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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8391 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-25 16:42:20 +00:00
parent bee842bed7
commit e8ff810ee7
78 changed files with 396 additions and 474 deletions
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4
src/USER-MISC/bond_harmonic_shift.cpp
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@ -71,7 +71,6 @@ void BondHarmonicShift::compute(int eflag, int vflag)
delx = x[i1][0] - x[i2][0];
dely = x[i1][1] - x[i2][1];
delz = x[i1][2] - x[i2][2];
domain->minimum_image(delx,dely,delz);
rsq = delx*delx + dely*dely + delz*delz;
r = sqrt(rsq);
@ -84,7 +83,8 @@ void BondHarmonicShift::compute(int eflag, int vflag)
if (r > 0.0) fbond = -2.0*rk/r;
else fbond = 0.0;
if (eflag) ebond = k[type]*(dr*dr -(r0[type]-r1[type])*(r0[type]-r1[type]) );
if (eflag)
ebond = k[type]*(dr*dr -(r0[type]-r1[type])*(r0[type]-r1[type]) );
// apply force to each of 2 atoms