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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5047 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-14 17:18:05 +00:00
parent c507b5f502
commit 7b516d0751
12 changed files with 68 additions and 12 deletions
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8
src/fix_efield.cpp
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@ -21,6 +21,7 @@
#include "fix_efield.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "force.h"
#include "respa.h"
#include "input.h"
@ -176,7 +177,12 @@ void FixEfield::post_force(int vflag)
f[i][2] += q[i]*ez;
}
// variable efield, wrap with clear/add
} else {
modify->clearstep_compute();
if (xstyle == EQUAL) ex = qe2f * input->variable->compute_equal(xvar);
else if (xstyle == ATOM)
input->variable->compute_atom(xvar,igroup,&efield[0][0],3,0);
@ -187,6 +193,8 @@ void FixEfield::post_force(int vflag)
else if (zstyle == ATOM)
input->variable->compute_atom(zvar,igroup,&efield[0][2],3,0);
modify->addstep_compute(update->ntimestep + 1);
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (xstyle == ATOM) f[i][0] += qe2f * q[i]*efield[i][0];