reduce compiler warnings by avoiding to redeclare variables so they shadow others

This commit is contained in:
Axel Kohlmeyer
2021-04-23 15:35:45 -04:00
parent 5a12baeef9
commit 8541b0da3e
18 changed files with 60 additions and 76 deletions

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@ -183,16 +183,16 @@ void AngleHybrid::allocate()
void AngleHybrid::settings(int narg, char **arg) void AngleHybrid::settings(int narg, char **arg)
{ {
int i,m,istyle; int i, m,istyle;
if (narg < 1) error->all(FLERR,"Illegal angle_style command"); if (narg < 1) error->all(FLERR,"Illegal angle_style command");
// delete old lists, since cannot just change settings // delete old lists, since cannot just change settings
if (nstyles) { if (nstyles) {
for (int i = 0; i < nstyles; i++) delete styles[i]; for (i = 0; i < nstyles; i++) delete styles[i];
delete [] styles; delete [] styles;
for (int i = 0; i < nstyles; i++) delete [] keywords[i]; for (i = 0; i < nstyles; i++) delete [] keywords[i];
delete [] keywords; delete [] keywords;
} }
@ -201,7 +201,7 @@ void AngleHybrid::settings(int narg, char **arg)
memory->destroy(map); memory->destroy(map);
delete [] nanglelist; delete [] nanglelist;
delete [] maxangle; delete [] maxangle;
for (int i = 0; i < nstyles; i++) for (i = 0; i < nstyles; i++)
memory->destroy(anglelist[i]); memory->destroy(anglelist[i]);
delete [] anglelist; delete [] anglelist;
} }

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@ -98,7 +98,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
// call process_args() with set of args that are not atom style names // call process_args() with set of args that are not atom style names
// use known_style() to determine which args these are // use known_style() to determine which args these are
int i,jarg,dummy; int i,k,jarg,dummy;
int iarg = 0; int iarg = 0;
nstyles = 0; nstyles = 0;
@ -123,7 +123,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
molecular = Atom::ATOMIC; molecular = Atom::ATOMIC;
maxexchange = 0; maxexchange = 0;
for (int k = 0; k < nstyles; k++) { for (k = 0; k < nstyles; k++) {
if ((styles[k]->molecular == Atom::MOLECULAR && molecular == Atom::TEMPLATE) || if ((styles[k]->molecular == Atom::MOLECULAR && molecular == Atom::TEMPLATE) ||
(styles[k]->molecular == Atom::TEMPLATE && molecular == Atom::MOLECULAR)) (styles[k]->molecular == Atom::TEMPLATE && molecular == Atom::MOLECULAR))
error->all(FLERR, error->all(FLERR,
@ -147,7 +147,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
int mass_pertype = 0; int mass_pertype = 0;
int mass_peratom = 0; int mass_peratom = 0;
for (int k = 0; k < nstyles; k++) { for (k = 0; k < nstyles; k++) {
if (styles[k]->mass_type == 0) mass_peratom = 1; if (styles[k]->mass_type == 0) mass_peratom = 1;
if (styles[k]->mass_type == 1) mass_pertype = 1; if (styles[k]->mass_type == 1) mass_pertype = 1;
} }
@ -159,14 +159,14 @@ void AtomVecHybrid::process_args(int narg, char **arg)
// free allstyles created by build_styles() // free allstyles created by build_styles()
for (int i = 0; i < nallstyles; i++) delete [] allstyles[i]; for (i = 0; i < nallstyles; i++) delete [] allstyles[i];
delete [] allstyles; delete [] allstyles;
// set field strings from all substyles // set field strings from all substyles
fieldstrings = new FieldStrings[nstyles]; fieldstrings = new FieldStrings[nstyles];
for (int k = 0; k < nstyles; k++) { for (k = 0; k < nstyles; k++) {
fieldstrings[k].fstr = new char*[NFIELDSTRINGS]; fieldstrings[k].fstr = new char*[NFIELDSTRINGS];
fieldstrings[k].fstr[0] = styles[k]->fields_grow; fieldstrings[k].fstr[0] = styles[k]->fields_grow;
fieldstrings[k].fstr[1] = styles[k]->fields_copy; fieldstrings[k].fstr[1] = styles[k]->fields_copy;
@ -226,7 +226,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
// sum two sizes over contributions from each substyle with bonus data. // sum two sizes over contributions from each substyle with bonus data.
nstyles_bonus = 0; nstyles_bonus = 0;
for (int k = 0; k < nstyles; k++) for (k = 0; k < nstyles; k++)
if (styles[k]->bonus_flag) nstyles_bonus++; if (styles[k]->bonus_flag) nstyles_bonus++;
if (nstyles_bonus) { if (nstyles_bonus) {
@ -235,7 +235,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
nstyles_bonus = 0; nstyles_bonus = 0;
size_forward_bonus = 0; size_forward_bonus = 0;
size_border_bonus = 0; size_border_bonus = 0;
for (int k = 0; k < nstyles; k++) { for (k = 0; k < nstyles; k++) {
if (styles[k]->bonus_flag) { if (styles[k]->bonus_flag) {
styles_bonus[nstyles_bonus++] = styles[k]; styles_bonus[nstyles_bonus++] = styles[k];
size_forward_bonus += styles[k]->size_forward_bonus; size_forward_bonus += styles[k]->size_forward_bonus;

