libliggghts-dev 3.7.0+repack1-1 / usr / include / liggghts / input.h

/* ----------------------------------------------------------------------
    This is the

    ██╗     ██╗ ██████╗  ██████╗  ██████╗ ██╗  ██╗████████╗███████╗
    ██║     ██║██╔════╝ ██╔════╝ ██╔════╝ ██║  ██║╚══██╔══╝██╔════╝
    ██║     ██║██║  ███╗██║  ███╗██║  ███╗███████║   ██║   ███████╗
    ██║     ██║██║   ██║██║   ██║██║   ██║██╔══██║   ██║   ╚════██║
    ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║  ██║   ██║   ███████║
    ╚══════╝╚═╝ ╚═════╝  ╚═════╝  ╚═════╝ ╚═╝  ╚═╝   ╚═╝   ╚══════╝®

    DEM simulation engine, released by
    DCS Computing Gmbh, Linz, Austria
    http://www.dcs-computing.com, office@dcs-computing.com

    LIGGGHTS® is part of CFDEM®project:
    http://www.liggghts.com | http://www.cfdem.com

    Core developer and main author:
    Christoph Kloss, christoph.kloss@dcs-computing.com

    LIGGGHTS® is open-source, distributed under the terms of the GNU Public
    License, version 2 or later. It is distributed in the hope that it will
    be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
    of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
    received a copy of the GNU General Public License along with LIGGGHTS®.
    If not, see http://www.gnu.org/licenses . See also top-level README
    and LICENSE files.

    LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
    the producer of the LIGGGHTS® software and the CFDEM®coupling software
    See http://www.cfdem.com/terms-trademark-policy for details.

-------------------------------------------------------------------------
    Contributing author and copyright for this file:
    This file is from LAMMPS, but has been modified. Copyright for
    modification:

    Copyright 2012-     DCS Computing GmbH, Linz
    Copyright 2009-2012 JKU Linz

    Copyright of original file:
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov

    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
    certain rights in this software.  This software is distributed under
    the GNU General Public License.
------------------------------------------------------------------------- */

#ifndef LMP_INPUT_H
#define LMP_INPUT_H

#include <stdio.h>
#include "pointers.h"
#include <map>
#include <string>

namespace LAMMPS_NS {

class Input : protected Pointers {

 friend class Info;
 friend class LAMMPS;

 public:
  int narg;                    // # of command args
  char **arg;                  // parsed args for command
  class Variable *variable;    // defined variables

  Input(class LAMMPS *, int, char **);
  ~Input();
  void file();                   // process all input
  void file(const char *);       // process an input script
  char *one(const char *);       // process a single command
  void substitute(char *&, char *&, int &, int &, int);
                                 // substitute for variables in a string

  bool seed_check_throw_error()  
  { return seed_check_error; }

 protected: 
  int me;                      // proc ID
  char *command;               // ptr to current command
  int maxarg;                  // max # of args in arg
  char *line,*copy,*work;      // input line & copy and work string
  int maxline,maxcopy,maxwork; // max lengths of char strings
  int echo_screen;             // 0 = no, 1 = yes
  int echo_log;                // 0 = no, 1 = yes
  int nfile,maxfile;           // current # and max # of open input files
  int label_active;            // 0 = no label, 1 = looking for label
  char *labelstr;              // label string being looked for
  int jump_skip;               // 1 if skipping next jump, 0 otherwise
  int ifthenelse_flag;         // 1 if executing commands inside an if-then-else

  FILE **infiles;              // list of open input files
  FILE *nonlammps_file;        

  bool seed_check_error;       

  typedef void (*CommandCreator)(LAMMPS *, int, char **);
  std::map<std::string,CommandCreator> *command_map;

  template <typename T> static void command_creator(LAMMPS *, int, char **);

  void parse();                      // parse an input text line
  void parse_nonlammps();            
  char *nextword(char *, char **);       // find next word in string with quotes
  void reallocate(char *&, int &, int);  // reallocate a char string
  int execute_command();             // execute a single command

  void clear();                // input script commands
  void echo();
  void ifthenelse();
  void include();
  void jump();
  void label();
  void log();
  void next_command();
  void partition();
  void print();
  void quit();
  void shell();
  void variable_command();

  void angle_coeff();          // LAMMPS commands
  void angle_style();
  void atom_modify();
  void atom_style();
  void bond_coeff();
  void bond_style();
  void boundary();
  void box();
  void communicate();
  void compute();
  void compute_modify();
  void dielectric();
  void dihedral_coeff();
  void dihedral_style();
  void dimension();
  void dump();
  void dump_modify();
  void fix();
  void fix_modify();
  void force_dt_reset();          
  void group_command();
  void improper_coeff();
  void improper_style();
  void kspace_modify();
  void kspace_style();
  void lattice();
  void mass();
  void min_modify();
  void min_style();
  void modify_timing();
  void neighbor_command();
  void newton();
  void package();
  void pair_coeff();
  void pair_modify();
  void pair_style();
  void pair_write();
  void processors();
  void region();
  void reset_timestep();
  void restart();
  void run_style();
  void soft_particles(); 
  void hard_particles();
  void write_restart_on_signal();
  void special_bonds();
  void suffix();
  void thermo();
  void thermo_modify();
  void thermo_style();
  void thermo_log();
  void timestep();
  void uncompute();
  void undump();
  void unfix();
  void units();
};

}

#endif

/* ERROR/WARNING messages:

E: Label wasn't found in input script

Self-explanatory.

