git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-CG-CMM/pair_lj_sdk.cpp

@@ -45,6 +45,7 @@ PairLJSDK::PairLJSDK(LAMMPS *lmp) : Pair(lmp)
 {
   respa_enable = 0;
   single_enable = 1;
+  writedata = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -428,6 +429,28 @@ void PairLJSDK::read_restart_settings(FILE *fp)
   MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
 }
 
+/* ----------------------------------------------------------------------
+   lj/sdk does not support per atom type output with mixing
+------------------------------------------------------------------------- */
+
+void PairLJSDK::write_data(FILE *)
+{
+  error->one(FLERR, "Pair style lj/sdk requires using "
+             "write_data with the 'pair ij' option");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJSDK::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %s %g %g %g\n",i,j,lj_type_list[lj_type[i][j]],
+              epsilon[i][j],sigma[i][j],cut[i][j]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double PairLJSDK::single(int, int, int itype, int jtype, double rsq,

src/USER-CG-CMM/pair_lj_sdk.h

@@ -42,6 +42,8 @@ class PairLJSDK : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
   double single(int, int, int, int, double, double, double, double &);
   void *extract(const char *, int &);
   virtual double memory_usage();

src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp

@@ -54,6 +54,7 @@ PairLJSDKCoulLong::PairLJSDKCoulLong(LAMMPS *lmp) : Pair(lmp)
 {
   ewaldflag = pppmflag = 1;
   respa_enable = 0;
+  writedata = 1;
   ftable = NULL;
 }
 
@@ -636,6 +637,28 @@ void PairLJSDKCoulLong::read_restart_settings(FILE *fp)
   MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
 }
 
+/* ----------------------------------------------------------------------
+   lj/sdk does not support per atom type output with mixing
+------------------------------------------------------------------------- */
+
+void PairLJSDKCoulLong::write_data(FILE *)
+{
+  error->one(FLERR, "Pair style lj/sdk/coul/* requires using "
+             "write_data with the 'pair ij' option");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJSDKCoulLong::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %s %g %g %g\n",i,j,lj_type_list[lj_type[i][j]],
+              epsilon[i][j],sigma[i][j],cut_lj[i][j]);
+}
+
 /* ----------------------------------------------------------------------
    free memory for tables used in pair computations
 ------------------------------------------------------------------------- */

src/USER-CG-CMM/pair_lj_sdk_coul_long.h

@@ -40,6 +40,8 @@ class PairLJSDKCoulLong : public Pair {
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
   virtual void write_restart_settings(FILE *);
   virtual void read_restart_settings(FILE *);
   virtual double single(int, int, int, int, double, double, double, double &);