Merge pull request #1584 from akohlmey/bonded-hybrid-restart

Correct restarting of bonded hybrid styles for table styles

doc/src/angle_table.txt

@@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively.
 
 :line
 
+[Restart info:]
+
+This angle style writes the settings for the "angle_style table"
+command to "binary restart files"_restart.html, so a angle_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+angle_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the

doc/src/bond_table.txt

@@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively.
 
 :line
 
+[Restart info:]
+
+This bond style writes the settings for the "bond_style table"
+command to "binary restart files"_restart.html, so a bond_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+bond_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the MOLECULE

doc/src/dihedral_table.txt

@@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the
 See the "Speed packages"_Speed_packages.html doc page for more
 instructions on how to use the accelerated styles effectively.
 
+[Restart info:]
+
+This dihedral style writes the settings for the "dihedral_style table"
+command to "binary restart files"_restart.html, so a dihedral_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+dihedral_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the

doc/src/dihedral_table_cut.txt

@@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated
 potential. LAMMPS reads the file section by section until it finds one
 that matches the specified keyword.
 
+[Restart info:]
+
+This dihedral style writes the settings for the "dihedral_style table/cut"
+command to "binary restart files"_restart.html, so a dihedral_style
+command does not need to specified in an input script that reads a
+restart file.  However, the coefficient information is not stored in
+the restart file, since it is tabulated in the potential files.  Thus,
+dihedral_coeff commands do need to be specified in the restart input
+script.
+
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the

src/MOLECULE/angle_table.cpp

@@ -278,8 +278,7 @@ double AngleTable::equilibrium_angle(int i)
 
 void AngleTable::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -287,6 +286,26 @@ void AngleTable::write_restart(FILE *fp)
  ------------------------------------------------------------------------- */
 
 void AngleTable::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+ ------------------------------------------------------------------------- */
+
+void AngleTable::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+    proc 0 reads from restart file, bcasts
+ ------------------------------------------------------------------------- */
+
+void AngleTable::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
@@ -294,8 +313,6 @@ void AngleTable::read_restart(FILE *fp)
   }
   MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
   MPI_Bcast(&tablength,1,MPI_INT,0,world);
-
-  allocate();
 }
 
 /* ---------------------------------------------------------------------- */

src/MOLECULE/angle_table.h

@@ -35,6 +35,8 @@ class AngleTable : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double single(int, int, int, int);
 
  protected:

src/MOLECULE/bond_table.cpp

@@ -222,8 +222,7 @@ double BondTable::equilibrium_distance(int i)
 
 void BondTable::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -231,6 +230,26 @@ void BondTable::write_restart(FILE *fp)
  ------------------------------------------------------------------------- */
 
 void BondTable::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+ ------------------------------------------------------------------------- */
+
+void BondTable::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+    proc 0 reads from restart file, bcasts
+ ------------------------------------------------------------------------- */
+
+void BondTable::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
@@ -238,8 +257,6 @@ void BondTable::read_restart(FILE *fp)
   }
   MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
   MPI_Bcast(&tablength,1,MPI_INT,0,world);
-
-  allocate();
 }
 
 /* ---------------------------------------------------------------------- */

src/MOLECULE/bond_table.h

@@ -35,6 +35,8 @@ class BondTable : public Bond {
   double equilibrium_distance(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double single(int, double, int, int, double &);
 
  protected:

src/USER-MISC/dihedral_table.cpp

@@ -1012,8 +1012,7 @@ void DihedralTable::coeff(int narg, char **arg)
 
 void DihedralTable::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1021,6 +1020,27 @@ void DihedralTable::write_restart(FILE *fp)
  ------------------------------------------------------------------------- */
 
 void DihedralTable::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+ ------------------------------------------------------------------------- */
+
+void DihedralTable::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+    proc 0 reads from restart file, bcasts
+ ------------------------------------------------------------------------- */
+
+void DihedralTable::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
@@ -1029,8 +1049,6 @@ void DihedralTable::read_restart(FILE *fp)
 
   MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
   MPI_Bcast(&tablength,1,MPI_INT,0,world);
-
-  allocate();
 }
 
 

src/USER-MISC/dihedral_table.h

@@ -36,6 +36,8 @@ class DihedralTable : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double single(int type, int i1, int i2, int i3, int i4);
 
  protected:

src/USER-MISC/dihedral_table_cut.cpp

@@ -1003,8 +1003,7 @@ void DihedralTableCut::coeff(int narg, char **arg)
 
 void DihedralTableCut::write_restart(FILE *fp)
 {
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
+  write_restart_settings(fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -1013,8 +1012,26 @@ void DihedralTableCut::write_restart(FILE *fp)
 
 void DihedralTableCut::read_restart(FILE *fp)
 {
+  read_restart_settings(fp);
   allocate();
+}
 
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void DihedralTableCut::write_restart_settings(FILE *fp)
+{
+  fwrite(&tabstyle,sizeof(int),1,fp);
+  fwrite(&tablength,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void DihedralTableCut::read_restart_settings(FILE *fp)
+{
   if (comm->me == 0) {
     fread(&tabstyle,sizeof(int),1,fp);
     fread(&tablength,sizeof(int),1,fp);

src/USER-MISC/dihedral_table_cut.h

@@ -33,6 +33,8 @@ class DihedralTableCut : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
 
  protected:
   double *aat_k,*aat_theta0_1,*aat_theta0_2;

src/angle.h

@@ -46,6 +46,8 @@ class Angle : protected Pointers {
   virtual double equilibrium_angle(int) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double single(int, int, int, int) = 0;
   virtual double memory_usage();

src/angle_hybrid.cpp

@@ -324,6 +324,7 @@ void AngleHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -349,6 +350,7 @@ void AngleHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_angle(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 

src/bond.h

@@ -48,6 +48,8 @@ class Bond : protected Pointers {
   virtual double equilibrium_distance(int) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double single(int, double, int, int, double &) = 0;
   virtual double memory_usage();

src/bond_hybrid.cpp

@@ -325,6 +325,7 @@ void BondHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -350,6 +351,7 @@ void BondHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_bond(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 

src/dihedral.h

@@ -45,6 +45,8 @@ class Dihedral : protected Pointers {
   virtual void coeff(int, char **) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double memory_usage();
 

src/dihedral_hybrid.cpp

@@ -309,6 +309,7 @@ void DihedralHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -334,6 +335,7 @@ void DihedralHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_dihedral(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 

src/improper.h

@@ -45,6 +45,8 @@ class Improper : protected Pointers {
   virtual void coeff(int, char **) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double memory_usage();
 

src/improper_hybrid.cpp

@@ -306,6 +306,7 @@ void ImproperHybrid::write_restart(FILE *fp)
     n = strlen(keywords[m]) + 1;
     fwrite(&n,sizeof(int),1,fp);
     fwrite(keywords[m],sizeof(char),n,fp);
+    styles[m]->write_restart_settings(fp);
   }
 }
 
@@ -331,6 +332,7 @@ void ImproperHybrid::read_restart(FILE *fp)
     if (me == 0) fread(keywords[m],sizeof(char),n,fp);
     MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
     styles[m] = force->new_improper(keywords[m],0,dummy);
+    styles[m]->read_restart_settings(fp);
   }
 }
 

src/pair.h

@@ -61,7 +61,7 @@ class Pair : protected Pointers {
   int dispersionflag;            // 1 if compatible with LJ/dispersion solver
   int tip4pflag;                 // 1 if compatible with TIP4P solver
   int dipoleflag;                // 1 if compatible with dipole solver
-  int spinflag;			 // 1 if compatible with spin solver
+  int spinflag;                  // 1 if compatible with spin solver
   int reinitflag;                // 1 if compatible with fix adapt and alike
 
   int tail_flag;                 // pair_modify flag for LJ tail correction