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@ -919,7 +919,7 @@ int Balance::shift()
// do this with minimal adjustment to splits // do this with minimal adjustment to splits
double close = (1.0+EPSNEIGH) * neighbor->skin / boxsize; double close = (1.0+EPSNEIGH) * neighbor->skin / boxsize;
double delta,midpt,start,stop,lbound,ubound,spacing; double midpt,start,stop,lbound,ubound,spacing;
i = 0; i = 0;
while (i < np) { while (i < np) {
@ -1094,7 +1094,7 @@ int Balance::adjust(int n, double *split)
} }
int change = 0; int change = 0;
for (int i = 1; i < n; i++) for (i = 1; i < n; i++)
if (sum[i] != target[i]) { if (sum[i] != target[i]) {
change = 1; change = 1;
if (rho == 0) split[i] = 0.5 * (lo[i]+hi[i]); if (rho == 0) split[i] = 0.5 * (lo[i]+hi[i]);

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@ -182,9 +182,9 @@ void BondHybrid::settings(int narg, char **arg)
// delete old lists, since cannot just change settings // delete old lists, since cannot just change settings
if (nstyles) { if (nstyles) {
for (int i = 0; i < nstyles; i++) delete styles[i]; for (i = 0; i < nstyles; i++) delete styles[i];
delete [] styles; delete [] styles;
for (int i = 0; i < nstyles; i++) delete [] keywords[i]; for (i = 0; i < nstyles; i++) delete [] keywords[i];
delete [] keywords; delete [] keywords;
has_quartic = -1; has_quartic = -1;
} }
@ -194,7 +194,7 @@ void BondHybrid::settings(int narg, char **arg)
memory->destroy(map); memory->destroy(map);
delete [] nbondlist; delete [] nbondlist;
delete [] maxbond; delete [] maxbond;
for (int i = 0; i < nstyles; i++) for (i = 0; i < nstyles; i++)
memory->destroy(bondlist[i]); memory->destroy(bondlist[i]);
delete [] bondlist; delete [] bondlist;
} }

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@ -193,7 +193,7 @@ void ChangeBox::command(int narg, char **arg)
// compute scale factors if FINAL,DELTA used since they have distance units // compute scale factors if FINAL,DELTA used since they have distance units
int flag = 0; int flag = 0;
for (int i = 0; i < nops; i++) for (i = 0; i < nops; i++)
if (ops[i].style == FINAL || ops[i].style == DELTA) flag = 1; if (ops[i].style == FINAL || ops[i].style == DELTA) flag = 1;
if (flag && scaleflag) { if (flag && scaleflag) {
@ -295,7 +295,7 @@ void ChangeBox::command(int narg, char **arg)
if (output->ndump) if (output->ndump)
error->all(FLERR, error->all(FLERR,
"Cannot change box ortho/triclinic with dumps defined"); "Cannot change box ortho/triclinic with dumps defined");
for (int i = 0; i < modify->nfix; i++) for (i = 0; i < modify->nfix; i++)
if (modify->fix[i]->no_change_box) if (modify->fix[i]->no_change_box)
error->all(FLERR, error->all(FLERR,
"Cannot change box ortho/triclinic with " "Cannot change box ortho/triclinic with "
@ -310,7 +310,7 @@ void ChangeBox::command(int narg, char **arg)
if (output->ndump) if (output->ndump)
error->all(FLERR, error->all(FLERR,
"Cannot change box ortho/triclinic with dumps defined"); "Cannot change box ortho/triclinic with dumps defined");
for (int i = 0; i < modify->nfix; i++) for (i = 0; i < modify->nfix; i++)
if (modify->fix[i]->no_change_box) if (modify->fix[i]->no_change_box)
error->all(FLERR, error->all(FLERR,
"Cannot change box ortho/triclinic with " "Cannot change box ortho/triclinic with "

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@ -101,7 +101,7 @@ void ComputeAngmomChunk::compute_array()
// zero local per-chunk values // zero local per-chunk values
for (int i = 0; i < nchunk; i++) { for (i = 0; i < nchunk; i++) {
massproc[i] = 0.0; massproc[i] = 0.0;
com[i][0] = com[i][1] = com[i][2] = 0.0; com[i][0] = com[i][1] = com[i][2] = 0.0;
angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0; angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0;
@ -117,7 +117,7 @@ void ComputeAngmomChunk::compute_array()
double *rmass = atom->rmass; double *rmass = atom->rmass;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
index = ichunk[i]-1; index = ichunk[i]-1;
if (index < 0) continue; if (index < 0) continue;
@ -133,7 +133,7 @@ void ComputeAngmomChunk::compute_array()
MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
for (int i = 0; i < nchunk; i++) { for (i = 0; i < nchunk; i++) {
if (masstotal[i] > 0.0) { if (masstotal[i] > 0.0) {
comall[i][0] /= masstotal[i]; comall[i][0] /= masstotal[i];
comall[i][1] /= masstotal[i]; comall[i][1] /= masstotal[i];

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@ -269,7 +269,7 @@ void ComputeCentroAtom::compute_peratom()
delx = x[jj][0] + x[kk][0] - 2.0*xtmp; delx = x[jj][0] + x[kk][0] - 2.0*xtmp;
dely = x[jj][1] + x[kk][1] - 2.0*ytmp; dely = x[jj][1] + x[kk][1] - 2.0*ytmp;
delz = x[jj][2] + x[kk][2] - 2.0*ztmp; delz = x[jj][2] + x[kk][2] - 2.0*ztmp;
double rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
pairs[n++] = rsq; pairs[n++] = rsq;
if (rsq < rsq2) { if (rsq < rsq2) {

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@ -687,6 +687,7 @@ void ComputeChunkAtom::compute_ichunk()
// or if idsflag = NFREQ and lock is in place and are on later timestep // or if idsflag = NFREQ and lock is in place and are on later timestep
// else proceed to recalculate per-atom chunk assignments // else proceed to recalculate per-atom chunk assignments
const int nlocal = atom->nlocal;
int restore = 0; int restore = 0;
if (idsflag == ONCE && invoked_ichunk >= 0) restore = 1; if (idsflag == ONCE && invoked_ichunk >= 0) restore = 1;
if (idsflag == NFREQ && lockfix && update->ntimestep > lockstart) restore = 1; if (idsflag == NFREQ && lockfix && update->ntimestep > lockstart) restore = 1;
@ -694,7 +695,6 @@ void ComputeChunkAtom::compute_ichunk()
if (restore) { if (restore) {
invoked_ichunk = update->ntimestep; invoked_ichunk = update->ntimestep;
double *vstore = fixstore->vstore; double *vstore = fixstore->vstore;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) ichunk[i] = static_cast<int> (vstore[i]); for (i = 0; i < nlocal; i++) ichunk[i] = static_cast<int> (vstore[i]);
return; return;
} }
@ -711,8 +711,6 @@ void ComputeChunkAtom::compute_ichunk()
// compress chunk IDs via hash of the original uncompressed IDs // compress chunk IDs via hash of the original uncompressed IDs
// also apply discard rule except for binning styles which already did // also apply discard rule except for binning styles which already did
int nlocal = atom->nlocal;
if (compress) { if (compress) {
if (binflag) { if (binflag) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
@ -761,8 +759,7 @@ void ComputeChunkAtom::compute_ichunk()
if (idsflag == ONCE || (idsflag == NFREQ && lockfix)) { if (idsflag == ONCE || (idsflag == NFREQ && lockfix)) {
double *vstore = fixstore->vstore; double *vstore = fixstore->vstore;
int nlocal = atom->nlocal; for (i = 0; i < nlocal; i++) vstore[i] = ichunk[i];
for (int i = 0; i < nlocal; i++) vstore[i] = ichunk[i];
} }
// one-time check if which = MOLECULE and // one-time check if which = MOLECULE and
@ -897,7 +894,7 @@ void ComputeChunkAtom::assign_chunk_ids()
double **x = atom->x; double **x = atom->x;
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; const int nlocal = atom->nlocal;
if (regionflag) { if (regionflag) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {

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@ -119,7 +119,7 @@ void ComputeDipoleChunk::compute_array()
// zero local per-chunk values // zero local per-chunk values
for (int i = 0; i < nchunk; i++) { for (i = 0; i < nchunk; i++) {
massproc[i] = chrgproc[i] = 0.0; massproc[i] = chrgproc[i] = 0.0;
com[i][0] = com[i][1] = com[i][2] = 0.0; com[i][0] = com[i][1] = com[i][2] = 0.0;
dipole[i][0] = dipole[i][1] = dipole[i][2] = dipole[i][3] = 0.0; dipole[i][0] = dipole[i][1] = dipole[i][2] = dipole[i][3] = 0.0;
@ -138,7 +138,7 @@ void ComputeDipoleChunk::compute_array()
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
index = ichunk[i]-1; index = ichunk[i]-1;
if (index < 0) continue; if (index < 0) continue;
@ -159,7 +159,7 @@ void ComputeDipoleChunk::compute_array()
MPI_Allreduce(chrgproc,chrgtotal,nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(chrgproc,chrgtotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
for (int i = 0; i < nchunk; i++) { for (i = 0; i < nchunk; i++) {
if (masstotal[i] > 0.0) { if (masstotal[i] > 0.0) {
comall[i][0] /= masstotal[i]; comall[i][0] /= masstotal[i];
comall[i][1] /= masstotal[i]; comall[i][1] /= masstotal[i];

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@ -74,14 +74,14 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
nvalues = 0; nvalues = 0;
for (iarg = 0; iarg < nargnew; iarg++) { for (iarg = 0; iarg < nargnew; iarg++) {
ArgInfo argi(arg[iarg]); ArgInfo argi2(arg[iarg]);
which[nvalues] = argi.get_type(); which[nvalues] = argi2.get_type();
argindex[nvalues] = argi.get_index1(); argindex[nvalues] = argi2.get_index1();
ids[nvalues] = argi.copy_name(); ids[nvalues] = argi2.copy_name();
if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE) if ((which[nvalues] == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE)
|| (argi.get_dim() > 1)) || (argi2.get_dim() > 1))
error->all(FLERR,"Illegal compute slice command"); error->all(FLERR,"Illegal compute slice command");
nvalues++; nvalues++;

