Unverified Commit 91660010 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 2fbf86a5

src/.gitignore

+1 −0
Original line number Diff line number Diff line
@@ -5,6 +5,7 @@ 
/lmp_*



/style_*.h

/packages_*.h

/lmpinstalledpkgs.h

/lmpgitversion.h

src/lammps.cpp

+170 −2
Original line number Diff line number Diff line
@@ -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

+4 −0
Original line number Diff line number Diff line
@@ -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

+20 −0
Original line number Diff line number Diff line
@@ -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

+10 −0
Original line number Diff line number Diff line
@@ -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);

  }

}

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