jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1767 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-04-22 00:37:22 +00:00
parent fdc43ed484
commit 2966085b0c
2 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/CLASS2/angle_class2.cpp
View File

@ -154,7 +154,7 @@ void AngleClass2::compute(int eflag, int vflag)
tk2 = bb_k[type] * dr2;
f1[0] -= delx1*tk2/r1;
f1[2] -= dely1*tk2/r1;
f1[1] -= dely1*tk2/r1;
f1[2] -= delz1*tk2/r1;
f3[0] -= delx2*tk1/r2;
@ -194,7 +194,7 @@ void AngleClass2::compute(int eflag, int vflag)
b2 = ba_k2[type] * dtheta / r2;
f1[0] -= vx11 + b1*delx1 + vx12;
f1[2] -= vy11 + b1*dely1 + vy12;
f1[1] -= vy11 + b1*dely1 + vy12;
f1[2] -= vz11 + b1*delz1 + vz12;
f3[0] -= vx21 + b2*delx2 + vx22;

3
src/compute_temp_sphere.cpp
View File

@ -37,6 +37,9 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
if (narg != 3 && narg != 4)
error->all("Illegal compute temp/sphere command");
if (!atom->omega_flag)
error->all("Compute temp/sphere requires atom attribute omega");
scalar_flag = vector_flag = 1;
size_vector = 6;
extscalar = 0;