When new bonds are created, angles of type X-##-## (## is pi-anchor) should not be...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@326 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Molecule.c b/MolLib/Molecule.c
index ecaefc0..0d81187 100755 (executable)
--- a/MolLib/Molecule.c
+++ b/MolLib/Molecule.c
@@ -7881,12 +7881,17 @@ MoleculeAddBonds(Molecule *mp, Int nbonds, const Int *bonds, IntGroup *where, In
                                                temp[2] = cp1[k];
                                                if (temp[2] == temp[0])
                                                        continue;
+                                               ap3 = ATOM_AT_INDEX(mp->atoms, temp[2]);
+                                               if (ap3->anchor != NULL) {
+                                                       /*  Avoid X-anchor-anchor angle (anchor-X-anchor is allowed)  */
+                                                       if ((j < 2 && ap2->anchor != NULL) || (j >= 2 && ap1->anchor != NULL))
+                                                               continue;
+                                               }
                                                if (AssignArray(&angles, &nangles, sizeof(Int) * 3, nangles, temp) == NULL)
                                                        goto panic;
                                                /*  Dihedrals N1-N2-X-X or N2-N1-X-X  */
                                                if (j == 1 || j == 3)
                                                        continue;
-                                               ap3 = ATOM_AT_INDEX(mp->atoms, temp[2]);
                                                cp2 = AtomConnectData(&ap3->connect);
                                                for (kk = 0; kk < ap3->connect.count; kk++) {
                                                        temp[3] = cp2[kk];