[ViewVC] Diff of: OpenMD/branches/development/src/nonbonded/GB.cpp

Comparing branches/development/src/nonbonded/GB.cpp (file contents):
Revision 1504 by gezelter, Sat Oct 2 19:53:32 2010 UTC vs.
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC

+    return;
-+
-+
+  RealType GB::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) {
-+
+    if (!initialized_) initialize();
-+
-+
+    RealType cut = 0.0;
-+
-+
+    if (at1->isGayBerne()) {
-+
+      GayBerneParam gb1 = getGayBerneParam(at1);
-+
+      RealType d1 = gb1.GB_d;
-+
+      RealType l1 = gb1.GB_l;
-+
+      // sigma is actually sqrt(2)*l  for prolate ellipsoids
-+
+      cut = max(cut, 2.5 * sqrt(2.0) * max(d1, l1));
-+
+    } else if (at1->isLennardJones()) {
-+
+      cut = max(cut, 2.5 * getLJSigma(at1));
-+
+    }
-+
-+
+    if (at2->isGayBerne()) {
-+
+      GayBerneParam gb2 = getGayBerneParam(at2);
-+
+      RealType d2 = gb2.GB_d;
-+
+      RealType l2 = gb2.GB_l;
-+
+      cut = max(cut, 2.5 * sqrt(2.0) * max(d2, l2));
-+
+    } else if (at1->isLennardJones()) {
-+
+      cut = max(cut, 2.5 * getLJSigma(at2));
-+
+    }
-+
-+
+    return cut;
-+
+  }

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines