add code to allow reporting which styles are part of what package
This commit is contained in:
Axel Kohlmeyer
172
src/lammps.cpp
172
src/lammps.cpp
@ -14,6 +14,8 @@
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#include <mpi.h>
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#include <cstring>
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#include <cctype>
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#include <map>
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#include <string>
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#include "lammps.h"
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#include "style_angle.h"
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#include "style_atom.h"
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@ -54,10 +56,29 @@
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#include "lmpinstalledpkgs.h"
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#include "lmpgitversion.h"
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using namespace LAMMPS_NS;
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static void print_style(FILE *fp, const char *str, int &pos);
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struct LAMMPS_NS::package_styles_lists {
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std::map<std::string,std::string> angle_styles;
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std::map<std::string,std::string> atom_styles;
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std::map<std::string,std::string> body_styles;
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std::map<std::string,std::string> bond_styles;
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std::map<std::string,std::string> command_styles;
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std::map<std::string,std::string> compute_styles;
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std::map<std::string,std::string> dihedral_styles;
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std::map<std::string,std::string> dump_styles;
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std::map<std::string,std::string> fix_styles;
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std::map<std::string,std::string> improper_styles;
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std::map<std::string,std::string> integrate_styles;
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std::map<std::string,std::string> kspace_styles;
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std::map<std::string,std::string> minimize_styles;
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std::map<std::string,std::string> pair_styles;
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std::map<std::string,std::string> reader_styles;
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std::map<std::string,std::string> region_styles;
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};
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using namespace LAMMPS_NS;
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/* ----------------------------------------------------------------------
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start up LAMMPS
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allocate fundamental classes (memory, error, universe, input)
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@ -86,6 +107,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
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initclock = MPI_Wtime();
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init_pkg_lists();
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// check if -mpi is first arg
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// if so, then 2 apps were launched with one mpirun command
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// this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS
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@ -693,6 +716,8 @@ LAMMPS::~LAMMPS()
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delete universe;
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delete error;
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delete memory;
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delete pkg_lists;
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}
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/* ----------------------------------------------------------------------
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@ -867,6 +892,149 @@ void LAMMPS::destroy()
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python = NULL;
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}
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/* ----------------------------------------------------------------------
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initialize lists of styles in packages
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------------------------------------------------------------------------- */
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void LAMMPS::init_pkg_lists()
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{
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pkg_lists = new package_styles_lists;
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#define PACKAGE "UNKNOWN"
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#define ANGLE_CLASS
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#define AngleStyle(key,Class) \
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pkg_lists->angle_styles[#key] = PACKAGE;
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#include "packages_angle.h"
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#undef AngleStyle
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#undef ANGLE_CLASS
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#define ATOM_CLASS
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#define AtomStyle(key,Class) \
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pkg_lists->atom_styles[#key] = PACKAGE;
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#include "packages_atom.h"
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#undef AtomStyle
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#undef ATOM_CLASS
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#define BODY_CLASS
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#define BodyStyle(key,Class) \
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pkg_lists->body_styles[#key] = PACKAGE;
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#include "packages_body.h"
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#undef BodyStyle
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#undef BODY_CLASS
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#define BOND_CLASS
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#define BondStyle(key,Class) \
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pkg_lists->bond_styles[#key] = PACKAGE;
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#include "packages_bond.h"
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#undef BondStyle
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#undef BOND_CLASS
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#define COMMAND_CLASS
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#define CommandStyle(key,Class) \
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pkg_lists->command_styles[#key] = PACKAGE;
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#include "packages_command.h"
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#undef CommandStyle
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#undef COMMAND_CLASS
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#define COMPUTE_CLASS
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#define ComputeStyle(key,Class) \
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pkg_lists->compute_styles[#key] = PACKAGE;
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#include "packages_compute.h"
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#undef ComputeStyle
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#undef COMPUTE_CLASS
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#define DIHEDRAL_CLASS
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#define DihedralStyle(key,Class) \
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pkg_lists->dihedral_styles[#key] = PACKAGE;
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#include "packages_dihedral.h"
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#undef DihedralStyle
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#undef DIHEDRAL_CLASS
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#define DUMP_CLASS
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#define DumpStyle(key,Class) \
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pkg_lists->dump_styles[#key] = PACKAGE;
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#include "packages_dump.h"
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#undef DumpStyle
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#undef DUMP_CLASS
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#define FIX_CLASS
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#define FixStyle(key,Class) \
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pkg_lists->fix_styles[#key] = PACKAGE;
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#include "packages_fix.h"
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#undef FixStyle
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#undef FIX_CLASS
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#define IMPROPER_CLASS
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#define ImproperStyle(key,Class) \
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pkg_lists->improper_styles[#key] = PACKAGE;
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#include "packages_improper.h"
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#undef ImproperStyle
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#undef IMPROPER_CLASS
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#define INTEGRATE_CLASS
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#define IntegrateStyle(key,Class) \
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pkg_lists->integrate_styles[#key] = PACKAGE;
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#include "packages_integrate.h"
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#undef IntegrateStyle
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#undef INTEGRATE_CLASS
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#define KSPACE_CLASS
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#define KSpaceStyle(key,Class) \
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pkg_lists->kspace_styles[#key] = PACKAGE;
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#include "packages_kspace.h"
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#undef KSpaceStyle
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#undef KSPACE_CLASS
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#define MINIMIZE_CLASS
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#define MinimizeStyle(key,Class) \
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pkg_lists->minimize_styles[#key] = PACKAGE;
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#include "packages_minimize.h"
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#undef MinimizeStyle
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#undef MINIMIZE_CLASS
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#define PAIR_CLASS
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#define PairStyle(key,Class) \
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pkg_lists->pair_styles[#key] = PACKAGE;
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#include "packages_pair.h"
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#undef PairStyle
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#undef PAIR_CLASS
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#define READER_CLASS
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#define ReaderStyle(key,Class) \
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pkg_lists->reader_styles[#key] = PACKAGE;
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#include "packages_reader.h"
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#undef ReaderStyle
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#undef READER_CLASS
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#define REGION_CLASS
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#define RegionStyle(key,Class) \
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pkg_lists->region_styles[#key] = PACKAGE;
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#include "packages_region.h"
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#undef RegionStyle
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#undef REGION_CLASS
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}
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bool LAMMPS::is_installed_pkg(const char *pkg)
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{
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for (int i=0; installed_packages[i] != NULL; ++i)
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if (strcmp(installed_packages[i],pkg) == 0) return true;
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return false;
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}
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#define check_for_match(style,list,name) \
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if (strcmp(list,#style) == 0) { \
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std::map<std::string,std::string> &styles(pkg_lists-> style ## _styles); \
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if (styles.find(name) != styles.end()) { \
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return styles[name].c_str(); \
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} \
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}
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const char *LAMMPS::match_style(const char *style, const char *name)
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{
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check_for_match(angle,style,name);
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check_for_match(atom,style,name);
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check_for_match(body,style,name);
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check_for_match(bond,style,name);
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check_for_match(command,style,name);
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check_for_match(compute,style,name);
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check_for_match(dump,style,name);
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check_for_match(fix,style,name);
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check_for_match(compute,style,name);
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check_for_match(improper,style,name);
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check_for_match(integrate,style,name);
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check_for_match(kspace,style,name);
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check_for_match(minimize,style,name);
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check_for_match(pair,style,name);
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check_for_match(reader,style,name);
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check_for_match(region,style,name);
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return NULL;
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}
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/* ----------------------------------------------------------------------
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help message for command line options and styles present in executable
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------------------------------------------------------------------------- */
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