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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11054 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-11-25 16:02:48 +00:00
parent 5618d58184
commit 1f844fd910
7 changed files with 33 additions and 5 deletions
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4
src/USER-MISC/angle_quartic.cpp
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@ -120,7 +120,7 @@ void AngleQuartic::compute(int eflag, int vflag)
eangle = k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4;
}
a = -2.0 * tk * s;
a = -tk * s;
a11 = a*c / rsq1;
a12 = -a / (r1*r2);
a22 = a*c / rsq2;
@ -253,7 +253,7 @@ void AngleQuartic::read_restart(FILE *fp)
void AngleQuartic::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp,"%d %g %g %g %g\n",i,k2[i],k3[i],k4[i],theta0[i]/MY_PI*180.0);
fprintf(fp,"%d %g %g %g %g\n",i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i]);
}
/* ---------------------------------------------------------------------- */