git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2004 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MOLECULE/bond_fene.cpp

@@ -174,6 +174,21 @@ void BondFENE::coeff(int narg, char **arg)
   if (count == 0) error->all("Incorrect args for bond coefficients");
 }
 
+/* ----------------------------------------------------------------------
+   check if special_bond settings are valid
+------------------------------------------------------------------------- */
+
+void BondFENE::init_style()
+{
+  // special bonds should be 0 1 1
+
+  if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 ||
+      force->special_lj[3] != 1.0) {
+    if (comm->me == 0)
+      error->warning("Use special bonds = 0,1,1 with bond style fene");
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondFENE::equilibrium_distance(int i)

src/MOLECULE/bond_fene.h

@@ -25,6 +25,7 @@ class BondFENE : public Bond {
   ~BondFENE();
   void compute(int, int);
   void coeff(int, char **);
+  void init_style();
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);

src/MOLECULE/bond_fene_expand.cpp

@@ -182,6 +182,21 @@ void BondFENEExpand::coeff(int narg, char **arg)
   if (count == 0) error->all("Incorrect args for bond coefficients");
 }
 
+/* ----------------------------------------------------------------------
+   check if special_bond settings are valid
+------------------------------------------------------------------------- */
+
+void BondFENEExpand::init_style()
+{
+  // special bonds should be 0 1 1
+
+  if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 ||
+      force->special_lj[3] != 1.0) {
+    if (comm->me == 0)
+      error->warning("Use special bonds = 0,1,1 with bond style fene/expand");
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondFENEExpand::equilibrium_distance(int i)

src/MOLECULE/bond_fene_expand.h

@@ -25,6 +25,7 @@ class BondFENEExpand : public Bond {
   ~BondFENEExpand();
   void compute(int, int);
   void coeff(int, char **);
+  void init_style();
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);