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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5784 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-03-14 15:14:53 +00:00
parent 22f987a208
commit 2683d01436
6 changed files with 26 additions and 20 deletions
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8
src/fix_addforce.cpp
View File

@ -258,15 +258,15 @@ void FixAddForce::post_force(int vflag)
modify->clearstep_compute();
if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
else if (xstyle == ATOM)
else if (xstyle == ATOM && sforce)
input->variable->compute_atom(xvar,igroup,&sforce[0][0],4,0);
if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
else if (ystyle == ATOM)
else if (ystyle == ATOM && sforce)
input->variable->compute_atom(yvar,igroup,&sforce[0][1],4,0);
if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
else if (zstyle == ATOM)
else if (zstyle == ATOM && sforce)
input->variable->compute_atom(zvar,igroup,&sforce[0][2],4,0);
if (estyle == ATOM)
if (estyle == ATOM && sforce)
input->variable->compute_atom(evar,igroup,&sforce[0][3],4,0);
modify->addstep_compute(update->ntimestep + 1);

2
src/fix_ave_atom.cpp
View File

@ -351,7 +351,7 @@ void FixAveAtom::end_of_step()
// evaluate atom-style variable
} else if (which[m] == VARIABLE)
} else if (which[m] == VARIABLE && array)
input->variable->compute_atom(n,igroup,&array[0][m],nvalues,1);
}

6
src/fix_efield.cpp
View File

@ -184,13 +184,13 @@ void FixEfield::post_force(int vflag)
modify->clearstep_compute();
if (xstyle == EQUAL) ex = qe2f * input->variable->compute_equal(xvar);
else if (xstyle == ATOM)
else if (xstyle == ATOM && efield)
input->variable->compute_atom(xvar,igroup,&efield[0][0],3,0);
if (ystyle == EQUAL) ey = qe2f * input->variable->compute_equal(yvar);
else if (ystyle == ATOM)
else if (ystyle == ATOM && efield)
input->variable->compute_atom(yvar,igroup,&efield[0][1],3,0);
if (zstyle == EQUAL) ez = qe2f * input->variable->compute_equal(zvar);
else if (zstyle == ATOM)
else if (zstyle == ATOM && efield)
input->variable->compute_atom(zvar,igroup,&efield[0][2],3,0);
modify->addstep_compute(update->ntimestep + 1);

18
src/fix_move.cpp
View File

@ -576,27 +576,33 @@ void FixMove::initial_integrate(int vflag)
if (xvarstr) {
if (xvarstyle == EQUAL) dx = input->variable->compute_equal(xvar);
else input->variable->compute_atom(xvar,igroup,&displace[0][0],3,0);
else if (displace)
input->variable->compute_atom(xvar,igroup,&displace[0][0],3,0);
}
if (yvarstr) {
if (yvarstyle == EQUAL) dy = input->variable->compute_equal(yvar);
else input->variable->compute_atom(yvar,igroup,&displace[0][1],3,0);
else if (displace)
input->variable->compute_atom(yvar,igroup,&displace[0][1],3,0);
}
if (zvarstr) {
if (zvarstyle == EQUAL) dz = input->variable->compute_equal(zvar);
else input->variable->compute_atom(zvar,igroup,&displace[0][2],3,0);
else if (displace)
input->variable->compute_atom(zvar,igroup,&displace[0][2],3,0);
}
if (vxvarstr) {
if (vxvarstyle == EQUAL) vx = input->variable->compute_equal(vxvar);
else input->variable->compute_atom(vxvar,igroup,&velocity[0][0],3,0);
else if (velocity)
input->variable->compute_atom(vxvar,igroup,&velocity[0][0],3,0);
}
if (vyvarstr) {
if (vyvarstyle == EQUAL) vy = input->variable->compute_equal(vyvar);
else input->variable->compute_atom(vyvar,igroup,&velocity[0][1],3,0);
else if (velocity)
input->variable->compute_atom(vyvar,igroup,&velocity[0][1],3,0);
}
if (vzvarstr) {
if (vzvarstyle == EQUAL) vz = input->variable->compute_equal(vzvar);
else input->variable->compute_atom(vzvar,igroup,&velocity[0][2],3,0);
else if (velocity)
input->variable->compute_atom(vzvar,igroup,&velocity[0][2],3,0);
}
modify->addstep_compute(update->ntimestep + 1);

6
src/fix_setforce.cpp
View File

@ -245,13 +245,13 @@ void FixSetForce::post_force(int vflag)
modify->clearstep_compute();
if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
else if (xstyle == ATOM)
else if (xstyle == ATOM && sforce)
input->variable->compute_atom(xvar,igroup,&sforce[0][0],3,0);
if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
else if (ystyle == ATOM)
else if (ystyle == ATOM && sforce)
input->variable->compute_atom(yvar,igroup,&sforce[0][1],3,0);
if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
else if (zstyle == ATOM)
else if (zstyle == ATOM && sforce)
input->variable->compute_atom(zvar,igroup,&sforce[0][2],3,0);
modify->addstep_compute(update->ntimestep + 1);

6
src/velocity.cpp
View File

@ -465,13 +465,13 @@ void Velocity::set(int narg, char **arg)
} else {
if (xstyle == EQUAL) vx = input->variable->compute_equal(xvar);
else if (xstyle == ATOM)
else if (xstyle == ATOM && vfield)
input->variable->compute_atom(xvar,igroup,&vfield[0][0],3,0);
if (ystyle == EQUAL) vy = input->variable->compute_equal(yvar);
else if (ystyle == ATOM)
else if (ystyle == ATOM && vfield)
input->variable->compute_atom(yvar,igroup,&vfield[0][1],3,0);
if (zstyle == EQUAL) vz = input->variable->compute_equal(zvar);
else if (zstyle == ATOM)
else if (zstyle == ATOM && vfield)
input->variable->compute_atom(zvar,igroup,&vfield[0][2],3,0);
for (int i = 0; i < nlocal; i++)