (style[nv] == RMASS) buf[m++] = atom->rmass[i];
else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
else if (style[nv] == IARRAY) {
if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
else if (styles[nv] == CHARGE) buf[m++] = atom->q[i];
else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i];
else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = atom->darray[index[nv]][i][k];
@ -796,21 +796,21 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
m++;
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE)
if (styles[nv] == MOLECULE)
atom->molecule[nlocal] = (tagint) ubuf(extra[nlocal][m++]).i;
else if (style[nv] == CHARGE)
else if (styles[nv] == CHARGE)
atom->q[nlocal] = extra[nlocal][m++];
else if (style[nv] == RMASS)
else if (styles[nv] == RMASS)
atom->rmass[nlocal] = extra[nlocal][m++];
else if (style[nv] == IVEC)
else if (styles[nv] == IVEC)
atom->ivector[index[nv]][nlocal] = (int) ubuf(extra[nlocal][m++]).i;
else if (style[nv] == DVEC)
else if (styles[nv] == DVEC)
atom->dvector[index[nv]][nlocal] = extra[nlocal][m++];
else if (style[nv] == IARRAY) {
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][nlocal][k] = (int) ubuf(extra[nlocal][m++]).i;
} else if (style[nv] == DARRAY) {
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][nlocal][k] = extra[nlocal][m++];

2
src/fix_property_atom.h
View File

@ -53,7 +53,7 @@ class FixPropertyAtom : public Fix {
protected:
int nvalue, border;
int molecule_flag, q_flag, rmass_flag; // flags for specific fields
int *style; // style of each value, see enum
int *styles; // style of each value, see enum
int *index; // indices into atom custom data structs
int *cols; // columns per value, for arrays
char *astyle; // atom style at instantiation