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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4425 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-03 18:42:04 +00:00
parent 6194e8cb1e
commit 8dbbd76a56
3 changed files with 42 additions and 24 deletions
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25
src/integrate.cpp
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@ -80,7 +80,8 @@ void Integrate::ev_setup()
/* ----------------------------------------------------------------------
set eflag,vflag for current iteration
based on computes that need info on this ntimestep
invoke matchstep() on all timestep-dependent computes to clear their arrays
eflag/vflag based on computes that need info on this ntimestep
eflag = 0 = no energy computation
eflag = 1 = global energy only
eflag = 2 = per-atom energy only
@ -94,31 +95,35 @@ void Integrate::ev_setup()
void Integrate::ev_set(int ntimestep)
{
int i;
int i,flag;
flag = 0;
int eflag_global = 0;
for (i = 0; i < nelist_global; i++)
if (elist_global[i]->matchstep(ntimestep)) break;
if (i < nelist_global) eflag_global = 1;
if (elist_global[i]->matchstep(ntimestep)) flag = 1;
if (flag) eflag_global = 1;
flag = 0;
int eflag_atom = 0;
for (i = 0; i < nelist_atom; i++)
if (elist_atom[i]->matchstep(ntimestep)) break;
if (i < nelist_atom) eflag_atom = 2;
if (elist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) eflag_atom = 2;
if (eflag_global) update->eflag_global = ntimestep;
if (eflag_atom) update->eflag_atom = ntimestep;
eflag = eflag_global + eflag_atom;
flag = 0;
int vflag_global = 0;
for (i = 0; i < nvlist_global; i++)
if (vlist_global[i]->matchstep(ntimestep)) break;
if (i < nvlist_global) vflag_global = virial_style;
if (vlist_global[i]->matchstep(ntimestep)) flag = 1;
if (flag) vflag_global = virial_style;
flag = 0;
int vflag_atom = 0;
for (i = 0; i < nvlist_atom; i++)
if (vlist_atom[i]->matchstep(ntimestep)) break;
if (i < nvlist_atom) vflag_atom = 4;
if (vlist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) vflag_atom = 4;
if (vflag_global) update->vflag_global = ntimestep;
if (vflag_atom) update->vflag_atom = ntimestep;