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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6327 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-06-07 18:06:14 +00:00
parent 13a2f85dc3
commit 147842df01
64 changed files with 78 additions and 76 deletions
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18
src/pair_hybrid.cpp
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@ -64,19 +64,21 @@ PairHybrid::~PairHybrid()
each sub-style computes own virial[6]
sum sub-style virial[6] to hybrid's virial[6]
for global vflag = 2:
call sub-style with adjusted vflag to prevent it calling virial_compute()
hybrid calls virial_compute() on final accumulated f
call sub-style with adjusted vflag to prevent it calling
virial_fdotr_compute()
hybrid calls virial_fdotr_compute() on final accumulated f
------------------------------------------------------------------------- */
void PairHybrid::compute(int eflag, int vflag)
{
int i,j,m,n;
// if no_virial_compute is set and global component of incoming vflag = 2
// if no_virial_fdotr_compute is set and global component of
// incoming vflag = 2, then
// reset vflag as if global component were 1
// necessary since one or more sub-styles cannot compute virial as F dot r
if (no_virial_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = vflag_global =
@ -84,7 +86,7 @@ void PairHybrid::compute(int eflag, int vflag)
// check if global component of incoming vflag = 2
// if so, reset vflag passed to substyle as if it were 0
// necessary so substyle will not invoke virial_compute()
// necessary so substyle will not invoke virial_fdotr_compute()
int vflag_substyle;
if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4;
@ -116,7 +118,7 @@ void PairHybrid::compute(int eflag, int vflag)
}
}
if (vflag_fdotr) virial_compute();
if (vflag_fdotr) virial_fdotr_compute();
}
/* ---------------------------------------------------------------------- */
@ -262,7 +264,7 @@ void PairHybrid::settings(int narg, char **arg)
// single_enable = 0 if any sub-style = 0
// respa_enable = 1 if any sub-style is set
// no_virial_compute = 1 if any sub-style is set
// no_virial_fdotr_compute = 1 if any sub-style is set
// ghostneigh = 1 if any sub-style is set
for (m = 0; m < nstyles; m++)
@ -270,7 +272,7 @@ void PairHybrid::settings(int narg, char **arg)
for (m = 0; m < nstyles; m++)
if (styles[m]->respa_enable) respa_enable = 1;
for (m = 0; m < nstyles; m++)
if (styles[m]->no_virial_compute) no_virial_compute = 1;
if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1;
for (m = 0; m < nstyles; m++)
if (styles[m]->ghostneigh) ghostneigh = 1;
}