modifications in dihedral & dihedral_hybrid

src/dihedral.cpp

@@ -33,6 +33,7 @@ Dihedral::Dihedral(LAMMPS *_lmp) : Pointers(_lmp)
 {
   energy = 0.0;
   writedata = 0;
+  reinitflag = 1;
 
   allocated = 0;
   suffix_flag = Suffix::NONE;
@@ -428,3 +429,15 @@ double Dihedral::memory_usage()
   bytes += (double) comm->nthreads * maxcvatom * 9 * sizeof(double);
   return bytes;
 }
+
+/* -----------------------------------------------------------------------
+   reset all type-based dihedral params via init()
+-------------------------------------------------------------------------- */
+
+void Dihedral::reinit()
+{
+  if (!reinitflag)
+    error->all(FLERR, "Fix adapt interface to this dihedral style not supported");
+
+  init();
+}

src/dihedral.h

@@ -37,6 +37,9 @@ class Dihedral : protected Pointers {
                              // CENTROID_AVAIL = different and implemented
                              // CENTROID_NOTAVAIL = different, not yet implemented
 
+  int reinitflag;            // 0 if not compatible with fix adapt
+                             // extract() method may still need to be added
+
   // KOKKOS host/device flag and data masks
 
   ExecutionSpace execution_space;
@@ -62,6 +65,8 @@ class Dihedral : protected Pointers {
     du = 0.0;
     du2 = 0.0;
   }
+  virtual void *extract(const char *, int &) { return nullptr; }
+  void reinit();
 
  protected:
   int suffix_flag;    // suffix compatibility flag

src/dihedral_hybrid.cpp

@@ -326,6 +326,14 @@ void DihedralHybrid::init_style()
     if (styles[m]) styles[m]->init_style();
 }
 
+/* ---------------------------------------------------------------------- */
+
+int DihedralHybrid::check_itype(int itype, char *substyle)
+{
+  if (strcmp(keywords[map[itype]], substyle) == 0) return 1;
+  return 0;
+}
+
 /* ----------------------------------------------------------------------
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */

src/dihedral_hybrid.h

@@ -40,6 +40,8 @@ class DihedralHybrid : public Dihedral {
   void read_restart(FILE *) override;
   double memory_usage() override;
 
+  int check_itype(int, char *);
+
  protected:
   int *map;    // which style each dihedral type points to