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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14789 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-03-28 15:04:09 +00:00
parent 1103448232
commit 7cea607190
5 changed files with 60 additions and 37 deletions
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57
src/compute_bond.cpp
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@ -16,7 +16,7 @@
#include "compute_bond.h"
#include "update.h"
#include "force.h"
#include "bond.h"
#include "bond_hybrid.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -26,64 +26,55 @@ using namespace LAMMPS_NS;
ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute bond command");
if (igroup) error->all(FLERR,"Compute bond must use group all");
if (narg != 3) error->all(FLERR,"Illegal compute bond command");
scalar_flag = 1;
extscalar = 1;
vector_flag = 1;
extvector = 1;
peflag = 1;
timeflag = 1;
int n = strlen(arg[3]) + 1;
if (lmp->suffix) n += strlen(lmp->suffix) + 1;
bstyle = new char[n];
strcpy(bstyle,arg[3]);
// check if bond style hybrid exists
// check if bond style with and without suffix exists
bond = force->bond_match(bstyle);
if (!bond && lmp->suffix) {
strcat(bstyle,"/");
strcat(bstyle,lmp->suffix);
bond = force->bond_match(bstyle);
}
bond = (BondHybrid *) force->bond_match("hybrid");
if (!bond)
error->all(FLERR,"Unrecognized bond style in compute bond command");
vector = NULL;
error->all(FLERR,"Bond style for compute bond command is not hybrid");
size_vector = nsub = bond->nstyles;
emine = new double[nsub];
vector = new double[nsub];
}
/* ---------------------------------------------------------------------- */
ComputeBond::~ComputeBond()
{
delete [] bstyle;
delete [] emine;
delete [] vector;
}
/* ---------------------------------------------------------------------- */
void ComputeBond::init()
{
// recheck for bond style in case it has been deleted
bond = force->bond_match(bstyle);
// recheck bond style in case it has been changed
bond = (BondHybrid *) force->bond_match("hybrid");
if (!bond)
error->all(FLERR,"Unrecognized bond style in compute bond command");
error->all(FLERR,"Bond style for compute bond command is not hybrid");
if (bond->nstyles != nsub)
error->all(FLERR,"Bond style for compute bond command has changed");
}
/* ---------------------------------------------------------------------- */
double ComputeBond::compute_scalar()
void ComputeBond::compute_vector()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR,"Energy was not tallied on needed timestep");
double eng;
eng = bond->energy;
for (int i = 0; i < nsub; i++)
emine[i] = bond->styles[i]->energy;
MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
return scalar;
MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
}