Fix invalid result when dihedral quadratic angle is > pi or < -pi

2020-12-01 09:21:12 +01:00
parent 5ea9d97024
commit 5a00d3c157
2 changed files with 6 additions and 0 deletions
--- a/src/USER-MISC/dihedral_quadratic.cpp
+++ b/src/USER-MISC/dihedral_quadratic.cpp
@ -195,6 +195,8 @@ void DihedralQuadratic::compute(int eflag, int vflag)
    siinv = 1.0/si;

    double dphi = phi-phi0[type];
+    if (dphi > MY_PI) dphi -= 2*MY_PI;
+    else if (dphi < -MY_PI) dphi += 2*MY_PI;
    p = k[type]*dphi;
    pd = - 2.0 * p * siinv;
    p = p * dphi;