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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5124 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-25 20:26:25 +00:00
parent e6b8cca30c
commit 5b5aedb034
3 changed files with 117 additions and 67 deletions
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51
src/compute_pair.cpp
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@ -21,34 +21,42 @@
using namespace LAMMPS_NS;
enum{EPAIR,EVDWL,ECOUL};
/* ---------------------------------------------------------------------- */
ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 4) error->all("Illegal compute pair command");
if (narg < 4 || narg > 5) error->all("Illegal compute pair command");
if (igroup) error->all("Compute pair must use group all");
scalar_flag = 1;
extscalar = 1;
peflag = 1;
timeflag = 1;
int n = strlen(arg[3]) + 1;
pstyle = new char[n];
strcpy(pstyle,arg[3]);
if (narg == 5) {
if (strcmp(arg[4],"epair") == 0) evalue = EPAIR;
if (strcmp(arg[4],"evdwl") == 0) evalue = EVDWL;
if (strcmp(arg[4],"ecoul") == 0) evalue = ECOUL;
} else evalue = EPAIR;
pair = force->pair_match(pstyle,1);
if (!pair) error->all("Unrecognized pair style in compute pair command");
npair = pair->nextra;
if (!npair)
error->all("Pair style in compute pair command stores no values");
// settings
vector_flag = 1;
size_vector = npair;
extvector = 1;
peflag = 1;
timeflag = 1;
one = new double[npair];
vector = new double[npair];
if (npair) {
vector_flag = 1;
size_vector = npair;
extvector = 1;
one = new double[npair];
vector = new double[npair];
} else one = vector = NULL;
}
/* ---------------------------------------------------------------------- */
@ -72,6 +80,23 @@ void ComputePair::init()
/* ---------------------------------------------------------------------- */
double ComputePair::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all("Energy was not tallied on needed timestep");
double eng;
if (evalue == EPAIR) eng = pair->eng_vdwl + pair->eng_coul;
else if (evalue == EVDWL) eng = pair->eng_vdwl;
else if (evalue == ECOUL) eng = pair->eng_coul;
MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
return scalar;
}
/* ---------------------------------------------------------------------- */
void ComputePair::compute_vector()
{
invoked_vector = update->ntimestep;