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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8208 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-01 19:38:10 +00:00
parent 611e614170
commit 4990f2e53d
39 changed files with 186 additions and 185 deletions
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4
src/USER-MISC/improper_ring.cpp
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@ -174,7 +174,7 @@ void ImproperRing::compute(int eflag, int vflag)
/* Append the current angle to the sum of angle differences. */
angle_summer += (bend_angle[icomb] - chi[type]);
}
if (eflag) eimproper = (1.0/6.0) *k[type] * pow(angle_summer,6);
if (eflag) eimproper = (1.0/6.0) *k[type] * pow(angle_summer,6.0);
/*
printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
// printf("The coordinates of the first: %f, %f, %f.\n", x[i1][0], x[i1][1], x[i1][2]);
@ -188,7 +188,7 @@ void ImproperRing::compute(int eflag, int vflag)
/* Force calculation acting on all atoms.
Calculate the derivatives of the potential. */
angfac = k[type] * pow(angle_summer,5);
angfac = k[type] * pow(angle_summer,5.0);
f1[0] = 0.0; f1[1] = 0.0; f1[2] = 0.0;
f3[0] = 0.0; f3[1] = 0.0; f3[2] = 0.0;