add code to allow reporting which styles are part of what package

src/.gitignore

@@ -5,6 +5,7 @@
 /lmp_*
 
 /style_*.h
+/packages_*.h
 /lmpinstalledpkgs.h
 /lmpgitversion.h
 

src/lammps.cpp

@@ -14,6 +14,8 @@
 #include <mpi.h>
 #include <cstring>
 #include <cctype>
+#include <map>
+#include <string>
 #include "lammps.h"
 #include "style_angle.h"
 #include "style_atom.h"
@@ -54,10 +56,29 @@
 #include "lmpinstalledpkgs.h"
 #include "lmpgitversion.h"
 
-using namespace LAMMPS_NS;
-
 static void print_style(FILE *fp, const char *str, int &pos);
 
+struct LAMMPS_NS::package_styles_lists {
+  std::map<std::string,std::string> angle_styles;
+  std::map<std::string,std::string> atom_styles;
+  std::map<std::string,std::string> body_styles;
+  std::map<std::string,std::string> bond_styles;
+  std::map<std::string,std::string> command_styles;
+  std::map<std::string,std::string> compute_styles;
+  std::map<std::string,std::string> dihedral_styles;
+  std::map<std::string,std::string> dump_styles;
+  std::map<std::string,std::string> fix_styles;
+  std::map<std::string,std::string> improper_styles;
+  std::map<std::string,std::string> integrate_styles;
+  std::map<std::string,std::string> kspace_styles;
+  std::map<std::string,std::string> minimize_styles;
+  std::map<std::string,std::string> pair_styles;
+  std::map<std::string,std::string> reader_styles;
+  std::map<std::string,std::string> region_styles;
+};
+
+using namespace LAMMPS_NS;
+
 /* ----------------------------------------------------------------------
    start up LAMMPS
    allocate fundamental classes (memory, error, universe, input)
@@ -86,6 +107,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
 
   initclock = MPI_Wtime();
 
+  init_pkg_lists();
+  
   // check if -mpi is first arg
   // if so, then 2 apps were launched with one mpirun command
   //   this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS
@@ -693,6 +716,8 @@ LAMMPS::~LAMMPS()
   delete universe;
   delete error;
   delete memory;
+
+  delete pkg_lists;
 }
 
 /* ----------------------------------------------------------------------
@@ -867,6 +892,149 @@ void LAMMPS::destroy()
   python = NULL;
 }
 
+/* ----------------------------------------------------------------------
+   initialize lists of styles in packages
+------------------------------------------------------------------------- */
+
+void LAMMPS::init_pkg_lists()
+{
+  pkg_lists = new package_styles_lists;
+#define PACKAGE "UNKNOWN"
+#define ANGLE_CLASS
+#define AngleStyle(key,Class)                   \
+  pkg_lists->angle_styles[#key] = PACKAGE;
+#include "packages_angle.h"
+#undef AngleStyle
+#undef ANGLE_CLASS
+#define ATOM_CLASS
+#define AtomStyle(key,Class)                    \
+  pkg_lists->atom_styles[#key] = PACKAGE;
+#include "packages_atom.h"
+#undef AtomStyle
+#undef ATOM_CLASS
+#define BODY_CLASS
+#define BodyStyle(key,Class)                    \
+  pkg_lists->body_styles[#key] = PACKAGE;
+#include "packages_body.h"
+#undef BodyStyle
+#undef BODY_CLASS
+#define BOND_CLASS
+#define BondStyle(key,Class)                    \
+  pkg_lists->bond_styles[#key] = PACKAGE;
+#include "packages_bond.h"
+#undef BondStyle
+#undef BOND_CLASS
+#define COMMAND_CLASS
+#define CommandStyle(key,Class)                 \
+  pkg_lists->command_styles[#key] = PACKAGE;
+#include "packages_command.h"
+#undef CommandStyle
+#undef COMMAND_CLASS
+#define COMPUTE_CLASS
+#define ComputeStyle(key,Class)                 \
+  pkg_lists->compute_styles[#key] = PACKAGE;
+#include "packages_compute.h"
+#undef ComputeStyle
+#undef COMPUTE_CLASS
+#define DIHEDRAL_CLASS
+#define DihedralStyle(key,Class)                \
+  pkg_lists->dihedral_styles[#key] = PACKAGE;
+#include "packages_dihedral.h"
+#undef DihedralStyle
+#undef DIHEDRAL_CLASS
+#define DUMP_CLASS
+#define DumpStyle(key,Class)                    \
+  pkg_lists->dump_styles[#key] = PACKAGE;
+#include "packages_dump.h"
+#undef DumpStyle
+#undef DUMP_CLASS
+#define FIX_CLASS
+#define FixStyle(key,Class)                     \
+  pkg_lists->fix_styles[#key] = PACKAGE;
+#include "packages_fix.h"
+#undef FixStyle
+#undef FIX_CLASS
+#define IMPROPER_CLASS
+#define ImproperStyle(key,Class)                \
+  pkg_lists->improper_styles[#key] = PACKAGE;
+#include "packages_improper.h"
+#undef ImproperStyle
+#undef IMPROPER_CLASS
+#define INTEGRATE_CLASS
+#define IntegrateStyle(key,Class)               \
+  pkg_lists->integrate_styles[#key] = PACKAGE;
+#include "packages_integrate.h"
+#undef IntegrateStyle
+#undef INTEGRATE_CLASS
+#define KSPACE_CLASS
+#define KSpaceStyle(key,Class)                  \
+  pkg_lists->kspace_styles[#key] = PACKAGE;
+#include "packages_kspace.h"
+#undef KSpaceStyle
+#undef KSPACE_CLASS
+#define MINIMIZE_CLASS
+#define MinimizeStyle(key,Class)                \
+  pkg_lists->minimize_styles[#key] = PACKAGE;
+#include "packages_minimize.h"
+#undef MinimizeStyle
+#undef MINIMIZE_CLASS
+#define PAIR_CLASS
+#define PairStyle(key,Class)                    \
+  pkg_lists->pair_styles[#key] = PACKAGE;
+#include "packages_pair.h"
+#undef PairStyle
+#undef PAIR_CLASS
+#define READER_CLASS
+#define ReaderStyle(key,Class)                  \
+  pkg_lists->reader_styles[#key] = PACKAGE;
+#include "packages_reader.h"
+#undef ReaderStyle
+#undef READER_CLASS
+#define REGION_CLASS
+#define RegionStyle(key,Class)                  \
+  pkg_lists->region_styles[#key] = PACKAGE;
+#include "packages_region.h"
+#undef RegionStyle
+#undef REGION_CLASS
+} 
+
+bool LAMMPS::is_installed_pkg(const char *pkg) 
+{
+  for (int i=0; installed_packages[i] != NULL; ++i)
+    if (strcmp(installed_packages[i],pkg) == 0) return true;
+
+  return false;
+}
+
+#define check_for_match(style,list,name)                                \
+  if (strcmp(list,#style) == 0) {                                       \
+    std::map<std::string,std::string> &styles(pkg_lists-> style ## _styles); \
+    if (styles.find(name) != styles.end()) {                            \
+      return styles[name].c_str();                                      \
+    }                                                                   \
+  }
+
+const char *LAMMPS::match_style(const char *style, const char *name)
+{
+  check_for_match(angle,style,name);
+  check_for_match(atom,style,name);
+  check_for_match(body,style,name);
+  check_for_match(bond,style,name);
+  check_for_match(command,style,name);
+  check_for_match(compute,style,name);
+  check_for_match(dump,style,name);
+  check_for_match(fix,style,name);
+  check_for_match(compute,style,name);
+  check_for_match(improper,style,name);
+  check_for_match(integrate,style,name);
+  check_for_match(kspace,style,name);
+  check_for_match(minimize,style,name);
+  check_for_match(pair,style,name);
+  check_for_match(reader,style,name);
+  check_for_match(region,style,name);
+  return NULL;
+}
+
 /* ----------------------------------------------------------------------
    help message for command line options and styles present in executable
 ------------------------------------------------------------------------- */

