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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10026 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-05 14:07:59 +00:00
parent d5f93e9e2c
commit 296e1695f1
1 changed files with 7 additions and 2 deletions
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9
src/pair_hybrid.cpp
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@ -65,7 +65,7 @@ PairHybrid::~PairHybrid()
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
call each sub-style's compute function call each sub-style's compute() or compute_outer() function
accumulate sub-style global/peratom energy/virial in hybrid accumulate sub-style global/peratom energy/virial in hybrid
for global vflag = 1: for global vflag = 1:
each sub-style computes own virial[6] each sub-style computes own virial[6]
@ -100,7 +100,12 @@ void PairHybrid::compute(int eflag, int vflag)
else vflag_substyle = vflag; else vflag_substyle = vflag;
for (m = 0; m < nstyles; m++) { for (m = 0; m < nstyles; m++) {
if (outerflag) styles[m]->compute(eflag,vflag_substyle);
// invoke compute() unless
// outerflag is set and sub-style has a compute_outer() method
if (outerflag && styles[m]->respa_enable)
styles[m]->compute(eflag,vflag_substyle);
else styles[m]->compute_outer(eflag,vflag_substyle); else styles[m]->compute_outer(eflag,vflag_substyle);
if (eflag_global) { if (eflag_global) {