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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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16
src/compute_pressure.cpp
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@ -36,8 +36,8 @@ using namespace LAMMPS_NS;
ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4) error->all("Illegal compute pressure command");
if (igroup) error->all("Compute pressure must use group all");
if (narg < 4) error->all(FLERR,"Illegal compute pressure command");
if (igroup) error->all(FLERR,"Compute pressure must use group all");
scalar_flag = vector_flag = 1;
size_vector = 6;
@ -55,9 +55,9 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all("Could not find compute pressure temperature ID");
error->all(FLERR,"Could not find compute pressure temperature ID");
if (modify->compute[icompute]->tempflag == 0)
error->all("Compute pressure temperature ID does not compute temperature");
error->all(FLERR,"Compute pressure temperature ID does not compute temperature");
// process optional args
@ -85,7 +85,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
pairflag = 1;
bondflag = angleflag = dihedralflag = improperflag = 1;
kspaceflag = fixflag = 1;
} else error->all("Illegal compute pressure command");
} else error->all(FLERR,"Illegal compute pressure command");
iarg++;
}
}
@ -117,7 +117,7 @@ void ComputePressure::init()
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all("Could not find compute pressure temperature ID");
error->all(FLERR,"Could not find compute pressure temperature ID");
temperature = modify->compute[icompute];
// detect contributions to virial
@ -166,7 +166,7 @@ double ComputePressure::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->vflag_global != invoked_scalar)
error->all("Virial was not tallied on needed timestep");
error->all(FLERR,"Virial was not tallied on needed timestep");
// invoke temperature it it hasn't been already
@ -207,7 +207,7 @@ void ComputePressure::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all("Virial was not tallied on needed timestep");
error->all(FLERR,"Virial was not tallied on needed timestep");
// invoke temperature if it hasn't been already