E: Unknown command: %s

The command is not known to LAMMPS.  Check the input script.

E: Invalid use of library file() function

UNDOCUMENTED

E: Cannot open input script %s

Self-explanatory.

E: Unbalanced quotes in input line

No matching end double quote was found following a leading double
quote.

E: Input line quote not followed by whitespace

An end quote must be followed by whitespace.

E: Invalid variable name

Variable name used in an input script line is invalid.

E: Invalid immediate variable

Syntax of immediate value is incorrect.

E: Substitution for illegal variable

Input script line contained a variable that could not be substituted
for.

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Cannot use include command within an if command

UNDOCUMENTED

E: Cannot open logfile %s

The LAMMPS log file specified in the input script cannot be opened.
Check that the path and name are correct.

E: Angle_coeff command before simulation box is defined

The angle_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Angle_coeff command before angle_style is defined

Coefficients cannot be set in the data file or via the angle_coeff
command until an angle_style has been assigned.

E: Angle_coeff command when no angles allowed

The chosen atom style does not allow for angles to be defined.

E: Angle_style command when no angles allowed

The chosen atom style does not allow for angles to be defined.

E: Atom_style command after simulation box is defined

The atom_style command cannot be used after a read_data,
read_restart, or create_box command.

E: Bond_coeff command before simulation box is defined

The bond_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Bond_coeff command before bond_style is defined

Coefficients cannot be set in the data file or via the bond_coeff
command until an bond_style has been assigned.

E: Bond_coeff command when no bonds allowed

The chosen atom style does not allow for bonds to be defined.

E: Bond_style command when no bonds allowed

The chosen atom style does not allow for bonds to be defined.

E: Boundary command after simulation box is defined

The boundary command cannot be used after a read_data, read_restart,
or create_box command.

E: Box command after simulation box is defined

The box command cannot be used after a read_data, read_restart, or
create_box command.

E: Dihedral_coeff command before simulation box is defined

The dihedral_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Dihedral_coeff command before dihedral_style is defined

Coefficients cannot be set in the data file or via the dihedral_coeff
command until an dihedral_style has been assigned.

E: Dihedral_coeff command when no dihedrals allowed

The chosen atom style does not allow for dihedrals to be defined.

E: Dihedral_style command when no dihedrals allowed

The chosen atom style does not allow for dihedrals to be defined.

E: Dimension command after simulation box is defined

The dimension command cannot be used after a read_data,
read_restart, or create_box command.

E: Improper_coeff command before simulation box is defined

The improper_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Improper_coeff command before improper_style is defined

Coefficients cannot be set in the data file or via the improper_coeff
command until an improper_style has been assigned.

E: Improper_coeff command when no impropers allowed

The chosen atom style does not allow for impropers to be defined.

E: Improper_style command when no impropers allowed

The chosen atom style does not allow for impropers to be defined.

E: KSpace style has not yet been set

Cannot use kspace_modify command until a kspace style is set.

E: Mass command before simulation box is defined

The mass command cannot be used before a read_data, read_restart, or
create_box command.

E: Min_style command before simulation box is defined

The min_style command cannot be used before a read_data, read_restart,
or create_box command.

E: Newton bond change after simulation box is defined

The newton command cannot be used to change the newton bond value
after a read_data, read_restart, or create_box command.

E: Package command after simulation box is defined

The package command cannot be used afer a read_data, read_restart, or
create_box command.

E: Package cuda command without USER-CUDA installed

The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.

E: Pair_coeff command before simulation box is defined

The pair_coeff command cannot be used before a read_data,
read_restart, or create_box command.

E: Pair_coeff command before pair_style is defined

Self-explanatory.

E: Pair_modify command before pair_style is defined

Self-explanatory.

E: Pair_write command before pair_style is defined

Self-explanatory.

E: Processors command after simulation box is defined

The processors command cannot be used after a read_data, read_restart,
or create_box command.

E: Run_style command before simulation box is defined

The run_style command cannot be used before a read_data,
read_restart, or create_box command.

E: Units command after simulation box is defined

The units command cannot be used after a read_data, read_restart, or
create_box command.

U: Another input script is already being processed

Cannot attempt to open a 2nd input script, when the original file is
still being processed.

*/