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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9764 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-08 23:38:00 +00:00
parent 5563cb6124
commit b6df7c873b
14 changed files with 72 additions and 3 deletions
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16
src/USER-MISC/angle_quartic.cpp
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@ -112,7 +112,8 @@ void AngleQuartic::compute(int eflag, int vflag)
dtheta = acos(c) - theta0[type];
dtheta2 = dtheta * dtheta;
dtheta3 = dtheta2 * dtheta;
tk = 2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 4.0 * k4[type] * dtheta3;
tk = 2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 +
4.0 * k4[type] * dtheta3;
if (eflag) {
dtheta4 = dtheta3 * dtheta;
@ -245,6 +246,16 @@ void AngleQuartic::read_restart(FILE *fp)
for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
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);
}
/* ---------------------------------------------------------------------- */
double AngleQuartic::single(int type, int i1, int i2, int i3)
@ -272,6 +283,7 @@ double AngleQuartic::single(int type, int i1, int i2, int i3)
double dtheta2 = dtheta * dtheta;
double dtheta3 = dtheta2 * dtheta;
double dtheta4 = dtheta3 * dtheta;
double tk = 2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 4.0 * k4[type] * dtheta3;
double tk = 2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 +
4.0 * k4[type] * dtheta3;
return k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4;
}