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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8621 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-13 19:56:01 +00:00
parent 75bdc11ae3
commit d615f1191e
5 changed files with 43 additions and 35 deletions
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24
src/neighbor.cpp
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@ -1259,14 +1259,16 @@ int Neighbor::check_distance()
/* ----------------------------------------------------------------------
build all perpetual neighbor lists every few timesteps
pairwise & topology lists are created as needed
topology lists only built if topoflag = 1
------------------------------------------------------------------------- */
void Neighbor::build()
void Neighbor::build(int topoflag)
{
int i;
ago = 0;
ncalls++;
lastcall = update->ntimestep;
// store current atom positions and box size if needed
@ -1336,12 +1338,20 @@ void Neighbor::build()
for (i = 0; i < nblist; i++)
(this->*pair_build[blist[i]])(lists[blist[i]]);
if (atom->molecular) {
if (force->bond) (this->*bond_build)();
if (force->angle) (this->*angle_build)();
if (force->dihedral) (this->*dihedral_build)();
if (force->improper) (this->*improper_build)();
}
if (atom->molecular && topoflag) build_topology();
}
/* ----------------------------------------------------------------------
build all topology neighbor lists every few timesteps
normally built with pair lists, but USER-CUDA separates them
------------------------------------------------------------------------- */
void Neighbor::build_topology()
{
if (force->bond) (this->*bond_build)();
if (force->angle) (this->*angle_build)();
if (force->dihedral) (this->*dihedral_build)();
if (force->improper) (this->*improper_build)();
}
/* ----------------------------------------------------------------------