git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9752 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/CLASS2/bond_class2.cpp

@@ -195,6 +195,16 @@ void BondClass2::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondClass2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",i,r0[i],k2[i],k3[i],k4[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondClass2::single(int type, double rsq, int i, int j, double &fforce)

src/CLASS2/bond_class2.h

@@ -34,6 +34,7 @@ class BondClass2 : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, double, int, int, double &);
 
  protected:

src/MOLECULE/bond_fene.cpp

@@ -29,7 +29,6 @@ using namespace LAMMPS_NS;
 
 BondFENE::BondFENE(LAMMPS *lmp) : Bond(lmp)
 {
-  writedata = 1;
   TWO_1_3 = pow(2.0,(1.0/3.0));
 }
 

src/MOLECULE/bond_fene_expand.cpp

@@ -240,6 +240,16 @@ void BondFENEExpand::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondFENEExpand::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g %g %g %g\n",i,k[i],r0[i],epsilon[i],sigma[i],shift[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondFENEExpand::single(int type, double rsq, int i, int j,

src/MOLECULE/bond_fene_expand.h

@@ -35,6 +35,7 @@ class BondFENEExpand : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, double, int, int, double &);
 
  protected:

src/MOLECULE/bond_harmonic.cpp

@@ -174,6 +174,16 @@ void BondHarmonic::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondHarmonic::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g\n",i,k[i],r0[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondHarmonic::single(int type, double rsq, int i, int j,

src/MOLECULE/bond_harmonic.h

@@ -34,6 +34,7 @@ class BondHarmonic : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, double, int, int, double &);
 
  protected:

src/MOLECULE/bond_morse.cpp

@@ -184,6 +184,16 @@ void BondMorse::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondMorse::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,d0[i],alpha[i],r0[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondMorse::single(int type, double rsq, int i, int j,

src/MOLECULE/bond_morse.h

@@ -34,6 +34,7 @@ class BondMorse : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, double, int, int, double &);
 
  protected:

src/MOLECULE/bond_nonlinear.cpp

@@ -179,6 +179,16 @@ void BondNonlinear::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondNonlinear::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i],r0[i],lamda[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondNonlinear::single(int type, double rsq, int i, int j,

src/MOLECULE/bond_nonlinear.h

@@ -34,6 +34,7 @@ class BondNonlinear : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, double, int, int, double &);
 
  protected:

src/MOLECULE/bond_quartic.cpp

@@ -293,6 +293,15 @@ void BondQuartic::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondQuartic::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g %g %g %g\n",i,k[i],b1[i],b2[i],rc[i],u0[i]);
+}
 
 /* ---------------------------------------------------------------------- */
 

src/MOLECULE/bond_quartic.h

@@ -35,6 +35,7 @@ class BondQuartic : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, double, int, int, double &);
 
  protected:

src/MOLECULE/bond_table.cpp

@@ -37,6 +37,7 @@ enum{LINEAR,SPLINE};
 
 BondTable::BondTable(LAMMPS *lmp) : Bond(lmp)
 {
+  writedata = 0;
   ntables = 0;
   tables = NULL;
 }

src/bond.cpp

@@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
 Bond::Bond(LAMMPS *lmp) : Pointers(lmp)
 {
   energy = 0.0;
-  writedata = 0;
+  writedata = 1;
 
   allocated = 0;
   suffix_flag = Suffix::NONE;

src/bond_hybrid.cpp

@@ -31,6 +31,7 @@ using namespace LAMMPS_NS;
 
 BondHybrid::BondHybrid(LAMMPS *lmp) : Bond(lmp)
 {
+  writedata = 0;
   nstyles = 0;
 }