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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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42
src/compute_slice.cpp
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@ -33,7 +33,7 @@ enum{COMPUTE,FIX};
ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 7) error->all("Illegal compute slice command");
if (narg < 7) error->all(FLERR,"Illegal compute slice command");
MPI_Comm_rank(world,&me);
@ -42,7 +42,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
nskip = atoi(arg[5]);
if (nstart < 1 || nstop < nstart || nskip < 1)
error->all("Illegal compute slice command");
error->all(FLERR,"Illegal compute slice command");
// parse remaining values until one isn't recognized
@ -65,7 +65,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Illegal compute slice command");
error->all(FLERR,"Illegal compute slice command");
argindex[nvalues] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nvalues] = 0;
@ -76,7 +76,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
nvalues++;
delete [] suffix;
} else error->all("Illegal compute slice command");
} else error->all(FLERR,"Illegal compute slice command");
}
// setup and error check
@ -85,38 +85,38 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
if (which[i] == COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all("Compute ID for compute slice does not exist");
error->all(FLERR,"Compute ID for compute slice does not exist");
if (modify->compute[icompute]->vector_flag) {
if (argindex[i])
error->all("Compute slice compute does not calculate a global array");
error->all(FLERR,"Compute slice compute does not calculate a global array");
if (nstop > modify->compute[icompute]->size_vector)
error->all("Compute slice compute vector is accessed out-of-range");
error->all(FLERR,"Compute slice compute vector is accessed out-of-range");
} else if (modify->compute[icompute]->array_flag) {
if (argindex[i] == 0)
error->all("Compute slice compute does not calculate a global vector");
error->all(FLERR,"Compute slice compute does not calculate a global vector");
if (argindex[i] > modify->compute[icompute]->size_array_cols)
error->all("Compute slice compute array is accessed out-of-range");
error->all(FLERR,"Compute slice compute array is accessed out-of-range");
if (nstop > modify->compute[icompute]->size_array_rows)
error->all("Compute slice compute array is accessed out-of-range");
} else error->all("Compute slice compute does not calculate "
error->all(FLERR,"Compute slice compute array is accessed out-of-range");
} else error->all(FLERR,"Compute slice compute does not calculate "
"global vector or array");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for compute slice does not exist");
error->all(FLERR,"Fix ID for compute slice does not exist");
if (modify->fix[ifix]->vector_flag) {
if (argindex[i])
error->all("Compute slice fix does not calculate a global array");
error->all(FLERR,"Compute slice fix does not calculate a global array");
if (nstop > modify->fix[ifix]->size_vector)
error->all("Compute slice fix vector is accessed out-of-range");
error->all(FLERR,"Compute slice fix vector is accessed out-of-range");
} else if (modify->fix[ifix]->array_flag) {
if (argindex[i] == 0)
error->all("Compute slice fix does not calculate a global vector");
error->all(FLERR,"Compute slice fix does not calculate a global vector");
if (argindex[i] > modify->fix[ifix]->size_array_cols)
error->all("Compute slice fix array is accessed out-of-range");
error->all(FLERR,"Compute slice fix array is accessed out-of-range");
if (nstop > modify->fix[ifix]->size_array_rows)
error->all("Compute slice fix array is accessed out-of-range");
} else error->all("Compute slice fix does not calculate "
error->all(FLERR,"Compute slice fix array is accessed out-of-range");
} else error->all(FLERR,"Compute slice fix does not calculate "
"global vector or array");
}
}
@ -217,12 +217,12 @@ void ComputeSlice::init()
if (which[m] == COMPUTE) {
int icompute = modify->find_compute(ids[m]);
if (icompute < 0)
error->all("Compute ID for compute slice does not exist");
error->all(FLERR,"Compute ID for compute slice does not exist");
value2index[m] = icompute;
} else if (which[m] == FIX) {
int ifix = modify->find_fix(ids[m]);
if (ifix < 0)
error->all("Fix ID for compute slice does not exist");
error->all(FLERR,"Fix ID for compute slice does not exist");
value2index[m] = ifix;
}
}
@ -291,7 +291,7 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
} else if (which[m] == FIX) {
if (update->ntimestep % modify->fix[value2index[m]]->global_freq)
error->all("Fix used in compute slice not computed at compatible time");
error->all(FLERR,"Fix used in compute slice not computed at compatible time");
Fix *fix = modify->fix[value2index[m]];
if (argindex[m] == 0) {