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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9765 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-08 23:38:11 +00:00
parent b6df7c873b
commit 601ca515e6
13 changed files with 70 additions and 6 deletions
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19
src/CLASS2/angle_class2.cpp
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@ -403,6 +403,25 @@ void AngleClass2::read_restart(FILE *fp)
for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void AngleClass2::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp,"%d %g %g %g %g\n",
i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i]);
fprintf(fp,"\nBondBond Coeffs\n\n");
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp,"%d %g %g %g\n",i,bb_k[i],bb_r1[i],bb_r2[i]);
fprintf(fp,"\nBondAngle Coeffs\n\n");
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp,"%d %g %g %g %gx\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]);
}
/* ---------------------------------------------------------------------- */
double AngleClass2::single(int type, int i1, int i2, int i3)