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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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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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35
src/modify.cpp
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@ -53,9 +53,6 @@ using namespace LAMMPS_NS;
#define MIN_ENERGY 131072
#define POST_RUN 262144
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
@ -240,7 +237,7 @@ void Modify::init()
int checkall;
MPI_Allreduce(&check,&checkall,1,MPI_INT,MPI_SUM,world);
if (comm->me == 0 && checkall)
error->warning("One or more atoms are time integrated more than once");
error->warning(FLERR,"One or more atoms are time integrated more than once");
}
/* ----------------------------------------------------------------------
@ -595,13 +592,13 @@ int Modify::min_reset_ref()
void Modify::add_fix(int narg, char **arg, char *suffix)
{
if (domain->box_exist == 0 && allow_early_fix == 0)
error->all("Fix command before simulation box is defined");
if (narg < 3) error->all("Illegal fix command");
error->all(FLERR,"Fix command before simulation box is defined");
if (narg < 3) error->all(FLERR,"Illegal fix command");
// check group ID
int igroup = group->find(arg[1]);
if (igroup == -1) error->all("Could not find fix group ID");
if (igroup == -1) error->all(FLERR,"Could not find fix group ID");
// if fix ID exists:
// set newflag = 0 so create new fix in same location in fix list
@ -623,9 +620,9 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
if (ifix < nfix) {
newflag = 0;
if (strcmp(arg[2],fix[ifix]->style) != 0)
error->all("Replacing a fix, but new style != old style");
error->all(FLERR,"Replacing a fix, but new style != old style");
if (fix[ifix]->igroup != igroup && comm->me == 0)
error->warning("Replacing a fix, but new group != old group");
error->warning(FLERR,"Replacing a fix, but new group != old group");
delete fix[ifix];
fix[ifix] = NULL;
} else {
@ -668,7 +665,7 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
#undef FixStyle
#undef FIX_CLASS
else error->all("Invalid fix style");
else error->all(FLERR,"Invalid fix style");
}
// set fix mask values and increment nfix (if new)
@ -714,14 +711,14 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
void Modify::modify_fix(int narg, char **arg)
{
if (narg < 2) error->all("Illegal fix_modify command");
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
// lookup Fix ID
int ifix;
for (ifix = 0; ifix < nfix; ifix++)
if (strcmp(arg[0],fix[ifix]->id) == 0) break;
if (ifix == nfix) error->all("Could not find fix_modify ID");
if (ifix == nfix) error->all(FLERR,"Could not find fix_modify ID");
fix[ifix]->modify_params(narg-1,&arg[1]);
}
@ -734,7 +731,7 @@ void Modify::modify_fix(int narg, char **arg)
void Modify::delete_fix(const char *id)
{
int ifix = find_fix(id);
if (ifix < 0) error->all("Could not find fix ID to delete");
if (ifix < 0) error->all(FLERR,"Could not find fix ID to delete");
delete fix[ifix];
atom->update_callback(ifix);
@ -765,13 +762,13 @@ int Modify::find_fix(const char *id)
void Modify::add_compute(int narg, char **arg, char *suffix)
{
if (narg < 3) error->all("Illegal compute command");
if (narg < 3) error->all(FLERR,"Illegal compute command");
// error check
for (int icompute = 0; icompute < ncompute; icompute++)
if (strcmp(arg[0],compute[icompute]->id) == 0)
error->all("Reuse of compute ID");
error->all(FLERR,"Reuse of compute ID");
// extend Compute list if necessary
@ -814,7 +811,7 @@ void Modify::add_compute(int narg, char **arg, char *suffix)
#undef ComputeStyle
#undef COMPUTE_CLASS
else error->all("Invalid compute style");
else error->all(FLERR,"Invalid compute style");
}
ncompute++;
@ -826,14 +823,14 @@ void Modify::add_compute(int narg, char **arg, char *suffix)
void Modify::modify_compute(int narg, char **arg)
{
if (narg < 2) error->all("Illegal compute_modify command");
if (narg < 2) error->all(FLERR,"Illegal compute_modify command");
// lookup Compute ID
int icompute;
for (icompute = 0; icompute < ncompute; icompute++)
if (strcmp(arg[0],compute[icompute]->id) == 0) break;
if (icompute == ncompute) error->all("Could not find compute_modify ID");
if (icompute == ncompute) error->all(FLERR,"Could not find compute_modify ID");
compute[icompute]->modify_params(narg-1,&arg[1]);
}
@ -845,7 +842,7 @@ void Modify::modify_compute(int narg, char **arg)
void Modify::delete_compute(char *id)
{
int icompute = find_compute(id);
if (icompute < 0) error->all("Could not find compute ID to delete");
if (icompute < 0) error->all(FLERR,"Could not find compute ID to delete");
delete compute[icompute];
// move other Computes down in list one slot