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@ -109,18 +109,16 @@ double ComputeReduceRegion::compute_one(int m, int flag)
if (j == 0) { if (j == 0) {
double *compute_vector = compute->vector_atom; double *compute_vector = compute->vector_atom;
int n = nlocal;
if (flag < 0) { if (flag < 0) {
for (i = 0; i < n; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,compute_vector[i],i); combine(one,compute_vector[i],i);
} else one = compute_vector[flag]; } else one = compute_vector[flag];
} else { } else {
double **compute_array = compute->array_atom; double **compute_array = compute->array_atom;
int n = nlocal;
int jm1 = j - 1; int jm1 = j - 1;
if (flag < 0) { if (flag < 0) {
for (i = 0; i < n; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,compute_array[i][jm1],i); combine(one,compute_array[i][jm1],i);
} else one = compute_array[flag][jm1]; } else one = compute_array[flag][jm1];
@ -134,17 +132,15 @@ double ComputeReduceRegion::compute_one(int m, int flag)
if (j == 0) { if (j == 0) {
double *compute_vector = compute->vector_local; double *compute_vector = compute->vector_local;
int n = compute->size_local_rows;
if (flag < 0) if (flag < 0)
for (i = 0; i < n; i++) for (i = 0; i < compute->size_local_rows; i++)
combine(one,compute_vector[i],i); combine(one,compute_vector[i],i);
else one = compute_vector[flag]; else one = compute_vector[flag];
} else { } else {
double **compute_array = compute->array_local; double **compute_array = compute->array_local;
int n = compute->size_local_rows;
int jm1 = j - 1; int jm1 = j - 1;
if (flag < 0) if (flag < 0)
for (i = 0; i < n; i++) for (i = 0; i < compute->size_local_rows; i++)
combine(one,compute_array[i][jm1],i); combine(one,compute_array[i][jm1],i);
else one = compute_array[flag][jm1]; else one = compute_array[flag][jm1];
} }
@ -161,9 +157,8 @@ double ComputeReduceRegion::compute_one(int m, int flag)
if (flavor[m] == PERATOM) { if (flavor[m] == PERATOM) {
if (j == 0) { if (j == 0) {
double *fix_vector = fix->vector_atom; double *fix_vector = fix->vector_atom;
int n = nlocal;
if (flag < 0) { if (flag < 0) {
for (i = 0; i < n; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,fix_vector[i],i); combine(one,fix_vector[i],i);
} else one = fix_vector[flag]; } else one = fix_vector[flag];
@ -180,17 +175,15 @@ double ComputeReduceRegion::compute_one(int m, int flag)
} else if (flavor[m] == LOCAL) { } else if (flavor[m] == LOCAL) {
if (j == 0) { if (j == 0) {
double *fix_vector = fix->vector_local; double *fix_vector = fix->vector_local;
int n = fix->size_local_rows;
if (flag < 0) if (flag < 0)
for (i = 0; i < n; i++) for (i = 0; i < fix->size_local_rows; i++)
combine(one,fix_vector[i],i); combine(one,fix_vector[i],i);
else one = fix_vector[flag]; else one = fix_vector[flag];
} else { } else {
double **fix_array = fix->array_local; double **fix_array = fix->array_local;
int n = fix->size_local_rows;
int jm1 = j - 1; int jm1 = j - 1;
if (flag < 0) if (flag < 0)
for (i = 0; i < n; i++) for (i = 0; i < fix->size_local_rows; i++)
combine(one,fix_array[i][jm1],i); combine(one,fix_array[i][jm1],i);
else one = fix_array[flag][jm1]; else one = fix_array[flag][jm1];
} }

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@ -135,8 +135,8 @@ void ComputeTempSphere::dof_compute()
// user should correct this via compute_modify if needed // user should correct this via compute_modify if needed
double *radius = atom->radius; double *radius = atom->radius;
int *mask = atom->mask; const int *mask = atom->mask;
int nlocal = atom->nlocal; const int nlocal = atom->nlocal;
count = 0; count = 0;
if (domain->dimension == 3) { if (domain->dimension == 3) {
@ -170,9 +170,6 @@ void ComputeTempSphere::dof_compute()
if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp; if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp;
} else if (tempbias == 2) { } else if (tempbias == 2) {
int *mask = atom->mask;
int nlocal = atom->nlocal;
tbias->dof_remove_pre(); tbias->dof_remove_pre();
count = 0; count = 0;