src/lammps.h

@@ -63,7 +63,9 @@ class LAMMPS {
 
   class CiteMe *citeme;          // citation info
 
+  const char *match_style(const char *style, const char *name);
   static const char * installed_packages[];
+  static bool is_installed_pkg(const char *pkg);
 
   static const bool has_git_info;
   static const char git_commit[];
@@ -79,6 +81,8 @@ class LAMMPS {
   void print_config(FILE *);    // print compile time settings
 
  private:
+  struct package_styles_lists *pkg_lists;
+  void init_pkg_lists();
   void help();
   LAMMPS() {};                   // prohibit using the default constructor
   LAMMPS(const LAMMPS &) {};     // prohibit using the copy constructor

src/utils.cpp

@@ -11,8 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include <mpi.h>
 #include <cstring>
 #include "utils.h"
+#include "lammps.h"
 #include "error.h"
 
 /*! \file utils.cpp */
@@ -123,6 +125,24 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size,
 
 /* ------------------------------------------------------------------ */
 
+std::string utils::check_packages_for_style(std::string style,
+                                            std::string name, LAMMPS *lmp)
+{
+  std::string errmsg = "Unrecognized " + style + " style " + name;
+  const char *pkg = lmp->match_style(style.c_str(),name.c_str());
+
+  if (pkg) {
+    errmsg += " is part of the " + std::string(pkg) + " package";
+    if (lmp->is_installed_pkg(pkg))
+      errmsg += ", but seems to be missing because of a dependency";
+    else
+      errmsg += " which is not enabled in this LAMMPS binary.";
+  }
+  return errmsg;
+}
+
+/* ------------------------------------------------------------------ */
+
 extern "C" {
   /* Typedef'd pointer to get abstract datatype. */
   typedef struct regex_t *re_t;

src/utils.h

@@ -23,6 +23,7 @@ namespace LAMMPS_NS {
 
   // forward declarations
   class Error;
+  class LAMMPS;
 
   namespace utils {
 
@@ -66,6 +67,15 @@ namespace LAMMPS_NS {
      */
     void sfgets(const char *srcname, int srcline, char *s, int size,
                 FILE *fp, const char *filename, Error *error);
+
+    /** \brief Report if a requested style is in a package or may have a typo
+     *
+     *  \param style type of style that is to be checked for
+     *  \param name  name of style that was not found
+     *  \param lmp   pointer to top-level LAMMPS class instance
+     *  \return string usable for error messages
+     */
+    std::string check_packages_for_style(std::string style, std::string name, LAMMPS *lmp);
   }
 }