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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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12
src/compute_pair.cpp
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@ -28,8 +28,8 @@ enum{EPAIR,EVDWL,ECOUL};
ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4 || narg > 5) error->all("Illegal compute pair command");
if (igroup) error->all("Compute pair must use group all");
if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute pair command");
if (igroup) error->all(FLERR,"Compute pair must use group all");
scalar_flag = 1;
extscalar = 1;
@ -47,7 +47,7 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
} else evalue = EPAIR;
pair = force->pair_match(pstyle,1);
if (!pair) error->all("Unrecognized pair style in compute pair command");
if (!pair) error->all(FLERR,"Unrecognized pair style in compute pair command");
npair = pair->nextra;
if (npair) {
@ -75,7 +75,7 @@ void ComputePair::init()
// recheck for pair style in case it has been deleted
pair = force->pair_match(pstyle,1);
if (!pair) error->all("Unrecognized pair style in compute pair command");
if (!pair) error->all(FLERR,"Unrecognized pair style in compute pair command");
}
/* ---------------------------------------------------------------------- */
@ -84,7 +84,7 @@ double ComputePair::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all("Energy was not tallied on needed timestep");
error->all(FLERR,"Energy was not tallied on needed timestep");
double eng;
if (evalue == EPAIR) eng = pair->eng_vdwl + pair->eng_coul;
@ -101,7 +101,7 @@ void ComputePair::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all("Energy was not tallied on needed timestep");
error->all(FLERR,"Energy was not tallied on needed timestep");
for (int i = 0; i < npair; i++)
one[i] = pair->pvector[i];