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@ -310,7 +310,7 @@ void CreateBonds::many()
// recount bonds // recount bonds
bigint nbonds = 0; bigint nbonds = 0;
for (int i = 0; i < nlocal; i++) nbonds += num_bond[i]; for (i = 0; i < nlocal; i++) nbonds += num_bond[i];
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (!force->newton_bond) atom->nbonds /= 2; if (!force->newton_bond) atom->nbonds /= 2;

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@ -177,9 +177,9 @@ void DihedralHybrid::settings(int narg, char **arg)
// delete old lists, since cannot just change settings // delete old lists, since cannot just change settings
if (nstyles) { if (nstyles) {
for (int i = 0; i < nstyles; i++) delete styles[i]; for (i = 0; i < nstyles; i++) delete styles[i];
delete [] styles; delete [] styles;
for (int i = 0; i < nstyles; i++) delete [] keywords[i]; for (i = 0; i < nstyles; i++) delete [] keywords[i];
delete [] keywords; delete [] keywords;
} }
@ -188,7 +188,7 @@ void DihedralHybrid::settings(int narg, char **arg)
memory->destroy(map); memory->destroy(map);
delete [] ndihedrallist; delete [] ndihedrallist;
delete [] maxdihedral; delete [] maxdihedral;
for (int i = 0; i < nstyles; i++) for (i = 0; i < nstyles; i++)
memory->destroy(dihedrallist[i]); memory->destroy(dihedrallist[i]);
delete [] dihedrallist; delete [] dihedrallist;
} }

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@ -317,14 +317,14 @@ void DumpCustom::init_style()
// check that fix frequency is acceptable // check that fix frequency is acceptable
int icompute; int icompute;
for (int i = 0; i < ncompute; i++) { for (i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]); icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID"); if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID");
compute[i] = modify->compute[icompute]; compute[i] = modify->compute[icompute];
} }
int ifix; int ifix;
for (int i = 0; i < nfix; i++) { for (i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]); ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID"); if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID");
fix[i] = modify->fix[ifix]; fix[i] = modify->fix[ifix];
@ -333,7 +333,7 @@ void DumpCustom::init_style()
} }
int ivariable; int ivariable;
for (int i = 0; i < nvariable; i++) { for (i = 0; i < nvariable; i++) {
ivariable = input->variable->find(id_variable[i]); ivariable = input->variable->find(id_variable[i]);
if (ivariable < 0) if (ivariable < 0)
error->all(FLERR,"Could not find dump custom variable name"); error->all(FLERR,"Could not find dump custom variable name");
@ -341,7 +341,7 @@ void DumpCustom::init_style()
} }
int icustom; int icustom;
for (int i = 0; i < ncustom; i++) { for (i = 0; i < ncustom; i++) {
icustom = atom->find_custom(id_custom[i],flag_custom[i]); icustom = atom->find_custom(id_custom[i],flag_custom[i]);
if (icustom < 0) if (icustom < 0)
error->all(FLERR,"Could not find custom per-atom property ID"); error->all(FLERR,"Could not find custom per-atom property ID");
@ -546,7 +546,7 @@ int DumpCustom::count()
// grow choose and variable vbuf arrays if needed // grow choose and variable vbuf arrays if needed
int nlocal = atom->nlocal; const int nlocal = atom->nlocal;
if (atom->nmax > maxlocal) { if (atom->nmax > maxlocal) {
maxlocal = atom->nmax; maxlocal = atom->nmax;
@ -620,7 +620,6 @@ int DumpCustom::count()
double *values; double *values;
double value; double value;
int nstride,lastflag; int nstride,lastflag;
int nlocal = atom->nlocal;
for (int ithresh = 0; ithresh < nthresh; ithresh++) { for (int ithresh = 0; ithresh < nthresh; ithresh++) {
@ -1536,7 +1535,6 @@ int DumpCustom::parse_fields(int narg, char **arg)
default: default:
return iarg; return iarg;
break;
} }
} }
} }

