Fixes "Function type U-B not implemented in ip_pert."

Fixes this bug, occuring when running free energy calculations using
the CHARMM ff. Refs #1115.

Change-Id: Ia3becd61eca93447c936bdb3297570684ae29a28

diff --git a/src/gmxlib/topsort.c b/src/gmxlib/topsort.c
index 95e9b14497a1e2ab1b4e444efa690623f2003695..373da9ddbf0bf4360ae9d7b24f409fb45e9a7183 100644 (file)
--- a/src/gmxlib/topsort.c
+++ b/src/gmxlib/topsort.c
@@ -79,6 +79,12 @@ static gmx_bool ip_pert(int ftype, const t_iparams *ip)
                      ip->restraint.up2A  != ip->restraint.up2B ||
                      ip->restraint.kA    != ip->restraint.kB);
             break;
+        case F_UREY_BRADLEY:
+            bPert = (ip->u_b.thetaA  != ip->u_b.thetaB  ||
+                     ip->u_b.kthetaA != ip->u_b.kthetaB ||
+                     ip->u_b.r13A    != ip->u_b.r13B    ||
+                     ip->u_b.kUBA    != ip->u_b.kUBB);
+            break;
         case F_PDIHS:
         case F_PIDIHS:
         case F_ANGRES: