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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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44
src/dump_local.cpp
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@ -35,7 +35,7 @@ enum{INT,DOUBLE};
DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
Dump(lmp, narg, arg)
{
if (narg == 5) error->all("No dump local arguments specified");
if (narg == 5) error->all(FLERR,"No dump local arguments specified");
clearstep = 1;
@ -123,7 +123,7 @@ DumpLocal::~DumpLocal()
void DumpLocal::init_style()
{
if (sort_flag && sortcol == 0)
error->all("Dump local cannot sort by atom ID");
error->all(FLERR,"Dump local cannot sort by atom ID");
delete [] format;
char *str;
@ -152,17 +152,17 @@ void DumpLocal::init_style()
int icompute;
for (int i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all("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];
}
int ifix;
for (int i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all("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];
if (nevery % modify->fix[ifix]->local_freq)
error->all("Dump local and fix not computed at compatible times");
error->all(FLERR,"Dump local and fix not computed at compatible times");
}
// open single file, one time only
@ -175,7 +175,7 @@ void DumpLocal::init_style()
int DumpLocal::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"label") == 0) {
if (narg < 2) error->all("Illegal dump_modify command");
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
delete [] label;
int n = strlen(arg[1]) + 1;
label = new char[n];
@ -223,13 +223,13 @@ int DumpLocal::count()
for (int i = 0; i < ncompute; i++) {
if (nmine < 0) nmine = compute[i]->size_local_rows;
else if (nmine != compute[i]->size_local_rows)
error->one("Dump local count is not consistent across input fields");
error->one(FLERR,"Dump local count is not consistent across input fields");
}
for (int i = 0; i < nfix; i++) {
if (nmine < 0) nmine = fix[i]->size_local_rows;
else if (nmine != fix[i]->size_local_rows)
error->one("Dump local count is not consistent across input fields");
error->one(FLERR,"Dump local count is not consistent across input fields");
}
return nmine;
@ -290,22 +290,22 @@ void DumpLocal::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid attribute in dump local command");
error->all(FLERR,"Invalid attribute in dump local command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
n = modify->find_compute(suffix);
if (n < 0) error->all("Could not find dump local compute ID");
if (n < 0) error->all(FLERR,"Could not find dump local compute ID");
if (modify->compute[n]->local_flag == 0)
error->all("Dump local compute does not compute local info");
error->all(FLERR,"Dump local compute does not compute local info");
if (argindex[i] == 0 && modify->compute[n]->size_local_cols > 0)
error->all("Dump local compute does not calculate local vector");
error->all(FLERR,"Dump local compute does not calculate local vector");
if (argindex[i] > 0 && modify->compute[n]->size_local_cols == 0)
error->all("Dump local compute does not calculate local array");
error->all(FLERR,"Dump local compute does not calculate local array");
if (argindex[i] > 0 &&
argindex[i] > modify->compute[n]->size_local_cols)
error->all("Dump local compute vector is accessed out-of-range");
error->all(FLERR,"Dump local compute vector is accessed out-of-range");
field2index[i] = add_compute(suffix);
delete [] suffix;
@ -325,31 +325,31 @@ void DumpLocal::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid attribute in dump local command");
error->all(FLERR,"Invalid attribute in dump local command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
n = modify->find_fix(suffix);
if (n < 0) error->all("Could not find dump local fix ID");
if (n < 0) error->all(FLERR,"Could not find dump local fix ID");
if (modify->fix[n]->local_flag == 0)
error->all("Dump local fix does not compute local info");
error->all(FLERR,"Dump local fix does not compute local info");
if (argindex[i] == 0 && modify->fix[n]->size_local_cols > 0)
error->all("Dump local fix does not compute local vector");
error->all(FLERR,"Dump local fix does not compute local vector");
if (argindex[i] > 0 && modify->fix[n]->size_local_cols == 0)
error->all("Dump local fix does not compute local array");
error->all(FLERR,"Dump local fix does not compute local array");
if (argindex[i] > 0 &&
argindex[i] > modify->fix[n]->size_local_cols)
error->all("Dump local fix vector is accessed out-of-range");
error->all(FLERR,"Dump local fix vector is accessed out-of-range");
field2index[i] = add_fix(suffix);
delete [] suffix;
} else error->all("Invalid attribute in dump local command");
} else error->all(FLERR,"Invalid attribute in dump local command");
}
if (computefixflag == 0)
error->all("Dump local attributes contain no compute or fix");
error->all(FLERR,"Dump local attributes contain no compute or fix");
}
/* ----------------------------------------------------------------------