View File

@ -1042,7 +1042,7 @@ void DumpImage::create_image()
// render outline of my sub-box, orthogonal or triclinic // render outline of my sub-box, orthogonal or triclinic
if (subboxflag) { if (subboxflag) {
double diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo);
if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo); if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo);
diameter *= subboxdiam; diameter *= subboxdiam;
@ -1072,7 +1072,7 @@ void DumpImage::create_image()
// render outline of simulation box, orthogonal or triclinic // render outline of simulation box, orthogonal or triclinic
if (boxflag) { if (boxflag) {
double diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo);
if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo); if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo);
diameter *= boxdiam; diameter *= boxdiam;
@ -1100,7 +1100,7 @@ void DumpImage::create_image()
// offset by 10% of box size and scale by axeslen // offset by 10% of box size and scale by axeslen
if (axesflag) { if (axesflag) {
double diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo); diameter = MIN(boxxhi-boxxlo,boxyhi-boxylo);
if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo); if (domain->dimension == 3) diameter = MIN(diameter,boxzhi-boxzlo);
diameter *= axesdiam; diameter *= axesdiam;

View File

@ -198,14 +198,14 @@ void DumpLocal::init_style()
// check that fix frequency is acceptable // check that fix frequency is acceptable
int icompute; int icompute;
for (int i = 0; i < ncompute; i++) { for (i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]); icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all(FLERR,"Could not find dump local compute ID"); if (icompute < 0) error->all(FLERR,"Could not find dump local compute ID");
compute[i] = modify->compute[icompute]; compute[i] = modify->compute[icompute];
} }
int ifix; int ifix;
for (int i = 0; i < nfix; i++) { for (i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]); ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all(FLERR,"Could not find dump local fix ID"); if (ifix < 0) error->all(FLERR,"Could not find dump local fix ID");
fix[i] = modify->fix[ifix]; fix[i] = modify->fix[ifix];
@ -332,14 +332,14 @@ int DumpLocal::count()
nmine = -1; nmine = -1;
for (int i = 0; i < ncompute; i++) { for (i = 0; i < ncompute; i++) {
if (nmine < 0) nmine = compute[i]->size_local_rows; if (nmine < 0) nmine = compute[i]->size_local_rows;
else if (nmine != compute[i]->size_local_rows) else if (nmine != compute[i]->size_local_rows)
error->one(FLERR, error->one(FLERR,
"Dump local count is not consistent across input fields"); "Dump local count is not consistent across input fields");
} }
for (int i = 0; i < nfix; i++) { for (i = 0; i < nfix; i++) {
if (nmine < 0) nmine = fix[i]->size_local_rows; if (nmine < 0) nmine = fix[i]->size_local_rows;
else if (nmine != fix[i]->size_local_rows) else if (nmine != fix[i]->size_local_rows)
error->one(FLERR, error->one(FLERR,

View File

@ -488,7 +488,7 @@ void FixAveChunk::init()
for (int m = 0; m < nvalues; m++) { for (int m = 0; m < nvalues; m++) {
if (which[m] == ArgInfo::COMPUTE) { if (which[m] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[m]); icompute = modify->find_compute(ids[m]);
if (icompute < 0) if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/chunk does not exist"); error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
value2index[m] = icompute; value2index[m] = icompute;
@ -984,7 +984,6 @@ void FixAveChunk::end_of_step()
} }
} }
} else { } else {
int j;
if (ncoord == 0) { if (ncoord == 0) {
for (m = 0; m < nchunk; m++) { for (m = 0; m < nchunk; m++) {
fprintf(fp," %d %d %g",m+1,chunkID[m],count_total[m]/normcount); fprintf(fp," %d %d %g",m+1,chunkID[m],count_total[m]/normcount);