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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-01-02 19:24:46 +00:00
parent 428ca84042
commit b2e9f7dc10
145 changed files with 2801 additions and 2615 deletions
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15
src/pair_soft.cpp
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@ -326,20 +326,17 @@ void PairSoft::read_restart_settings(FILE *fp)
/* ---------------------------------------------------------------------- */
void PairSoft::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj, int eflag,
One &one)
double PairSoft::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
double r,arg,philj;
r = sqrt(rsq);
arg = PI*r/cut[itype][jtype];
one.fforce = factor_lj * prefactor[itype][jtype] *
fforce = factor_lj * prefactor[itype][jtype] *
sin(arg) * PI/cut[itype][jtype]/r;
if (eflag) {
philj = prefactor[itype][jtype] * (1.0+cos(arg));
one.eng_vdwl = factor_lj*philj;
one.eng_coul = 0.0;
}
philj = prefactor[itype][jtype] * (1.0+cos(arg));
return factor_lj*philj;
}