refactor dump code to no longer need access to internal Modify class data

src/VTK/dump_vtk.cpp

@@ -2096,7 +2096,7 @@ int DumpVTK::modify_param(int narg, char **arg)
     if (refreshflag) error->all(FLERR,"Dump_modify can only have one refresh");
 
     refreshflag = 1;
-    refresh = argi.copy_name();
+    idrefresh = argi.copy_name();
     return 2;
   }
 

src/dump.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -38,16 +37,16 @@ using namespace LAMMPS_NS;
 Dump *Dump::dumpptr;
 #endif
 
-#define BIG 1.0e20
+static constexpr double BIG = 1.0e20;
-#define EPSILON 1.0e-6
+static constexpr double EPSILON = 1.0e-6;
 
 enum { ASCEND, DESCEND };
 
 /* ---------------------------------------------------------------------- */
 
 Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) :
-    Pointers(lmp), multiname(nullptr), refresh(nullptr), skipvar(nullptr), format(nullptr),
+    Pointers(lmp), multiname(nullptr), idrefresh(nullptr), irefresh(nullptr), skipvar(nullptr),
-    format_default(nullptr), format_line_user(nullptr), format_float_user(nullptr),
+    format(nullptr), format_default(nullptr), format_line_user(nullptr), format_float_user(nullptr),
     format_int_user(nullptr), format_bigint_user(nullptr), format_column_user(nullptr), fp(nullptr),
     nameslist(nullptr), buf(nullptr), sbuf(nullptr), ids(nullptr), bufsort(nullptr),
     idsort(nullptr), index(nullptr), proclist(nullptr), xpbc(nullptr), vpbc(nullptr),
@@ -119,21 +118,21 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) :
   fileproc = 0;
 
   char *ptr;
-  if ((ptr = strchr(filename,'%'))) {
+  if ((ptr = strchr(filename, '%'))) {
     multiproc = 1;
     nclusterprocs = 1;
     filewriter = 1;
     fileproc = me;
-    MPI_Comm_split(world,me,0,&clustercomm);
+    MPI_Comm_split(world, me, 0, &clustercomm);
     *ptr = '\0';
-    multiname = utils::strdup(fmt::format("{}{}{}", filename, me, ptr+1));
+    multiname = utils::strdup(fmt::format("{}{}{}", filename, me, ptr + 1));
     *ptr = '%';
   }
 
-  if (strchr(filename,'*')) multifile = 1;
+  if (strchr(filename, '*')) multifile = 1;
 
-  if (utils::strmatch(filename, "\\.bin$")
+  if (utils::strmatch(filename, "\\.bin$") || utils::strmatch(filename, "\\.lammpsbin$"))
-      || utils::strmatch(filename, "\\.lammpsbin$")) binary = 1;
+    binary = 1;
   if (platform::has_compress_extension(filename)) compressed = 1;
 }
 
@@ -153,7 +152,7 @@ Dump::~Dump()
   delete[] format_int_user;
   delete[] format_bigint_user;
 
-  delete[] refresh;
+  delete[] idrefresh;
   delete[] skipvar;
 
   // format_column_user is deallocated by child classes that use it
@@ -179,8 +178,7 @@ Dump::~Dump()
   // delete storage for caching file names
 
   if (maxfiles > 0) {
-    for (int idx=0; idx < numfiles; ++idx)
+    for (int idx = 0; idx < numfiles; ++idx) delete[] nameslist[idx];
-      delete[] nameslist[idx];
     delete[] nameslist;
   }
 
@@ -196,6 +194,8 @@ Dump::~Dump()
   }
 }
 
+// clang-format off
+
 /* ---------------------------------------------------------------------- */
 
 void Dump::init()
@@ -288,11 +288,8 @@ void Dump::init()
   // search for refresh compute specified by dump_modify refresh
 
   if (refreshflag) {
-    int icompute;
+    irefresh = modify->get_compute_by_id(idrefresh);
-    for (icompute = 0; icompute < modify->ncompute; icompute++)
+    if (!irefresh) error->all(FLERR,"Dump could not find refresh compute ID {}", idrefresh);
-      if (strcmp(refresh,modify->compute[icompute]->id) == 0) break;
-    if (icompute < modify->ncompute) irefresh = icompute;
-    else error->all(FLERR,"Dump could not find refresh compute ID");
   }
 
   // if skipflag, check skip variable
@@ -531,7 +528,7 @@ void Dump::write()
   // trigger post-dump refresh by specified compute
   // currently used for incremental dump files
 
-  if (refreshflag) modify->compute[irefresh]->refresh();
+  if (refreshflag) irefresh->refresh();
 
   if (filewriter && fp != nullptr) write_footer();
 

src/dump.h

@@ -19,6 +19,7 @@
 #include <map>
 
 namespace LAMMPS_NS {
+class Compute;
 
 class Dump : protected Pointers {
   friend class Output;
@@ -45,15 +46,9 @@ class Dump : protected Pointers {
   void init();
   virtual void write();
 
-  virtual int pack_forward_comm(int, int *, double *, int, int *)
+  virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; }
-  {
-    return 0;
-  }
   virtual void unpack_forward_comm(int, int, double *) {}
-  virtual int pack_reverse_comm(int, int, double *)
+  virtual int pack_reverse_comm(int, int, double *) { return 0; }
-  {
-    return 0;
-  }
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
   void modify_params(int, char **);
@@ -94,9 +89,9 @@ class Dump : protected Pointers {
 
   bigint delaystep;
 
-  int refreshflag;    // 1 if dump_modify refresh specified
+  int refreshflag;      // 1 if dump_modify refresh specified
-  char *refresh;      // compute ID to invoke refresh() on
+  char *idrefresh;      // compute ID to invoke refresh() on
-  int irefresh;       // index of compute
+  Compute *irefresh;    // index of compute
 
   int skipflag;     // 1 if skip condition defined
   char *skipvar;    // name of variable to check for skip condition
@@ -158,17 +153,11 @@ class Dump : protected Pointers {
 
   virtual void init_style() = 0;
   virtual void openfile();
-  virtual int modify_param(int, char **)
+  virtual int modify_param(int, char **) { return 0; }
-  {
-    return 0;
-  }
   virtual void write_header(bigint) = 0;
   virtual int count();
   virtual void pack(tagint *) = 0;
-  virtual int convert_string(int, double *)
+  virtual int convert_string(int, double *) { return 0; }
-  {
-    return 0;
-  }
   virtual void write_data(int, double *) = 0;
   virtual void write_footer() {}
 

src/dump_custom.cpp

@@ -1768,7 +1768,7 @@ int DumpCustom::modify_param(int narg, char **arg)
     if (refreshflag) error->all(FLERR,"Dump_modify can only have one refresh");
 
     refreshflag = 1;
-    refresh = argi.copy_name();
+    idrefresh = argi.copy_name();
     return 2;
   }